molssiai-hub/pm7 · Datasets at Hugging Face

MOPAC_1901/PM7_reference

Cr(CO)3(C6H5CH3)

1,901

0

1

[O][C][Cr](C1C=C[CH]C(=C1)C)([C][O])[C][O]

3.1.0

CC1=CC([Cr]([C-2][O-])([C-2][O-])[C-2][O-])C=C[CH-]1

2024.03.5

CC1=CC(C=C[CH]1)[Cr]([C][O])([C][O])[C][O]

20240905

[ "PULAY", "PM7" ]

Cr(CO)3(C6H5CH3) H=-90.63 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22 ]

[ 24, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 6, 6, 6, 6, 8, 8, 8, 1, 1, 1 ]

[ "Cr", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "C", "C", "C", "C", "O", "O", "O", "H", "H", "H" ]

[ 1.871399998664856, 0, 0, -0.0015999999595806003, 1.5039000511169434, 0, -0.03269999846816063, 0.8083000183105469, -1.208299994468689, -0.11180000007152557, -0.6277999877929688, -1.2145999670028687, -0.1347000002861023, -1.3249000310897827, -0.007799999788403511, -0.10620000213384628, -0.6116999983787537, 1.2404999732971191, -0.04190000146627426, 0.7835999727249146, 1.2490999698638916, -0.04050000011920929, 2.594399929046631, 0.01899999938905239, -0.09989999979734421, 1.3436000347137451, -2.1591999530792236, -0.23229999840259552, -1.146399974822998, -2.167099952697754, -0.27630001306533813, -2.408600091934204, 0.010200000368058681, -0.22390000522136688, -1.1727999448776245, 2.1684000492095947, -0.13500000536441803, 1.548699975013733, 2.5246999263763428, 3.0673000812530518, 1.1841000318527222, 0.8424000144004822, 2.9553000926971436, -1.4003000259399414, 0.6474000215530396, 3.014899969100952, 0.06759999692440033, -1.4938000440597534, 3.765399932861328, 1.9523999691009521, 1.3840999603271484, 3.580699920654297, -2.2967000007629395, 1.0650999546051025, 3.681299924850464, 0.11389999836683273, -2.4549999237060547, 0.42890000343322754, 2.493299961090088, 2.4955999851226807, -1.1848000288009644, 1.8097000122070312, 2.740999937057495, 0.23759999871253967, 0.9804999828338623, 3.3898000717163086 ]

[ 1, 16, 1, 1, 3, 1, 1, 15, 1, 1, 14, 1, 2, 3, 1, 2, 8, 1, 2, 7, 2, 3, 9, 1, 3, 4, 1, 4, 10, 1, 4, 5, 2, 5, 11, 1, 5, 6, 1, 6, 7, 1, 6, 12, 1, 7, 13, 1, 13, 20, 1, 13, 21, 1, 13, 22, 1, 14, 17, 1, 15, 18, 1, 16, 19, 1 ]

-379.19592

null

NIST

kJ/mol

null

-380.622664

kJ/mol

MOPAC_1902/PM7_reference

Cr(CO)3(C6H6)

1,902

0

1

[O][C][Cr]12([C][O])([C][O])C3[CH]C2[CH]C1[CH]3

3.1.0

[O-][C-2][Cr]12([C-2][O-])([C-2][O-])C3[CH-]C1[CH-]C2[CH-]3

2024.03.5

[CH]1C2[CH]C3[CH]C1[Cr]23([C][O])([C][O])[C][O]

20240905

[ "SHIFT=10", "PULAY", "PM7" ]

Cr(CO)3(C6H6) H=-83.72 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19 ]

[ 24, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 6, 6, 6, 8, 8, 8 ]

[ "Cr", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "C", "C", "C", "O", "O", "O" ]

[ 0, 0, 0, 2.3880999088287354, 0, 0, 1.993399977684021, 0, 1.3624999523162842, 1.1382999420166016, -1.020300030708313, 1.8370000123977661, 0.7361999750137329, -2.0789999961853027, 0.9829999804496765, 1.1385999917984009, -2.068000078201294, -0.3718999922275543, 1.9947999715805054, -1.0489000082015991, -0.8619999885559082, 3.1050000190734863, 0.7501999735832214, -0.3513000011444092, 2.394200086593628, 0.7462999820709229, 2.0471999645233154, 0.8902999758720398, -1.0666999816894531, 2.902899980545044, 0.17440000176429749, -2.9219000339508057, 1.3833999633789062, 0.892300009727478, -2.918800115585327, -1.0160000324249268, 2.3919999599456787, -1.1081000566482544, -1.874500036239624, -0.039500001817941666, 1.725000023841858, -0.7559999823570251, -1.3389999866485596, -0.45579999685287476, -1.2472000122070312, -1.3968000411987305, 0.5841000080108643, 1.124400019645691, -0.009700000286102295, 2.796299934387207, -1.2253999710083008, -2.146199941635132, -0.7427999973297119, -2.043800115585327, -2.241499900817871, 0.9606000185012817, 1.84089994430542 ]

[ 1, 15, 1, 1, 14, 1, 1, 6, 1, 1, 2, 1, 1, 16, 1, 1, 4, 1, 2, 7, 1, 2, 8, 1, 2, 3, 1, 3, 4, 1, 3, 9, 1, 4, 5, 1, 4, 10, 1, 5, 6, 1, 5, 11, 1, 6, 12, 1, 6, 7, 1, 7, 13, 1, 14, 17, 1, 15, 18, 1, 16, 19, 1 ]

-350.28448

null

NIST

kJ/mol

null

-335.121664

kJ/mol

MOPAC_1903/PM7_reference

Cr(CO)3(C7H8)

1,903

0

1

[O][C][Cr]1([C][O])([C][O])C2[CH]C[CH]C1C=C2

3.1.0

[O-][C-2][Cr]1([C-2][O-])([C-2][O-])C2C=CC1[CH-]C[CH-]2

2024.03.5

C1[CH]C2C=CC([CH]1)[Cr]2([C][O])([C][O])[C][O]

20240905

[ "SHIFT=5", "RELSCF=10", "PULAY", "PM7" ]

Cr(CO)3(C7H8) H=-53.01 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22 ]

[ 24, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 8, 8, 8 ]

[ "Cr", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "O", "O", "O" ]

[ 0, 0, 0, 1.9078999757766724, 0, 0, 0.11270000040531158, 0, -1.9021999835968018, 0.08510000258684158, -1.888800024986267, -0.08299999684095383, -2.0961999893188477, 1.020300030708313, -0.21809999644756317, -2.363600015640259, -0.12370000034570694, 0.49399998784065247, -0.649399995803833, -0.11580000072717667, 2.3292999267578125, 0.07540000230073929, 1.0288000106811523, 2.1038999557495117, -0.23579999804496765, 2.0910000801086426, 1.15910005569458, -1.1790000200271606, 2.0875000953674316, 0.1518000066280365, -2.0975000858306885, -0.2847999930381775, 1.9642000198364258, -2.6412999629974365, 1.1912000179290771, -1.1605000495910645, -3.0399999618530273, -0.8740000128746033, 0.07209999859333038, -0.27149999141693115, -0.8618999719619751, 3.0355000495910645, 0.9794999957084656, 1.2049000263214111, 2.7090001106262207, 0.3573000133037567, 3.007699966430664, 1.2963999509811401, -1.277899980545044, 3.000999927520752, -0.45419999957084656, -2.471100091934204, -1.2711000442504883, 2.318000078201294, -2.704400062561035, 0.4675999879837036, 2.527899980545044, 3.0752999782562256, 0.0044999998062849045, -0.013799999840557575, 0.16599999368190765, 0.012799999676644802, -3.0683999061584473, 0.08659999817609787, -3.0560998916625977, -0.12470000237226486 ]

[ 1, 3, 1, 1, 5, 1, 1, 4, 1, 1, 2, 1, 1, 8, 1, 2, 20, 1, 3, 21, 1, 4, 22, 1, 5, 12, 1, 5, 10, 1, 5, 6, 1, 6, 13, 1, 6, 11, 1, 7, 11, 1, 7, 8, 1, 7, 14, 1, 8, 9, 1, 8, 15, 1, 9, 10, 2, 9, 16, 1, 10, 17, 1, 11, 18, 1, 11, 19, 1 ]

-221.79384

null

NIST

kJ/mol

null

-322.891832

kJ/mol

MOPAC_1904/PM7_reference

Cr(CO)3(Ph-O-Me)

1,904

0

1

COC1=CC2[CH]C([CH]1)[Cr]2([C][O])([C][O])[C][O]

3.1.0

COC1=CC2[CH-]C([CH-]1)[Cr]2([C-2][O-])([C-2][O-])[C-2][O-]

2024.03.5

COC1=CC2[CH]C([CH]1)[Cr]2([C][O])([C][O])[C][O]

20240905

[ "PULAY", "PM7" ]

Cr(CO)3(Ph-O-Me) H=-117 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23 ]

[ 24, 6, 6, 6, 8, 8, 8, 6, 6, 6, 6, 6, 6, 8, 6, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "Cr", "C", "C", "C", "O", "O", "O", "C", "C", "C", "C", "C", "C", "O", "C", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 1.8127000331878662, 0, 0, 3.2114999294281006, 1.267300009727478, 0, 2.9463999271392822, -1.1194000244140625, 1.0025999546051025, 2.610100030899048, -0.7330999970436096, -1.5353000164031982, 4.053999900817871, 2.078700065612793, -0.011800000444054604, 3.611999988555908, -1.8348000049591064, 1.6474000215530396, 3.0657999515533447, -1.2015999555587769, -2.5069000720977783, -0.056699998676776886, 1.4097000360488892, -0.6531999707221985, -0.3231000006198883, 0.09650000184774399, -1.0644999742507935, -0.3926999866962433, -0.9649999737739563, -0.11050000041723251, -0.10740000009536743, -0.7042999863624573, 1.2382999658584595, 0.16130000352859497, 0.6256999969482422, 1.687000036239624, 0.17299999296665192, 1.6611000299453735, 0.7401000261306763, 0.31700000166893005, 2.9837000370025635, 1.0069999694824219, 0.5547999739646912, 3.352099895477295, 2.3605000972747803, -0.10830000042915344, 2.250499963760376, -1.3450000286102295, -0.6036999821662903, -0.10329999774694443, -2.1052000522613525, -0.7177000045776367, -1.9543999433517456, -0.430400013923645, -0.21879999339580536, -1.4967000484466553, 1.9866000413894653, 0.27000001072883606, 0.8169000148773193, 2.7502999305725098, 0.6359999775886536, 4.447000026702881, 2.285399913787842, 1.4945000410079956, 2.9230000972747803, 2.7239999771118164, -0.290800005197525, 3.0748000144958496, 2.997299909591675 ]

[ 1, 4, 1, 1, 9, 1, 1, 2, 1, 1, 3, 1, 1, 11, 1, 2, 5, 1, 3, 6, 1, 4, 7, 1, 8, 16, 1, 8, 9, 1, 8, 13, 1, 9, 17, 1, 9, 10, 1, 10, 18, 1, 10, 11, 1, 11, 12, 1, 11, 19, 1, 12, 13, 2, 12, 20, 1, 13, 14, 1, 14, 15, 1, 15, 21, 1, 15, 22, 1, 15, 23, 1 ]

-489.528

null

NIST

kJ/mol

null

-501.230648

kJ/mol

MOPAC_1905/PM7_reference

Cr(CO)4(C7)

1,905

0

1

[O][C][Cr](C1[CH]C2CC1[CH][CH]2)([C][O])([C][O])[C][O]

3.1.0

[O-][C-2][Cr]([C-2][O-])([C-2][O-])([C-2][O-])C1[CH-]C2[CH-][CH-]C1C2

2024.03.5

C1C2[CH][CH]C1C([CH]2)[Cr]([C][O])([C][O])([C][O])[C][O]

20240905

[ "PULAY", "PM7" ]

Cr(CO)4(C7) H=-73.37 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24 ]

[ 6, 6, 6, 6, 6, 6, 6, 24, 6, 6, 6, 6, 8, 8, 8, 8, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "C", "C", "C", "C", "C", "C", "C", "Cr", "C", "C", "C", "C", "O", "O", "O", "O", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.3911999464035034, 0, 0, 0.003000000026077032, 0, -2.4426000118255615, 1.3897000551223755, -0.0006000000284984708, -2.4423999786376953, 1.8371000289916992, 0.8399999737739563, -1.222000002861023, -0.444599986076355, 0.840399980545044, -1.222000002861023, 0.6962000131607056, 1.9214999675750732, -1.22160005569458, 0.6948000192642212, -1.8940000534057617, -1.2001999616622925, 0.6904000043869019, -3.242500066757202, 0.1590999960899353, 0.6935999989509583, -3.2797999382019043, -2.5299999713897705, -1.3142999410629272, -1.968000054359436, -1.2005000114440918, 2.703900098800659, -1.9745999574661255, -1.1994999647140503, 0.6836000084877014, -4.041800022125244, 1.0080000162124634, 3.860300064086914, -2.0167999267578125, -1.1967999935150146, -2.470599889755249, -2.0051000118255615, -1.1979999542236328, 0.6845999956130981, -4.104100227355957, -3.3540000915527344, -0.6646000146865845, -0.16979999840259552, 0.8270999789237976, 2.0555999279022217, -0.17030000686645508, 0.8270999789237976, -0.6650000214576721, -0.19529999792575836, -3.2609000205993652, 2.0580999851226807, -0.1965000033378601, -3.260200023651123, 2.861799955368042, 1.2015000581741333, -1.223099946975708, -1.4694000482559204, 1.2021000385284424, -1.2235000133514404, 0.6962000131607056, 2.5615999698638916, -2.1070001125335693, 0.6963000297546387, 2.56030011177063, -0.335099995136261 ]

[ 1, 6, 1, 1, 8, 1, 1, 2, 1, 1, 17, 1, 2, 5, 1, 2, 18, 1, 3, 19, 1, 3, 4, 1, 3, 6, 1, 4, 20, 1, 4, 5, 1, 5, 21, 1, 5, 7, 1, 6, 22, 1, 6, 7, 1, 7, 23, 1, 7, 24, 1, 8, 10, 1, 8, 11, 1, 8, 12, 1, 8, 9, 1, 9, 13, 1, 10, 16, 1, 11, 15, 1, 12, 14, 1 ]

-306.98008

null

NIST

kJ/mol

null

-412.161656

kJ/mol

MOPAC_1906/PM7_reference

Cr(CO)4(Piperidine)2

1,906

0

1

[O][C][Cr](N1CCCCC1)(N1CCCCC1)([C][O])([C][O])[C][O]

3.1.0

[O-][C-2][Cr]([C-2][O-])([C-2][O-])([C-2][O-])(N1CCCCC1)N1CCCCC1

2024.03.5

C1CCN(CC1)[Cr]([C][O])([C][O])([C][O])([C][O])N2CCCCC2

20240905

[ "SHIFT=10", "PM7" ]

Cr(CO)4(Piperidine)2 H=-189.0 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41 ]

[ 7, 6, 6, 6, 6, 6, 24, 6, 6, 6, 6, 8, 8, 8, 8, 7, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "N", "C", "C", "C", "C", "C", "Cr", "C", "C", "C", "C", "O", "O", "O", "O", "N", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.488700032234192, 0, 0, 2.0522000789642334, 0, 1.4375, 1.569200038909912, 1.2411999702453613, 2.196199893951416, 0.041999999433755875, 1.3427000045776367, 2.111999988555908, -0.4092000126838684, 1.281599998474121, 0.6371999979019165, -1.1216000318527222, -1.3787000179290771, -0.5683000087738037, 0.1251000016927719, -2.7428998947143555, 0.33239999413490295, -2.373300075531006, -0.01269999984651804, -1.4494999647140503, -2.283799886703491, -1.11080002784729, 1.1052000522613525, 0.04360000044107437, -1.6619999408721924, -2.2327001094818115, -2.953000068664551, -0.9532999992370605, 2.0322000980377197, 0.7249000072479248, -1.8525999784469604, -3.1445000171661377, -3.0992000102996826, 0.7621999979019165, -1.9016000032424927, 0.83160001039505, -3.509999990463257, 0.8259999752044678, -2.241499900817871, -2.7730000019073486, -1.1013000011444092, -3.7260000705718994, -2.8183999061584473, -0.9990000128746033, -4.185100078582764, -3.8612000942230225, 0.04259999841451645, -3.6919000148773193, -5.25629997253418, -0.3580000102519989, -2.1786999702453613, -5.225500106811523, -0.6015999913215637, -1.8272000551223755, -4.1097002029418945, -1.6092000007629395, 1.8732000589370728, 0.8873999714851379, -0.5501000285148621, 1.8676999807357788, -0.8880000114440918, -0.5468999743461609, 3.1549999713897705, -0.031199999153614044, 1.4112000465393066, 1.7297999858856201, -0.9160000085830688, 1.9663000106811523, 2.0346999168395996, 2.1507999897003174, 1.7735999822616577, 1.8941999673843384, 1.1971999406814575, 3.251499891281128, -0.30959999561309814, 2.279099941253662, 2.578000068664551, -0.4253999888896942, 0.5189999938011169, 2.682499885559082, -1.511299967765808, 1.3978999853134155, 0.5803999900817871, 0.019700000062584877, 2.143899917602539, 0.08020000159740448, -4.173399925231934, -3.0585999488830566, -1.9888999462127686, -4.117199897766113, -1.8178999423980713, -0.7208999991416931, -5.285099983215332, -3.850800037384033, 0.12960000336170197, -3.7936999797821045, -3.5927000045776367, 1.041200041770935, -4.216599941253662, -5.597700119018555, -1.2696000337600708, -3.9402999877929688, -5.992499828338623, 0.4275999963283539, -1.8282999992370605, -6.201200008392334, -0.9797000288963318, -1.6446000337600708, -5.053599834442139, 0.35109999775886536, -0.7354000210762024, -4.118100166320801, -1.8071999549865723, -2.3178000450134277, -4.320499897003174, -2.585200071334839 ]

[ 1, 7, 1, 1, 2, 1, 1, 6, 1, 2, 22, 1, 2, 23, 1, 2, 3, 1, 3, 24, 1, 3, 25, 1, 3, 4, 1, 4, 26, 1, 4, 5, 1, 4, 27, 1, 5, 6, 1, 5, 28, 1, 5, 29, 1, 6, 31, 1, 6, 30, 1, 7, 11, 1, 7, 9, 1, 7, 16, 1, 7, 8, 1, 7, 10, 1, 8, 15, 1, 9, 14, 1, 10, 12, 1, 11, 13, 1, 16, 21, 1, 16, 17, 1, 17, 32, 1, 17, 33, 1, 17, 18, 1, 18, 19, 1, 18, 34, 1, 18, 35, 1, 19, 36, 1, 19, 20, 1, 19, 37, 1, 20, 21, 1, 20, 38, 1, 20, 39, 1, 21, 41, 1, 21, 40, 1 ]

-790.776

null

NIST

kJ/mol

null

-769.27024

kJ/mol

MOPAC_1907/PM7_reference

Cr(CO)4(Py)2

1,907

0

1

[O][C][Cr](N1[CH]C=CC=C1)(N1[CH]C=CC=C1)([C][O])([C][O])[C][O]

3.1.0

[O-][C-2][Cr]([C-2][O-])([C-2][O-])([C-2][O-])(N1C=CC=C[CH-]1)N1C=CC=C[CH-]1

2024.03.5

C1=C[CH]N(C=C1)[Cr]([C][O])([C][O])([C][O])([C][O])N2C=CC=C[CH]2

20240905

[ "SHIFT=80", "PULAY", "PM7" ]

Cr(CO)4(Py)2 H=-92.7 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31 ]

[ 7, 6, 6, 6, 6, 6, 24, 6, 6, 6, 6, 8, 8, 8, 8, 7, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "N", "C", "C", "C", "C", "C", "Cr", "C", "C", "C", "C", "O", "O", "O", "O", "N", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.3688000440597534, 0, 0, 2.1435999870300293, 0, 1.1585999727249146, 1.5155999660491943, -0.002099999925121665, 2.4014999866485596, 0.12319999933242798, -0.00430000014603138, 2.433500051498413, -0.5892000198364258, -0.0031999999191612005, 1.23580002784729, -1.128999948501587, 0.008200000040233135, -1.7843999862670898, 0.05429999902844429, -1.3934999704360962, -2.5404999256134033, -2.3122000694274902, 1.410599946975708, -1.029099941253662, -2.3183000087738037, -1.3948999643325806, -1.0400999784469604, 0.058400001376867294, 1.412500023841858, -2.5292000770568848, -3.0188000202178955, -2.216599941253662, -0.6039000153541565, 0.7552000284194946, 2.2370998859405518, -2.9658000469207764, -3.0064001083374023, 2.233799934387207, -0.5857999920845032, 0.7491999864578247, -2.2151999473571777, -2.9856998920440674, -2.258699893951416, 0.01769999973475933, -3.5692999362945557, -2.6477999687194824, 1.1791000366210938, -4.1803998947143555, -3.3915998935699463, 1.2228000164031982, -5.3582000732421875, -3.7744998931884766, 0.03200000151991844, -5.970300197601318, -3.3933000564575195, -1.166100025177002, -5.371300220489502, -2.6496999263763428, -1.1366000175476074, -4.19290018081665, 1.8564000129699707, 0.0007999999797903001, -0.984000027179718, 3.23009991645813, 0.001500000013038516, 1.0848000049591064, 2.095599889755249, -0.002300000051036477, 3.3213000297546387, -0.4106000065803528, -0.006800000090152025, 3.382699966430664, -1.6872999668121338, -0.004600000102072954, 1.2527999877929688, -2.3420000076293945, 2.113800048828125, -3.691699981689453, -3.66729998588562, 2.183500051498413, -5.790500164031982, -4.354599952697754, 0.037300001829862595, -6.889900207519531, -3.6705000400543213, -2.121500015258789, -5.814300060272217, -2.345400094985962, -2.0768001079559326, -3.714200019836426 ]

[ 1, 7, 1, 1, 2, 1, 1, 6, 1, 2, 22, 1, 2, 3, 1, 3, 23, 1, 3, 4, 2, 4, 5, 1, 4, 24, 1, 5, 6, 2, 5, 25, 1, 6, 26, 1, 7, 16, 1, 7, 8, 1, 7, 11, 1, 7, 10, 1, 7, 9, 1, 8, 15, 1, 9, 14, 1, 10, 12, 1, 11, 13, 1, 16, 21, 1, 16, 17, 1, 17, 18, 1, 17, 27, 1, 18, 19, 2, 18, 28, 1, 19, 29, 1, 19, 20, 1, 20, 30, 1, 20, 21, 2, 21, 31, 1 ]

-387.8568

null

NIST

kJ/mol

null

-354.020792

kJ/mol

MOPAC_1908/PM7_reference

Cr(CO)4, anion

1,908

-1

2

[O][C][Cr-]([C][O])([C][O])[C][O]

3.1.0

[O-][C-2][Cr]([C-2][O-])([C-2][O-])[C-2][O-]

2024.03.5

[C]([O])[Cr]([C][O])([C][O])[C][O]

20240905

[ "RELSCF=100", "SYMMETRY", "SHIFT=5", "CHARGE=-1", "PM7" ]

Cr(CO)4, anion HR=NIST H=-66.12

[ 1, 2, 3, 4, 5, 6, 7, 8, 9 ]

[ 24, 6, 6, 6, 6, 8, 8, 8, 8 ]

[ "Cr", "C", "C", "C", "C", "O", "O", "O", "O" ]

[ 0, 0, 0, 1.934999942779541, 0, 0, -0.6449999809265137, 0, -1.8243000507354736, -0.6449999809265137, -1.5799000263214111, 0.9121000170707703, -0.6449999809265137, 1.5799000263214111, 0.9121000170707703, 3.11080002784729, 0, 0, -1.0369000434875488, 0, -2.9328999519348145, -1.0369000434875488, -2.5399999618530273, 1.4664000272750854, -1.0369000434875488, 2.5399999618530273, 1.4664000272750854 ]

[ 1, 3, 1, 1, 2, 1, 1, 4, 1, 1, 5, 1, 2, 6, 1, 3, 7, 1, 4, 8, 1, 5, 9, 1 ]

-276.64608

null

NIST

kJ/mol

null

-317.645096

kJ/mol

MOPAC_1909/PM7_reference

Cr(CO)5(Piperidine)

1,909

0

2

[O][C][Cr](N1CCCCC1)([C][O])([C][O])([C][O])[C][O]

3.1.0

[O-][C-2][Cr]([C-2][O-])([C-2][O-])([C-2][O-])([C-2][O-])N1CCCCC1

2024.03.5

C1CCN(CC1)[Cr]([C][O])([C][O])([C][O])([C][O])[C][O]

20240905

[ "UHF", "PULAY", "PM7" ]

Cr(CO)5(Piperidine) H=-200.0 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27 ]

[ 7, 6, 6, 6, 6, 6, 24, 6, 6, 6, 6, 6, 8, 8, 8, 8, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "N", "C", "C", "C", "C", "C", "Cr", "C", "C", "C", "C", "C", "O", "O", "O", "O", "O", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.4782999753952026, 0, 0, 2.0460000038146973, 0, 1.434499979019165, 1.5331000089645386, 1.2145999670028687, 2.2153000831604004, 0.004000000189989805, 1.2768000364303589, 2.142199993133545, -0.45989999175071716, 1.2343000173568726, 0.6718000173568726, -1.1369999647140503, -1.4128999710083008, -0.6753000020980835, 0.034299999475479126, -2.8057000637054443, 0.1965000033378601, -2.2904999256134033, -2.8589000701904297, -1.3600000143051147, -2.3571999073028564, -0.07840000092983246, -1.5672999620437622, -2.291800022125244, -1.3150999546051025, 0.9758999943733215, -0.026399999856948853, -1.5755000114440918, -2.3503000736236572, -2.950900077819824, -1.256600022315979, 1.9250999689102173, -2.9707999229431152, -3.708199977874756, -1.7699999809265137, 0.6172999739646912, -1.6776000261306763, -3.3064000606536865, -3.0622000694274902, 0.6833000183105469, -2.0785000324249268, 0.7067000269889832, -3.5994999408721924, 0.7027999758720398, 1.8605999946594238, 0.8876000046730042, -0.5536999702453613, 1.854200005531311, -0.8913000226020813, -0.5490000247955322, 3.150099992752075, -0.0007999999797903001, 1.402500033378601, 1.753600001335144, -0.9340999722480774, 1.951300024986267, 1.9743000268936157, 2.1445000171661377, 1.8101999759674072, 1.8638999462127686, 1.1588000059127808, 3.269399881362915, -0.37070000171661377, 2.1937999725341797, 2.630500078201294, -0.43860000371932983, 0.4296000003814697, 2.699700117111206, -1.569200038909912, 1.2958999872207642, 0.6263999938964844, -0.07829999923706055, 2.13100004196167, 0.1331000030040741 ]

[ 1, 7, 1, 1, 2, 1, 1, 6, 1, 2, 18, 1, 2, 19, 1, 2, 3, 1, 3, 20, 1, 3, 21, 1, 3, 4, 1, 4, 22, 1, 4, 5, 1, 4, 23, 1, 5, 6, 1, 5, 24, 1, 5, 25, 1, 6, 27, 1, 6, 26, 1, 7, 12, 1, 7, 10, 1, 7, 9, 1, 7, 8, 1, 7, 11, 1, 8, 17, 1, 9, 14, 1, 10, 16, 1, 11, 13, 1, 12, 15, 1 ]

-836.8

null

NIST

kJ/mol

null

-785.1276

kJ/mol

MOPAC_1910/PM7_reference

Cr(CO)5(Py)

1,910

0

1

[O][C][Cr](N1[CH]C=CC=C1)([C][O])([C][O])([C][O])[C][O]

3.1.0

[O-][C-2][Cr]([C-2][O-])([C-2][O-])([C-2][O-])([C-2][O-])N1C=CC=C[CH-]1

2024.03.5

C1=C[CH]N(C=C1)[Cr]([C][O])([C][O])([C][O])([C][O])[C][O]

20240905

[ "SHIFT=80", "PULAY", "PM7" ]

Cr(CO)5(Py) H=-150.4 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22 ]

[ 7, 6, 6, 6, 6, 6, 24, 6, 6, 6, 6, 8, 8, 8, 8, 6, 8, 1, 1, 1, 1, 1 ]

[ "N", "C", "C", "C", "C", "C", "Cr", "C", "C", "C", "C", "O", "O", "O", "O", "C", "O", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.3585000038146973, 0, 0, 2.124300003051758, 1.1684999465942383, 0, 1.4763000011444092, 2.401400089263916, -0.00039999998989515007, 0.08340000361204147, 2.422800064086914, -0.0013000000035390258, -0.6137999892234802, 1.212499976158142, -0.0013000000035390258, -1.1895999908447266, -1.9183000326156616, 0.011800000444054604, -0.003800000064074993, -2.670300006866455, 1.4350999593734741, -2.398400068283081, -1.2044999599456787, -1.4121999740600586, -2.396899938583374, -1.1877000331878662, 1.4283000230789185, -0.006000000052154064, -2.688699960708618, -1.403499960899353, -3.111299991607666, -0.7817999720573425, 2.2471001148223877, 0.6761999726295471, -3.1572999954223633, -2.216200113296509, -3.1124000549316406, -0.807200014591217, -2.235599994659424, 0.6740000247955322, -3.1256000995635986, 2.2588999271392822, -2.1847000122070312, -3.523699998855591, 0.02239999920129776, -2.8018999099731445, -4.519599914550781, 0.028999999165534973, 1.8473999500274658, -0.9846000075340271, 0.0006000000284984708, 3.2118000984191895, 1.1103999614715576, 0.00009999999747378752, 2.0471999645233154, 3.330399990081787, -0.00009999999747378752, -0.45910000801086426, 3.3671000003814697, -0.0017999999690800905, -1.7130000591278076, 1.204300045967102, -0.0019000000320374966 ]

[ 1, 6, 1, 1, 2, 1, 1, 7, 1, 2, 3, 1, 2, 18, 1, 3, 4, 2, 3, 19, 1, 4, 5, 1, 4, 20, 1, 5, 21, 1, 5, 6, 2, 6, 22, 1, 7, 9, 1, 7, 11, 1, 7, 16, 1, 7, 10, 1, 7, 8, 1, 8, 15, 1, 9, 14, 1, 10, 12, 1, 11, 13, 1, 16, 17, 1 ]

-629.2736

null

NIST

kJ/mol

null

-657.339872

kJ/mol

MOPAC_1911/PM7_reference

Cr(CO)5

1,911

0

1

[O][C][Cr]([C][O])([C][O])([C][O])[C][O]

3.1.0

[O-][C-2][Cr]([C-2][O-])([C-2][O-])([C-2][O-])[C-2][O-]

2024.03.5

[C]([O])[Cr]([C][O])([C][O])([C][O])[C][O]

20240905

[ "SHIFT=5", "PULAY", "PM7" ]

Cr(CO)5 HR=NIST H=-150.4

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11 ]

[ 24, 6, 6, 6, 6, 6, 8, 8, 8, 8, 8 ]

[ "Cr", "C", "C", "C", "C", "C", "O", "O", "O", "O", "O" ]

[ 0, 0, 0, 2.0099000930786133, 0, 0, -0.0008999999845400453, 0, -2.0100998878479004, -2.0092999935150146, -0.0017000000225380063, -0.002300000051036477, -0.004100000020116568, -0.010200000368058681, 2.009000062942505, 0.0003000000142492354, -1.850000023841858, -0.0038999998942017555, 3.1663999557495117, -0.03530000150203705, 0.012900000438094139, -3.1656999588012695, -0.040699999779462814, 0.00139999995008111, -0.01080000028014183, -0.05530000105500221, 3.1654000282287598, -0.013199999928474426, -0.03530000150203705, -3.1663999557495117, 0.0003000000142492354, -3.021699905395508, -0.006200000178068876 ]

[ 1, 3, 1, 1, 6, 1, 1, 4, 1, 1, 2, 1, 1, 5, 1, 2, 7, 1, 3, 10, 1, 4, 8, 1, 5, 9, 1, 6, 11, 1 ]

-629.2736

null

NIST

kJ/mol

null

-689.27216

kJ/mol

MOPAC_1912/PM7_reference

Cr(II)(H2O)6

1,912

2

1

O.O.O.O.O.O.[Cr+2]

3.1.0

O.O.O.O.O.O.[Cr]

2024.03.5

O.O.O.O.O.O.[Cr]

20240905

[ "CHARGE=2", "OPEN(4,5)", "ALLVECS", "SYMMETRY", "PM7" ]

Cr(II)(H2O)6 H=58.1 HR=PW91D

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19 ]

[ 24, 8, 8, 8, 8, 8, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "Cr", "O", "O", "O", "O", "O", "O", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 2.197000026702881, 0, 0, 0, 0, -2.197000026702881, 0, -2.197000026702881, 0, 0, 0, 2.197000026702881, 0, 2.197000026702881, 0, -2.197000026702881, 0, 0, 2.808300018310547, -0.1703999936580658, -0.7429999709129333, 2.821500062942505, 0.1437000036239624, 0.7372999787330627, -2.8220999240875244, -0.1468999981880188, -0.7361999750137329, -2.808199882507324, 0.15620000660419464, 0.7462000250816345, 0.777400016784668, -2.779400110244751, 0.04879999905824661, -0.7710999846458435, -2.788800001144409, -0.020099999383091927, -0.7789000272750854, 2.7778000831604004, -0.04500000178813934, 0.7705000042915344, 2.789900064468384, 0.008500000461935997, -0.7610999941825867, -0.06390000134706497, -2.8006999492645264, 0.7630000114440918, 0.1136000007390976, -2.791300058364868, 0.7613000273704529, 0.0697999969124794, 2.7999000549316406, -0.7645000219345093, -0.09300000220537186, 2.792799949645996 ]

[ 2, 8, 1, 2, 9, 1, 3, 16, 1, 3, 17, 1, 4, 13, 1, 4, 12, 1, 5, 19, 1, 5, 18, 1, 6, 14, 1, 6, 15, 1, 7, 10, 1, 7, 11, 1 ]

243.0904

null

PW91D

kJ/mol

null

286.79228

kJ/mol

MOPAC_1913/PM7_reference

Cr(II)(NH3)6

1,913

2

1

[NH3][Cr+2]([NH3])([NH3])([NH3])([NH3])[NH3]

3.1.0

[NH3+][Cr]([NH3+])([NH3+])([NH3+])([NH3+])[NH3+]

2024.03.5

[NH3][Cr]([NH3])([NH3])([NH3])([NH3])[NH3]

20240905

[ "CHARGE=2", "UHF", "SHIFT=80", "PM7" ]

Cr(II)(NH3)6 H=279.1 HR=PW91D

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25 ]

[ 24, 7, 7, 7, 7, 7, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 7, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "Cr", "N", "N", "N", "N", "N", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "N", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 2.2502999305725098, 0, 0, -0.01730000041425228, 0, -2.252500057220459, -2.2507998943328857, -0.0034000000450760126, -0.00039999998989515007, 0.02239999920129776, 0.003700000001117587, 2.253000020980835, -0.23829999566078186, -2.2130000591278076, -0.08789999783039093, -0.44290000200271606, -2.6196000576019287, 0.8289999961853027, 0.6348999738693237, -2.6526999473571777, -0.39399999380111694, 0.9370999932289124, 0.23360000550746918, 2.64520001411438, -0.2078000009059906, -0.9211999773979187, 2.6222000122070312, -2.6672000885009766, -0.0940999984741211, -0.9283999800682068, -2.7123000621795654, -0.7062000036239624, 0.5778999924659729, 0.2168000042438507, 0.9226999878883362, -2.6247000694274902, -0.9348000288009644, -0.225600004196167, -2.6407999992370605, 2.712899923324585, 0.708899974822998, -0.5703999996185303, 2.5715999603271484, -0.9006999731063843, -0.36480000615119934, 0.23739999532699585, 2.213599920272827, 0.0966000035405159, -0.630299985408783, 2.654099941253662, 0.41679999232292175, 0.42890000343322754, 2.6224000453948975, -0.8222000002861023, 2.6658999919891357, 0.08179999887943268, 0.9293000102043152, 0.6355999708175659, -0.6474999785423279, -2.6953999996185303, -2.5722999572753906, 0.9007999897003174, 0.35580000281333923, -0.635200023651123, 0.6468999981880188, 2.6951000690460205, -0.9621000289916992, -2.573699951171875, -0.7141000032424927, 0.9702000021934509, 2.570499897003174, 0.7141000032424927 ]

[ 1, 3, 1, 1, 6, 1, 1, 4, 1, 1, 2, 1, 1, 17, 1, 1, 5, 1, 2, 15, 1, 2, 16, 1, 2, 20, 1, 3, 21, 1, 3, 14, 1, 3, 13, 1, 4, 11, 1, 4, 22, 1, 4, 12, 1, 5, 10, 1, 5, 9, 1, 5, 23, 1, 6, 24, 1, 6, 8, 1, 6, 7, 1, 17, 19, 1, 17, 18, 1, 17, 25, 1 ]

1,167.7544

null

PW91D

kJ/mol

null

1,249.25872

kJ/mol

MOPAC_1914/PM7_reference

Cr(NO)4

1,914

0

1

[O][N][Cr]([N][O])([N][O])[N][O]

3.1.0

[O-][N-][Cr]([N-][O-])([N-][O-])[N-][O-]

2024.03.5

[N]([O])[Cr]([N][O])([N][O])[N][O]

20240905

[ "UHF", "PULAY", "PM7" ]

Cr(NO)4 H=-32.6 HR=PW91D

[ 1, 2, 3, 4, 5, 6, 7, 8, 9 ]

[ 7, 24, 7, 7, 7, 8, 8, 8, 8 ]

[ "N", "Cr", "N", "N", "N", "O", "O", "O", "O" ]

[ 0, 0, 0, 1.7714999914169312, 0, 0, 1.961400032043457, 0, 1.7757999897003174, 1.9637999534606934, 1.7741999626159668, -0.0835999995470047, 3.4574999809265137, -0.3962000012397766, -0.3734999895095825, 2.0848000049591064, -0.007300000172108412, 2.9312000274658203, -1.1893999576568604, -0.09709999710321426, -0.09220000356435776, 4.5482001304626465, -0.7429999709129333, -0.7239999771118164, 2.089900016784668, 2.9275999069213867, -0.1451999992132187 ]

[ 1, 7, 1, 1, 2, 1, 2, 5, 1, 2, 4, 1, 2, 3, 1, 3, 6, 1, 4, 9, 1, 5, 8, 1 ]

-136.3984

null

PW91D

kJ/mol

null

-132.272976

kJ/mol

MOPAC_1915/PM7_reference

Cr(O-t-butyl)4

1,915

0

1

CCC(O[Cr](OC(C)(C)C)(OC(C)(C)C)OC(C)(C)C)C

3.1.0

CCC(C)O[Cr](OC(C)(C)C)(OC(C)(C)C)OC(C)(C)C

2024.03.5

CCC(C)O[Cr](OC(C)(C)C)(OC(C)(C)C)OC(C)(C)C

20240905

[ "PM7" ]

Cr(O-t-butyl)4 H=-309.58 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57 ]

[ 24, 8, 6, 6, 6, 8, 6, 6, 6, 8, 6, 6, 6, 8, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "Cr", "O", "C", "C", "C", "O", "C", "C", "C", "O", "C", "C", "C", "O", "C", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.7416000366210938, 0, 0, 3.1291000843048096, 0, 0.09640000015497208, 3.61899995803833, 1.2280999422073364, -0.6930000185966492, 3.4753000736236572, 0.10080000013113022, 1.5885000228881836, -0.10109999775886536, -1.732300043106079, 0.0778999999165535, -0.2125999927520752, -3.114300012588501, 0.20080000162124634, 1.068600058555603, -3.7629001140594482, -0.33219999074935913, -1.4400999546051025, -3.5460000038146973, -0.6172999739646912, -1.6253999471664429, 0.09709999710321426, 0.6159999966621399, -2.923099994659424, 0.1746000051498413, 1.107800006866455, -3.742799997329712, 1.0367000102996826, 0.13760000467300415, -2.8203999996185303, 0.8163999915122986, 2.4999001026153564, 0.052299998700618744, 1.6409000158309937, -0.5598999857902527, 0.08749999850988388, 2.952500104904175, -1.0259000062942505, -0.28349998593330383, 3.8606998920440674, 0.14830000698566437, -0.8234999775886536, 3.058000087738037, -2.2627999782562256, 3.6582000255584717, -1.295699954032898, -0.5284000039100647, -0.40860000252723694, -3.3966000080108643, 1.6995999813079834, -3.4881999492645264, -1.2511999607086182, 1.1835999488830566, -2.302500009536743, 3.22760009765625, -1.9364999532699585, 4.708000183105469, 1.2984000444412231, -0.6876000165939331, 3.2060999870300293, 2.148200035095215, -0.263700008392334, 3.2741000652313232, 1.1748000383377075, -1.732200026512146, 4.553100109100342, 0.12460000067949295, 1.7554999589920044, 3.0508999824523926, -0.7498000264167786, 2.135999917984009, 3.0316998958587646, 1.006600022315979, 2.021199941635132, 1.0853999853134155, -4.836900234222412, -0.13330000638961792, 1.9493000507354736, -3.31030011177063, 0.1446000039577484, 1.1675000190734863, -3.6041998863220215, -1.4119000434875488, -1.6231000423431396, -4.61870002746582, -0.5335000157356262, -1.3021999597549438, -3.293800115585327, -1.6756999492645264, -2.3350000381469727, -3.011699914932251, -0.2759999930858612, -4.768199920654297, 1.1720000505447388, 0.4864000082015991, -3.7664999961853027, 0.5752999782562256, -0.8572999835014343, -3.281899929046631, 2.025899887084961, 0.020400000736117363, -2.324399948120117, 1.7928999662399292, 2.4379000663757324, -2.209700107574463, 0.19460000097751617, 3.1656999588012695, -3.8041999340057373, 0.9532999992370605, 2.953200101852417, 1.1535999774932861, 3.1221001148223877, -1.3255000114440918, -0.34299999475479126, 4.907899856567383, -0.15629999339580536, 0.45680001378059387, 3.7653000354766846, 0.9524000287055969, -1.2502000331878662, 3.565700054168701, 0.57669997215271, -0.4724000096321106, 3.8812999725341797, -2.9094998836517334, -0.6881999969482422, 2.1208999156951904, -2.850100040435791, 4.741799831390381, -1.3775999546051025, -0.4194999933242798, 3.4075000286102295, -1.344499945640564, -1.5943000316619873, 3.1958999633789062, -2.1689000129699707, -0.04859999939799309, 0.4702000021934509, -3.0715999603271484, 2.2692999839782715, -0.5791000127792358, -4.457499980926514, 1.8904999494552612, -1.2639000415802002, -2.8285000324249268, 2.088200092315674, -4.484300136566162, -1.264299988746643, 1.6303999423980713, -2.8306000232696533, -1.8947999477386475, 1.7821999788284302, -3.5464000701904297, -1.6950000524520874, 0.1826999932527542, -2.921999931335449, 3.1317999362945557, -2.834399938583374, -2.514699935913086, 4.202700138092041, -1.4879000186920166, -2.628499984741211, 2.446700096130371, -1.2305999994277954 ]

[ 1, 14, 1, 1, 2, 1, 1, 6, 1, 1, 10, 1, 2, 3, 1, 3, 4, 1, 3, 18, 1, 3, 5, 1, 4, 24, 1, 4, 22, 1, 4, 23, 1, 5, 25, 1, 5, 27, 1, 5, 26, 1, 6, 7, 1, 7, 9, 1, 7, 8, 1, 7, 19, 1, 8, 30, 1, 8, 28, 1, 8, 29, 1, 9, 32, 1, 9, 31, 1, 9, 33, 1, 10, 11, 1, 11, 12, 1, 11, 20, 1, 11, 13, 1, 12, 35, 1, 12, 36, 1, 12, 34, 1, 13, 37, 1, 13, 39, 1, 13, 38, 1, 14, 15, 1, 15, 17, 1, 15, 40, 1, 15, 16, 1, 16, 41, 1, 16, 43, 1, 16, 42, 1, 17, 44, 1, 17, 45, 1, 17, 21, 1, 18, 47, 1, 18, 46, 1, 18, 48, 1, 19, 50, 1, 19, 51, 1, 19, 49, 1, 20, 54, 1, 20, 52, 1, 20, 53, 1, 21, 55, 1, 21, 56, 1, 21, 57, 1 ]

-1,295.28272

null

NIST

kJ/mol

null

-1,261.128728

kJ/mol

MOPAC_1916/PM7_reference

Cr(PF3)6

1,916

0

1

F[P]([Cr]([P](F)(F)F)([P](F)(F)F)([P](F)(F)F)([P](F)(F)F)[P](F)(F)F)(F)F

3.1.0

F[P+](F)(F)[Cr]([P+](F)(F)F)([P+](F)(F)F)([P+](F)(F)F)([P+](F)(F)F)[P+](F)(F)F

2024.03.5

F[P](F)(F)[Cr]([P](F)(F)F)([P](F)(F)F)([P](F)(F)F)([P](F)(F)F)[P](F)(F)F

20240905

[ "PULAY", "RELSCF=100", "SHIFT=1", "SYMMETRY", "PM7" ]

Cr(PF3)6 H=-1430.9 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25 ]

[ 24, 15, 15, 15, 15, 15, 15, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9 ]

[ "Cr", "P", "P", "P", "P", "P", "P", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F" ]

[ 0, 0, 0, 2.2581000328063965, 0, 0, 0, 0, -2.2581000328063965, 0, 0, 2.2581000328063965, -2.2581000328063965, 0, 0, 0, 2.2581000328063965, 0, 0, -2.2581000328063965, 0, 3.1191999912261963, 0.2590999901294708, 1.2763999700546265, 3.1191999912261963, 0.9768999814987183, -0.8614000082015991, 3.1191999912261963, -1.2319999933242798, -0.42250001430511475, -1.2777999639511108, -0.25200000405311584, -3.1191999912261963, 0.85589998960495, -0.9817000031471252, -3.1191999912261963, 0.4293999969959259, 1.229599952697754, -3.1191999912261963, -1.2301000356674194, -0.42809998989105225, 3.1191999912261963, 0.25360000133514404, 1.277500033378601, 3.1191999912261963, 0.9804999828338623, -0.8572999835014343, 3.1191999912261963, -3.1191999912261963, 0.4244000017642975, 1.2312999963760376, -3.1191999912261963, -1.2768000364303589, -0.2572000026702881, -3.1191999912261963, 0.8598999977111816, -0.9782000184059143, -0.8550000190734863, 3.1191999912261963, 0.9825000166893005, -0.4307999908924103, 3.1191999912261963, -1.229099988937378, 1.2781000137329102, 3.1191999912261963, 0.2508000135421753, -0.9843999743461609, -3.1191999912261963, 0.8528000116348267, 1.2281999588012695, -3.1191999912261963, 0.4334999918937683, -0.24799999594688416, -3.1191999912261963, -1.2785999774932861 ]

[ 1, 3, 1, 1, 7, 1, 1, 2, 1, 1, 6, 1, 1, 5, 1, 1, 4, 1, 2, 9, 1, 2, 10, 1, 2, 8, 1, 3, 13, 1, 3, 12, 1, 3, 11, 1, 4, 15, 1, 4, 14, 1, 4, 16, 1, 5, 19, 1, 5, 18, 1, 5, 17, 1, 6, 21, 1, 6, 22, 1, 6, 20, 1, 7, 25, 1, 7, 24, 1, 7, 23, 1 ]

-5,986.8856

null

NIST

kJ/mol

null

-6,010.474992

kJ/mol

MOPAC_1917/PM7_reference

Cr2(CO)10 dianion

1,917

-2

1

[O][C][Cr-2]12([C][O])([C][O])[C]3O[Cr](C2=O)(O[C]1C3=O)([C][O])([C][O])[C][O]

3.1.0

O=C1[C-]2O[Cr]3([C-2][O-])([C-2][O-])([C-2][O-])O[C-]1[Cr]2([C-2][O-])([C-2][O-])([C-2][O-])C3=O

2024.03.5

[C]([O])[Cr]12([C][O])([C][O])[C]3C(=O)[C]1O[Cr]([C][O])([C][O])([C][O])(C2=O)O3

20240905

[ "CHARGE=-2", "PULAY", "PM7" ]

Cr2(CO)10 dianion H=-423.9 HR=PW91D

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22 ]

[ 24, 24, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]

[ "Cr", "Cr", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O" ]

[ 0, 0, 0, 3.0315001010894775, 0, 0, 4.5046000480651855, 0, 1.2633999586105347, 1.2864999771118164, -0.022700000554323196, 2.3099000453948975, 1.3529000282287598, -1.205399990081787, 1.3359999656677246, 3.9114999771118164, 1.3360999822616577, -0.9749000072479248, 1.3517999649047852, 1.1783000230789185, 1.3589999675750732, 1.5261000394821167, 0.005900000222027302, -1.6167000532150269, -0.8901000022888184, -1.2960000038146973, -1.030400037765503, -1.517199993133545, -0.0052999998442828655, 1.1758999824523926, -0.8835999965667725, 1.3176000118255615, -1.0083999633789062, 3.9214000701904297, -1.315999984741211, -0.9930999875068665, 5.439700126647949, 0.003000000026077032, 1.9672000408172607, 0.8880000114440918, -0.0333000011742115, 3.459700107574463, 2.3729000091552734, -1.8890000581741333, 1.2705999612808228, 4.529200077056885, 2.125499963760376, -1.6004999876022339, 4.548900127410889, -2.0964999198913574, -1.6200000047683716, 2.3701999187469482, 1.86489999294281, 1.305799961090088, 1.5290000438690186, 0.010300000198185444, -2.787899971008301, -1.5044000148773193, -2.0827999114990234, -1.6693999767303467, -2.5044000148773193, -0.005499999970197678, 1.8116999864578247, -1.4852999448776245, 2.1133999824523926, -1.6483999490737915 ]

[ 1, 8, 1, 1, 9, 1, 1, 11, 1, 1, 10, 1, 1, 5, 1, 1, 7, 1, 2, 8, 1, 2, 12, 1, 2, 6, 1, 2, 3, 1, 2, 15, 1, 2, 18, 1, 3, 13, 1, 4, 5, 1, 4, 7, 1, 4, 14, 2, 5, 15, 1, 6, 16, 1, 7, 18, 1, 8, 19, 2, 9, 20, 1, 10, 21, 1, 11, 22, 1, 12, 17, 1 ]

-1,773.5976

null

PW91D

kJ/mol

null

-1,607.647608

kJ/mol

MOPAC_1918/PM7_reference

CrF5, anion

1,918

-1

1

F[Cr-](F)(F)(F)F

3.1.0

F[Cr](F)(F)(F)F

2024.03.5

F[Cr](F)(F)(F)F

20240905

[ "UHF", "CHARGE=-1", "PM7" ]

CrF5, anion HR=NIST H=-417.4

[ 1, 2, 3, 4, 5, 6 ]

[ 24, 9, 9, 9, 9, 9 ]

[ "Cr", "F", "F", "F", "F", "F" ]

[ 0, 0, 0, 1.7214000225067139, 0, 0, -0.11209999769926071, -1.5422999858856201, 0.6879000067710876, -0.027899999171495438, 1.6115000247955322, -0.5218999981880188, 0.3986000120639801, -0.3513999879360199, -1.6405999660491943, -1.3167999982833862, 0.27250000834465027, 0.9695000052452087 ]

[ 1, 5, 1, 1, 4, 1, 1, 2, 1, 1, 3, 1, 1, 6, 1 ]

-1,746.4016

null

NIST

kJ/mol

null

-1,624.617912

kJ/mol

MOPAC_1919/PM7_reference

CrO4, anion

1,919

-1

2

[O-][Cr]([O])([O])[O]

3.1.0

[O-][Cr]([O-])([O-])[O-]

2024.03.5

[O][Cr]([O])([O])[O]

20240905

[ "CHARGE=-1", "UHF", "PM7" ]

CrO4, anion H=-186 HR=NIST

[ 1, 2, 3, 4, 5 ]

[ 8, 24, 8, 8, 8 ]

[ "O", "Cr", "O", "O", "O" ]

[ 0, 0, 0, 1.6069999933242798, 0, 0, 2.2411000728607178, 0, 1.572100043296814, 2.2320001125335693, -1.5442999601364136, -0.31859999895095825, 2.309999942779541, 1.1229000091552734, -0.9101999998092651 ]

[ 1, 2, 1, 2, 5, 1, 2, 4, 1, 2, 3, 1 ]

-778.224

null

NIST

kJ/mol

null

-747.040648

kJ/mol

MOPAC_1920/PM7_reference

Crotonaldehyde

1,920

0

1

CC=CC=O

3.1.0

CC=CC=O

2024.03.5

CC=CC=O

20240905

[ "PM7" ]

Crotonaldehyde H=-24 HR=G3-99

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11 ]

[ 8, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1 ]

[ "O", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.2092000246047974, 0, 0, 1.979699969291687, 0, 1.2553999423980713, 3.318000078201294, -0.002099999925121665, 1.270900011062622, 4.105000019073486, -0.00019999999494757503, 2.531399965286255, 1.7599999904632568, 0, -0.9501000046730042, 1.3782000541687012, 0.0017999999690800905, 2.1644999980926514, 3.9052000045776367, -0.004000000189989805, 0.3499999940395355, 3.8991000652313232, 0.899399995803833, 3.1338000297546387, 3.854599952697754, -0.8646000027656555, 3.16729998588562, 5.188799858093262, -0.030799999833106995, 2.3584001064300537 ]

[ 1, 2, 2, 2, 6, 1, 2, 3, 1, 3, 4, 2, 3, 7, 1, 4, 8, 1, 4, 5, 1, 5, 11, 1, 5, 9, 1, 5, 10, 1 ]

-100.416

null

G3-99

kJ/mol

null

-106.256864

kJ/mol

MOPAC_1921/PM7_reference

Cs(+)(H2O)4

1,921

1

O.O.O.O.[Cs+]

3.1.0

O.O.O.O.[CsH]

2024.03.5

O.O.O.O.[Cs]

20240905

[ "CHARGE=1", "PM7" ]

Cs(+)(H2O)4 H=-136.9 HR=PW91D

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13 ]

[ 55, 8, 8, 8, 8, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "Cs", "O", "O", "O", "O", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 3.2827999591827393, 0, 0, -1.1204999685287476, 0, -3.0882999897003174, -0.9556999802589417, -2.6617000102996826, 1.6654000282287598, -1.1842000484466553, 2.637500047683716, 1.5605000257492065, 3.8645999431610107, -0.26809999346733093, 0.7139999866485596, 3.8642001152038574, 0.3009999990463257, -0.7013000249862671, -1.802299976348877, 0.5587000250816345, -3.4670000076293945, -0.8579999804496765, -0.5932000279426575, -3.795300006866455, -1.761199951171875, -2.7643001079559326, 2.1761999130249023, -0.510699987411499, -3.509700059890747, 1.7206000089645386, -1.1039999723434448, 2.8345000743865967, 2.496000051498413, -1.6556999683380127, 3.383500099182129, 1.1842999458312988 ]

[ 2, 7, 1, 2, 6, 1, 3, 9, 1, 3, 8, 1, 4, 11, 1, 4, 10, 1, 5, 13, 1, 5, 12, 1 ]

-572.7896

null

PW91D

kJ/mol

null

-658.611808

kJ/mol

MOPAC_1922/PM7_reference

Cs(I)(C6)2O2(+) (WIVRAU)

1,922

1

Oc1ccccc1CC1([Cs+])[CH]C=CC=C1.Oc1ccccc1Cc1ccccc1

3.1.0

Oc1ccccc1CC1([Cs])C=CC=C[CH-]1.Oc1ccccc1Cc1ccccc1

2024.03.5

C(C1=CC=CC=C1)C2=CC=CC=C2O.C(C1=CC=CC=C1O)C2(C=CC=C[CH]2)[Cs]

20240905

[ "CHARGE=1", "PM7" ]

Cs(I)(C6)2O2(+) (WIVRAU) H=54.9 HR=PW91D

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53 ]

[ 55, 8, 8, 6, 6, 1, 1, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 6, 1, 6, 1, 6, 1, 6, 1, 6, 1, 6, 1, 6, 6, 6, 1, 6, 1, 6, 1, 6, 1, 6, 6, 1, 6, 1, 6, 1, 6, 1, 6, 1, 1, 1 ]

[ "Cs", "O", "O", "C", "C", "H", "H", "C", "H", "H", "C", "C", "C", "H", "C", "H", "C", "H", "C", "H", "C", "H", "C", "H", "C", "H", "C", "H", "C", "H", "C", "C", "C", "H", "C", "H", "C", "H", "C", "H", "C", "C", "H", "C", "H", "C", "H", "C", "H", "C", "H", "H", "H" ]

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[ 2, 52, 1, 2, 11, 1, 3, 53, 1, 3, 31, 1, 4, 22, 1, 4, 21, 2, 4, 23, 1, 5, 12, 1, 5, 6, 1, 5, 7, 1, 5, 21, 1, 8, 10, 1, 8, 32, 1, 8, 9, 1, 8, 41, 1, 11, 19, 2, 11, 12, 1, 12, 13, 2, 13, 15, 1, 13, 14, 1, 15, 17, 2, 15, 16, 1, 17, 18, 1, 17, 19, 1, 19, 20, 1, 21, 29, 1, 23, 24, 1, 23, 25, 2, 25, 27, 1, 25, 26, 1, 27, 29, 2, 27, 28, 1, 29, 30, 1, 31, 39, 2, 31, 32, 1, 32, 33, 2, 33, 35, 1, 33, 34, 1, 35, 37, 2, 35, 36, 1, 37, 39, 1, 37, 38, 1, 39, 40, 1, 41, 42, 1, 41, 1, 1, 41, 50, 1, 42, 43, 1, 42, 44, 1, 44, 45, 1, 44, 46, 2, 46, 48, 1, 46, 47, 1, 48, 50, 2, 48, 49, 1, 50, 51, 1 ]

229.7016

null

PW91D

kJ/mol

null

115.131128

kJ/mol

MOPAC_1923/PM7_reference

Cs(I)(Cp)O6 (QEXTOC)

1,923

0

1

O1CCOCCOCCOCCOCCOCC1.[CH]1C=CC=C1.[Cs]

3.1.0

C1COCCOCCOCCOCCOCCO1.[CsH].c1cc[cH-]c1

2024.03.5

C1COCCOCCOCCOCCOCCO1.C1=C[CH]C=C1.[Cs]

20240905

[ "PM7" ]

Cs(I)(Cp)O6 (QEXTOC) H=-262.4 HR=PW91D

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53 ]

[ 55, 6, 8, 8, 1, 6, 1, 6, 1, 6, 1, 8, 8, 8, 8, 6, 1, 1, 6, 1, 1, 6, 1, 1, 6, 1, 1, 6, 1, 1, 6, 1, 1, 6, 1, 1, 6, 1, 1, 6, 1, 1, 6, 1, 1, 6, 1, 1, 6, 1, 1, 1, 6 ]

[ "Cs", "C", "O", "O", "H", "C", "H", "C", "H", "C", "H", "O", "O", "O", "O", "C", "H", "H", "C", "H", "H", "C", "H", "H", "C", "H", "H", "C", "H", "H", "C", "H", "H", "C", "H", "H", "C", "H", "H", "C", "H", "H", "C", "H", "H", "C", "H", "H", "C", "H", "H", "H", "C" ]

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[ 2, 52, 1, 2, 53, 2, 2, 10, 1, 3, 16, 1, 3, 49, 1, 4, 31, 1, 4, 34, 1, 5, 53, 1, 6, 53, 1, 6, 8, 2, 6, 7, 1, 8, 10, 1, 8, 9, 1, 10, 11, 1, 12, 22, 1, 12, 19, 1, 13, 25, 1, 13, 28, 1, 14, 40, 1, 14, 37, 1, 15, 46, 1, 15, 43, 1, 16, 18, 1, 16, 17, 1, 16, 19, 1, 19, 20, 1, 19, 21, 1, 22, 24, 1, 22, 23, 1, 22, 25, 1, 25, 26, 1, 25, 27, 1, 28, 30, 1, 28, 29, 1, 28, 31, 1, 31, 33, 1, 31, 32, 1, 34, 35, 1, 34, 37, 1, 34, 36, 1, 37, 38, 1, 37, 39, 1, 40, 43, 1, 40, 42, 1, 40, 41, 1, 43, 44, 1, 43, 45, 1, 46, 49, 1, 46, 48, 1, 46, 47, 1, 49, 50, 1, 49, 51, 1 ]

-1,097.8816

null

PW91D

kJ/mol

null

-1,131.26992

kJ/mol

MOPAC_1924/PM7_reference

Cs(I)O3 (QQQAWS01)

1,924

0

1

CC([O])(C)C.[Cs]OC(C)(C)C.[Cs]OC(C)(C)C.[Cs]OC(C)(C)C.[Cs]

3.1.0

CC(C)(C)O[Cs].CC(C)(C)O[Cs].CC(C)(C)O[Cs].CC(C)(C)[O-].[CsH]

2024.03.5

CC(C)(C)[O].CC(C)(C)O[Cs].CC(C)(C)O[Cs].CC(C)(C)O[Cs].[Cs]

20240905

[ "PM7" ]

Cs(I)O3 (QQQAWS01) H=-473.6 HR=PW91D

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60 ]

[ 55, 55, 8, 6, 6, 6, 6, 8, 55, 8, 8, 55, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 6 ]

[ "Cs", "Cs", "O", "C", "C", "C", "C", "O", "Cs", "O", "O", "Cs", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "C" ]

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[ 2, 8, 1, 3, 7, 1, 4, 25, 1, 4, 60, 1, 4, 24, 1, 4, 26, 1, 5, 28, 1, 5, 27, 1, 5, 60, 1, 5, 29, 1, 6, 60, 1, 6, 30, 1, 6, 31, 1, 6, 32, 1, 7, 15, 1, 7, 14, 1, 7, 13, 1, 8, 20, 1, 9, 10, 1, 10, 60, 1, 11, 12, 1, 11, 16, 1, 13, 35, 1, 13, 34, 1, 13, 33, 1, 14, 38, 1, 14, 37, 1, 14, 36, 1, 15, 41, 1, 15, 40, 1, 15, 39, 1, 16, 19, 1, 16, 18, 1, 16, 17, 1, 17, 43, 1, 17, 44, 1, 17, 42, 1, 18, 45, 1, 18, 47, 1, 18, 46, 1, 19, 49, 1, 19, 50, 1, 19, 48, 1, 20, 21, 1, 20, 22, 1, 20, 23, 1, 21, 52, 1, 21, 51, 1, 21, 53, 1, 22, 54, 1, 22, 55, 1, 22, 56, 1, 23, 57, 1, 23, 58, 1, 23, 59, 1 ]

-1,981.5424

null

PW91D

kJ/mol

null

-1,884.678616

kJ/mol

MOPAC_1925/PM7_reference

Cs(I)O6(+) (CSTHXD)

1,925

1

O1CCOCCOCCOCCOCCOCC1.[Cs+]

3.1.0

C1COCCOCCOCCOCCOCCO1.[CsH]

2024.03.5

C1COCCOCCOCCOCCOCCO1.[Cs]

20240905

[ "CHARGE=1", "PM7" ]

Cs(I)O6(+) (CSTHXD) H=-193.4 HR=PW91D

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43 ]

[ 55, 8, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 8, 8, 8, 8, 8, 6 ]

[ "Cs", "O", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "O", "O", "O", "O", "O", "C" ]

[ 0, 0, 0, 3.111999988555908, 0, 0, -2.4644999504089355, 0, -2.850399971008301, -0.4343999922275543, 0.9908999800682068, -3.618499994277954, 0.7002999782562256, 1.820099949836731, -3.012399911880493, 2.7428998947143555, 1.3823000192642212, -1.8489999771118164, 3.5023000240325928, 0.1459999978542328, -1.3615000247955322, 3.521699905395508, -1.2303999662399292, 0.5875999927520752, 2.748300075531006, -1.3076000213623047, 1.905900001525879, 0.7027999758720398, -2.28439998626709, 2.666300058364868, -0.4203000068664551, -3.128700017929077, 2.0590999126434326, -2.451900005340576, -2.724600076675415, 0.8748999834060669, -3.239500045776367, -1.5038000345230103, 0.39309999346733093, -4.324900150299072, -0.18889999389648438, -1.6955000162124634, -3.046299934387207, 0.794700026512146, -0.8852999806404114, -2.034899950027466, -0.9824000000953674, -3.1298000812530518, -3.0931999683380127, 0.37959998846054077, -3.6770999431610107, -0.09350000321865082, -0.03139999881386757, -3.8757998943328857, -0.8712000250816345, 1.4737999439239502, -4.51230001449585, 1.1848000288009644, 2.469599962234497, -3.765199899673462, 0.35120001435279846, 2.4393999576568604, -2.1637001037597656, 3.3534998893737793, 1.999500036239624, -2.5339999198913574, 2.3922998905181885, 2.009000062942505, -1.0061999559402466, 3.2248001098632812, -0.7545999884605408, -1.9443000555038452, 4.598100185394287, 0.28940001130104065, -1.3977999687194824, 3.273099899291992, -2.0820999145507812, -0.07599999755620956, 4.615200042724609, -1.191100001335144, 0.7483999729156494, 3.3531999588012695, -1.7604999542236328, 2.7135000228881836, 2.3882999420166016, -0.3127000033855438, 2.231600046157837, 1.1806000471115112, -2.789400100708008, 3.5262999534606934, 0.34380000829696655, -1.285599946975708, 2.9814000129699707, -0.07010000199079514, -3.6833999156951904, 1.166200041770935, -0.8513000011444092, -3.836400032043457, 2.791300058364868, -2.0134999752044678, -3.283400058746338, 0.02449999935925007, -3.072499990463257, -3.4049999713897705, 1.486799955368042, -4.324699878692627, -1.7089999914169312, 0.33489999175071716, -3.0673000812530518, -0.6209999918937683, 1.0384000539779663, -2.7388999462127686, -1.2684999704360962, -0.91839998960495, -1.430299997329712, 0.9466000199317932, -2.6019999980926514, 1.6361000537872314, 0.8453999757766724, -2.5648000240325928, 1.6496000289916992, -2.1626999378204346, 1.6103999614715576, -1.4258999824523926, -2.1861000061035156, 1.702299952507019, -3.236299991607666, -0.08399999886751175, -1.5313999652862549 ]

[ 2, 7, 1, 2, 8, 1, 3, 17, 1, 3, 16, 1, 3, 39, 1, 3, 43, 1, 4, 19, 1, 4, 18, 1, 4, 5, 1, 4, 39, 1, 5, 20, 1, 5, 40, 1, 5, 21, 1, 6, 40, 1, 6, 22, 1, 6, 7, 1, 6, 23, 1, 7, 24, 1, 7, 25, 1, 8, 26, 1, 8, 27, 1, 8, 9, 1, 9, 41, 1, 9, 29, 1, 9, 28, 1, 10, 41, 1, 10, 11, 1, 10, 31, 1, 10, 30, 1, 11, 32, 1, 11, 42, 1, 11, 33, 1, 12, 34, 1, 12, 13, 1, 12, 35, 1, 12, 42, 1, 13, 38, 1, 13, 36, 1, 13, 37, 1, 14, 43, 1, 15, 43, 1, 38, 43, 1 ]

-809.1856

null

PW91D

kJ/mol

null

-749.120096

kJ/mol

MOPAC_1926/PM7_reference

Cs(I)O6N2(+) (CSCRYP10)

1,926

1

C1COCCN2CCOCCOCCN(CCO1)CCOCCOCC2.[Cs+]

3.1.0

C1COCCN2CCOCCOCCN(CCO1)CCOCCOCC2.[CsH]

2024.03.5

C1COCCOCCN2CCOCCOCCN1CCOCCOCC2.[Cs]

20240905

[ "CHARGE=1", "PM7" ]

Cs(I)O6N2(+) (CSCRYP10) H=-176.4 HR=PW91D

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63 ]

[ 55, 7, 8, 8, 6, 6, 6, 6, 6, 8, 7, 8, 8, 8, 6, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 6, 6, 6, 6 ]

[ "Cs", "N", "O", "O", "C", "C", "C", "C", "C", "O", "N", "O", "O", "O", "C", "C", "C", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "C", "C", "C", "C" ]

[ 0, 0, 0, 3.1019999980926514, 0, 0, 1.6172000169754028, 0, -2.7762999534606934, 1.5985000133514404, 2.3803000450134277, 1.4437999725341797, 2.5427000522613525, 1.436400055885315, 1.9429999589920044, 0.5494999885559082, 2.6826999187469482, 2.3596999645233154, -0.5792999863624573, 3.254699945449829, 1.4931000471115112, 2.546600103378296, -2.3963000774383545, 0.29170000553131104, 3.5250000953674316, -1.2616000175476074, 0.6554999947547913, 1.6187000274658203, -2.4326000213623047, 1.3729000091552734, -3.1036999225616455, -0.008799999952316284, -0.0010999999940395355, -1.6064000129699707, 0.15039999783039093, -2.7843000888824463, -1.6121000051498413, -2.5058999061584473, 1.2310999631881714, -1.6292999982833862, 2.294600009918213, 1.5729999542236328, -0.5561000108718872, -0.42980000376701355, -3.5532000064849854, 0.567300021648407, -3.378000020980835, 1.194200038909912, -3.5185000896453857, 0.030899999663233757, -1.4246000051498413, -3.524199962615967, -1.2616000175476074, 0.6725000143051147, -3.5346999168395996, 1.1993999481201172, 0.7437000274658203, -2.543600082397461, -0.7993000149726868, -2.283400058746338, -2.545300006866455, -1.6002000570297241, 1.8144999742507935, -0.5619999766349792, -2.8951001167297363, 2.1124000549316406, -2.550299882888794, 2.3580000400543213, 0.4871000051498413, 4.566800117492676, 0.45879998803138733, -1.5325000286102295, 3.5416998863220215, -0.9606999754905701, -1.857100009918213, 4.55709981918335, 1.1303000450134277, 1.1455999612808228, 3.4839999675750732, 2.098099946975708, 0.1054999977350235, 2.0181000232696533, 1.6720999479293823, -1.6043000221252441, 3.061500072479248, 1.4507999420166016, -3.060499906539917, 0.23469999432563782, 1.5561000108718872, -3.066499948501587, 0.965499997138977, 0.8197000026702881, -4.54010009765625, 3.0620999336242676, 1.877500057220459, 2.8131000995635986, 2.021199941635132, 0.5116999745368958, 2.256200075149536, 0.9369999766349792, 3.424499988555908, 3.081700086593628, 0.21639999747276306, 1.781499981880188, 2.9084999561309814, -0.2443999946117401, 3.408900022506714, 0.4499000012874603, -0.9688000082969666, 4.208600044250488, 1.893399953842163, 3.063499927520752, -3.3710999488830566, 0.23199999332427979, 2.0114998817443848, -2.205399990081787, -0.6583999991416931, 4.563600063323975, -1.5549999475479126, 0.38940000534057617, 3.5160000324249268, -1.132699966430664, 1.764799952507019, -0.9430000185966492, -0.6011999845504761, -4.5742998123168945, -0.2222999930381775, -1.3939000368118286, -3.124799966812134, 0.9539999961853027, -4.36870002746582, 1.4957000017166138, 0.23440000414848328, -3.4238998889923096, 0.14000000059604645, -3.4976000785827637, 1.0857000350952148, -1.7919000387191772, -4.559599876403809, -0.32749998569488525, -1.5773999691009521, -3.5137999057769775, -2.1054000854492188, -0.05920000001788139, -4.56279993057251, -1.208899974822998, 1.065000057220459, -3.5423998832702637, 0.9837999939918518, 1.8396999835968018, -4.56879997253418, 1.5152000188827515, 0.4855000078678131, -3.0615999698638916, -1.273300051689148, -3.1368000507354736, -2.016400098800659, -1.5753999948501587, -1.6962000131607056, -2.0151000022888184, -0.7071999907493591, 2.1974000930786133, -3.060800075531006, -2.107599973678589, 2.6500000953674316, -0.22949999570846558, -2.052799940109253, 2.748199939727783, -0.9495999813079834, -3.7047998905181885, 2.7572999000549316, -2.009500026702881, 2.2507998943328857, -0.4726000130176544, -3.0645999908447266, 3.335900068283081, 0.5115000009536743, 3.533099889755249, 0.06629999727010727, -1.417799949645996, 3.5136001110076904, 1.1998000144958496, 0.7688999772071838, 2.548799991607666, 0.9305999875068665, -2.2309999465942383, 0.5716000199317932, 0.6092000007629395, -3.529099941253662 ]

[ 2, 60, 1, 2, 9, 1, 2, 61, 1, 3, 63, 1, 3, 62, 1, 4, 5, 1, 4, 6, 1, 5, 61, 1, 5, 33, 1, 5, 32, 1, 6, 7, 1, 6, 35, 1, 6, 34, 1, 7, 36, 1, 7, 14, 1, 7, 37, 1, 8, 39, 1, 8, 38, 1, 8, 9, 1, 8, 10, 1, 9, 40, 1, 9, 41, 1, 10, 16, 1, 11, 17, 1, 11, 18, 1, 11, 19, 1, 12, 15, 1, 12, 20, 1, 13, 21, 1, 13, 22, 1, 14, 23, 1, 15, 42, 1, 15, 63, 1, 15, 43, 1, 16, 45, 1, 16, 44, 1, 16, 22, 1, 17, 20, 1, 17, 46, 1, 17, 47, 1, 18, 48, 1, 18, 49, 1, 18, 21, 1, 19, 51, 1, 19, 23, 1, 19, 50, 1, 20, 52, 1, 20, 53, 1, 21, 54, 1, 21, 55, 1, 22, 56, 1, 22, 57, 1, 23, 58, 1, 23, 59, 1, 24, 60, 1, 25, 60, 1, 26, 61, 1, 27, 61, 1, 28, 62, 1, 29, 62, 1, 30, 63, 1, 31, 63, 1, 60, 62, 1 ]

-738.0576

null

PW91D

kJ/mol

null

-795.219408

kJ/mol

MOPAC_1927/PM7_reference

Cs2I3 anion

1,927

-1

1

I[Cs].[Cs-]I.[I]

3.1.0

I.I[Cs].I[Cs]

2024.03.5

[I].I[Cs].I[Cs]

20240905

[ "SYMMETRY", "CHARGE=-1", "PULAY", "PM7" ]

Cs2I3 anion H=-181.5 HR=NIST

[ 1, 2, 3, 4, 5 ]

[ 55, 53, 55, 53, 53 ]

[ "Cs", "I", "Cs", "I", "I" ]

[ 0, 0, 0, 3.8754000663757324, 0, 0, 7.750800132751465, 0, 0, 11.352100372314453, 0, 0, -3.601300001144409, 0, 0 ]

[ 1, 5, 1, 3, 4, 1 ]

-759.396

null

NIST

kJ/mol

null

-820.248096

kJ/mol

MOPAC_1928/PM7_reference

Cs2O2 (ELOKOF)a

1,928

0

1

O=C1C=C[CH]C=C1.O=C1C=C[CH]C=C1.[Cs].[Cs]

3.1.0

O=c1cc[cH-]cc1.O=c1cc[cH-]cc1.[CsH].[CsH]

2024.03.5

C1=CC(=O)C=C[CH]1.C1=CC(=O)C=C[CH]1.[Cs].[Cs]

20240905

[ "PM7" ]

Cs2O2 (ELOKOF)a H=-145.7 HR=PW91D

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26 ]

[ 55, 55, 8, 6, 6, 6, 6, 6, 1, 1, 1, 8, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 6 ]

[ "Cs", "Cs", "O", "C", "C", "C", "C", "C", "H", "H", "H", "O", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "C" ]

[ 0, 0, 0, 4.714700222015381, 0, 0, 1.5003000497817993, 0, -2.3631999492645264, 2.335200071334839, 1.9186999797821045, -1.323699951171875, 3.3691000938415527, 2.8350000381469727, -1.2139999866485596, 4.520699977874756, 2.717600107192993, -1.9917999505996704, 4.601600170135498, 1.6952999830245972, -2.9544999599456787, 3.5998001098632812, 0.7621999979019165, -3.08870005607605, 3.2832000255584717, 3.6621999740600586, -0.5074999928474426, 5.314199924468994, 3.446199893951416, -1.9097000360488892, 5.478300094604492, 1.6509000062942505, -3.601900100708008, 3.220900058746338, -0.04919999837875366, 2.3620998859405518, 2.3055999279022217, -0.8925999999046326, 2.271699905395508, 2.3652000427246094, -1.9357000589370728, 1.2821999788284302, 1.3343000411987305, -2.855600118637085, 1.1726000308990479, 0.1891999989748001, -2.750499963760376, 1.9615000486373901, 0.11339999735355377, -1.73989999294281, 2.936500072479248, 1.1172000169754028, -0.8098999857902527, 3.078399896621704, -0.7591999769210815, -1.7036999464035034, 3.589900016784668, -0.603600025177002, -3.479599952697754, 1.8765000104904175, 1.4156999588012695, -3.673099994659424, 0.45419999957084656, 1.4221999645233154, 2.047600030899048, -0.7497000098228455, 3.6335999965667725, -0.01940000057220459, -3.8366000652313232, 3.2713000774383545, -2.0524001121520996, 0.6945000290870667, 1.0893000364303589, -0.0406000018119812, 3.839099884033203, 2.406899929046631, 0.8543000221252441, -2.289400100708008 ]

[ 3, 26, 2, 4, 26, 1, 4, 5, 2, 4, 22, 1, 5, 6, 1, 5, 9, 1, 6, 7, 1, 6, 10, 1, 7, 11, 1, 7, 8, 2, 8, 23, 1, 8, 26, 1, 12, 13, 2, 13, 14, 1, 13, 18, 1, 14, 24, 1, 14, 15, 2, 15, 21, 1, 15, 16, 1, 16, 20, 1, 16, 17, 1, 17, 18, 2, 17, 19, 1, 18, 25, 1 ]

-609.6088

null

PW91D

kJ/mol

null

-625.240224

kJ/mol

MOPAC_1929/PM7_reference

CsBO2

1,929

0

1

[O][B]O[Cs]

3.1.0

[O-][BH2-]O[Cs]

2024.03.5

[B]([O])O[Cs]

20240905

[ "PM7" ]

CsBO2 H=-168.1 HR=WEPS1982

[ 1, 2, 3, 4 ]

[ 55, 8, 5, 8 ]

[ "Cs", "O", "B", "O" ]

[ 0, 0, 0, 2.349400043487549, 0, 0, 3.6115000247955322, -0.007799999788403511, 0, 4.823200225830078, -0.01209999993443489, 0 ]

[ 1, 2, 1, 2, 3, 1, 3, 4, 1 ]

-703.3304

null

WEPS1982

kJ/mol

null

-656.067936

kJ/mol

MOPAC_1930/PM7_reference

Cu(Acac)2

1,930

0

2

C[C]1[CH][C](C)O[Cu]2(O1)O[C](C)C=C(O2)C

3.1.0

CC1=C[C-](C)O[Cu]2(O1)O[C-](C)[CH-][C-](C)O2

2024.03.5

CC1=C[C](C)O[Cu]2(O1)O[C](C)[CH][C](C)O2

20240905

[ "UHF", "PULAY", "PM7" ]

Cu(Acac)2 H=-167.3 HR=MR1988

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29 ]

[ 29, 8, 8, 8, 8, 6, 6, 6, 1, 6, 6, 1, 1, 1, 1, 1, 1, 6, 6, 6, 1, 6, 6, 1, 1, 1, 1, 1, 1 ]

[ "Cu", "O", "O", "O", "O", "C", "C", "C", "H", "C", "C", "H", "H", "H", "H", "H", "H", "C", "C", "C", "H", "C", "C", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 2.036099910736084, 0, 0, 0.026799999177455902, 0, -2.0406999588012695, -1.277899980545044, -0.5924000144004822, 1.3808000087738037, 0.3449000120162964, -1.9658000469207764, -0.3605000078678131, 1.7201000452041626, -1.6136000156402588, -1.7021000385284424, 2.481800079345703, -0.9266999959945679, -0.6705999970436096, 0.6960999965667725, -0.9343000054359436, -2.4737000465393066, 2.064500093460083, -2.580399990081787, -2.034899950027466, 3.8989999294281006, -1.3691999912261963, -0.48660001158714294, 0.5156999826431274, -1.3945000171661377, -3.8852999210357666, 4.452000141143799, -0.6740000247955322, 0.16599999368190765, 3.9460999965667725, -2.3580000400543213, -0.008100000210106373, 4.443299770355225, -1.4359999895095825, -1.4363000392913818, -0.12049999833106995, -0.6967999935150146, -4.453999996185303, 1.4673000574111938, -1.4890999794006348, -4.421500205993652, 0.017799999564886093, -2.3749001026153564, -3.9189999103546143, -1.003600001335144, -2.949399948120117, 1.2584999799728394, -1.5470999479293823, -1.7381999492645264, 1.7548999786376953, -0.07970000058412552, -2.9997000694274902, 0.2378000020980835, -1.3423000574111938, -3.8721001148223877, 1.7127000093460083, -2.5650999546051025, -1.8561999797821045, 2.8606998920440674, 0.46320000290870667, -4.326000213623047, -0.20100000500679016, -2.926800012588501, -0.8658000230789185, 3.1740000247955322, -3.435499906539917, -2.4410998821258545, 2.5401999950408936, -2.140399932861328, -2.3487000465393066, 3.7435998916625977, 1.1960999965667725, -4.229599952697754, -1.0110000371932983, 0.9520999789237976, -4.848599910736084, 0.6330000162124634, -0.34310001134872437, -4.981900215148926, -0.5590999722480774 ]

[ 1, 3, 1, 1, 5, 1, 1, 2, 1, 1, 4, 1, 2, 7, 1, 3, 8, 1, 4, 19, 1, 5, 20, 1, 6, 8, 1, 6, 9, 1, 6, 7, 1, 7, 10, 1, 8, 11, 1, 10, 14, 1, 10, 13, 1, 10, 12, 1, 11, 15, 1, 11, 16, 1, 11, 17, 1, 18, 20, 1, 18, 21, 1, 18, 19, 2, 19, 22, 1, 20, 23, 1, 22, 25, 1, 22, 24, 1, 22, 26, 1, 23, 27, 1, 23, 29, 1, 23, 28, 1 ]

-699.9832

null

MR1988

kJ/mol

null

-526.104528

kJ/mol

MOPAC_1931/PM7_reference

Cu(II)(H2O)6

1,931

2

O.O.O.O.O.O.[Cu+2]

3.1.0

O.O.O.O.O.O.[Cu]

2024.03.5

O.O.O.O.O.O.[Cu]

20240905

[ "CHARGE=2", "UHF", "SHIFT=80", "PM7" ]

Cu(II)(H2O)6 H=90.5 HR=PW91D

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19 ]

[ 29, 8, 8, 8, 8, 8, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "Cu", "O", "O", "O", "O", "O", "O", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 2.2070000171661377, 0, 0, -0.4090000092983246, 0, -2.1579999923706055, 0.41999998688697815, -2.098299980163574, -0.536899983882904, 0.4577000141143799, -0.05649999901652336, 2.168299913406372, -0.4253999888896942, 2.1143999099731445, 0.4602000117301941, -2.212899923324585, -0.07069999724626541, 0.2003999948501587, 2.8422000408172607, 0.24379999935626984, -0.6934999823570251, 2.705899953842163, 0.010999999940395355, 0.8348000049591064, -2.8059000968933105, -0.1543000042438507, -0.5655999779701233, -2.76419997215271, -0.2467000037431717, 0.9804999828338623, 1.3314000368118286, -2.4270999431610107, -0.6171000003814697, -0.14980000257492065, -2.884500026702881, -0.5235999822616577, -1.3361999988555908, 2.444999933242798, 0.5414000153541565, 0.14319999516010284, 2.901400089263916, 0.4284000098705292, -0.25110000371932983, -0.7860000133514404, -2.708199977874756, -0.5666000247001648, 0.733299970626831, -2.775099992752075, 0.3377000093460083, 0.7172999978065491, 2.7446999549865723, 0.5623999834060669, -0.8170999884605408, 2.763400077819824 ]

[ 2, 8, 1, 2, 9, 1, 3, 17, 1, 3, 16, 1, 4, 12, 1, 4, 13, 1, 5, 18, 1, 5, 19, 1, 6, 15, 1, 6, 14, 1, 7, 10, 1, 7, 11, 1 ]

378.652

null

PW91D

kJ/mol

null

145.092752

kJ/mol

MOPAC_1932/PM7_reference

Cu(SH)2

1,932

0

2

SS=[Cu]

3.1.0

S[SH+2]=[Cu]

2024.03.5

SS=[Cu]

20240905

[ "UHF", "PM7" ]

Cu(SH)2 H=7.9 HR=PW91D

[ 1, 2, 3, 4, 5 ]

[ 29, 16, 1, 16, 1 ]

[ "Cu", "S", "H", "S", "H" ]

[ 0, 0, 0, 2.016900062561035, 0, 0, 2.756200075149536, 0, 1.082200050354004, 3.1117000579833984, 0.16220000386238098, -1.6490000486373901, 3.295300006866455, 1.4752000570297241, -1.8113000392913818 ]

[ 1, 2, 2, 2, 4, 1, 2, 3, 1, 4, 5, 1 ]

33.0536

null

PW91D

kJ/mol

null

-51.940176

kJ/mol

MOPAC_1933/PM7_reference

Cu3Cl3

1,933

0

1

Cl[Cu]1[Cu][Cu]1(Cl)Cl

3.1.0

Cl[Cu]1[Cu][Cu]1(Cl)Cl

2024.03.5

Cl[Cu]1[Cu][Cu]1(Cl)Cl

20240905

[ "UHF", "PULAY", "PM7" ]

Cu3Cl3 H=-61.2 HR=JANAF86

[ 1, 2, 3, 4, 5, 6 ]

[ 29, 17, 29, 17, 29, 17 ]

[ "Cu", "Cl", "Cu", "Cl", "Cu", "Cl" ]

[ -0.35670000314712524, -0.05790000036358833, -0.31349998712539673, 0.6376000046730042, 1.7856999635696411, -0.6553999781608582, 2.060499906539917, 1.1162999868392944, 0.9315000176429749, 3.626699924468994, 0.30820000171661377, -0.4032999873161316, 2.3145999908447266, -1.347499966621399, -0.6500999927520752, 0.9013000130653381, -1.212399959564209, 1.0399999618530273 ]

[ 1, 2, 1, 1, 5, 1, 1, 3, 1, 1, 6, 1, 3, 5, 1, 4, 5, 1 ]

-256.0608

null

JANAF86

kJ/mol

null

-131.390152

kJ/mol

MOPAC_1934/PM7_reference

Cubane

1,934

0

1

C12C3C4C2C2C1C3C42

3.1.0

C12C3C4C1C1C2C3C41

2024.03.5

C12C3C4C1C5C2C3C45

20240905

[ "SYMMETRY", "PM7" ]

Cubane H=148.7,1.0 HR=C&P1970 HWT=0.5

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16 ]

[ 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "C", "C", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.5758999586105347, 0, 0, 1.5758999586105347, 0, 1.5758999586105347, 0, 0, 1.5758999586105347, 0, 1.5758999586105347, 0, 1.5758999586105347, 1.5758999586105347, 0, 1.5758999586105347, 1.5758999586105347, 1.5758999586105347, 0, 1.5758999586105347, 1.5758999586105347, -0.6136999726295471, -0.6136000156402588, -0.6136999726295471, 2.1895999908447266, -0.6136000156402588, -0.6136999726295471, 2.1895999908447266, -0.6136000156402588, 2.1895999908447266, -0.6136999726295471, -0.6136000156402588, 2.1895999908447266, -0.6136999726295471, 2.1895999908447266, -0.6136999726295471, 2.1895999908447266, 2.1895999908447266, -0.6136999726295471, 2.1895999908447266, 2.1895999908447266, 2.1895999908447266, -0.6136999726295471, 2.1895999908447266, 2.1895999908447266 ]

[ 1, 9, 1, 1, 5, 1, 1, 2, 1, 1, 4, 1, 2, 10, 1, 2, 6, 1, 2, 3, 1, 3, 4, 1, 3, 7, 1, 3, 11, 1, 4, 8, 1, 4, 12, 1, 5, 13, 1, 5, 6, 1, 5, 8, 1, 6, 14, 1, 6, 7, 1, 7, 8, 1, 7, 15, 1, 8, 16, 1 ]

622.1608

4.184

C&P1970

kJ/mol

null

525.673576

kJ/mol

MOPAC_1935/PM7_reference

Cyanide

1,935

0

2

[C]#N

3.1.0

[C-]#N

2024.03.5

[C]#N

20240905

[ "OPEN(1,1)", "PM7" ]

Cyanide H=104.0 HR=JANAF86

[ 1, 2 ]

[ 6, 7 ]

[ "C", "N" ]

[ 0, 0, 0, 1.1370999813079834, 0, 0 ]

[ 1, 2, 3 ]

435.136

null

JANAF86

kJ/mol

null

434.148576

kJ/mol

MOPAC_1936/PM7_reference

Cyanogen bromide

1,936

0

1

BrC#N

3.1.0

N#CBr

2024.03.5

C(#N)Br

20240905

[ "PM7" ]

Cyanogen bromide H=43.3 HR=C&P1970 S=59.34 CP=11.21

[ 1, 2, 3 ]

[ 35, 6, 7 ]

[ "Br", "C", "N" ]

[ 0, 0, 0, 1.7824000120162964, 0, 0, 2.9349000453948975, 0, 0 ]

[ 1, 2, 1, 2, 3, 3 ]

181.1672

null

C&P1970

kJ/mol

null

248.27856

J/mol/K

46.90264

J/mol/K

null

168.431104

kJ/mol

MOPAC_1937/PM7_reference

Cyanogen chloride

1,937

0

1

ClC#N

3.1.0

N#CCl

2024.03.5

C(#N)Cl

20240905

[ "PM7" ]

Cyanogen chloride H=31.6 HR=JANAF86 D=2.80 DR=WHSMC03 S=56.45 CP=10.75

[ 1, 2, 3 ]

[ 17, 6, 7 ]

[ "Cl", "C", "N" ]

[ 0, 0, 0, 1.614400029182434, 0, 0, 2.7688000202178955, 0, 0 ]

[ 1, 2, 1, 2, 3, 3 ]

132.2144

null

JANAF86

kJ/mol

null

236.1868

J/mol/K

44.978

J/mol/K

2.8

WHSMC03

D

137.854432

kJ/mol

MOPAC_1938/PM7_reference

Cyanogen fluoride

1,938

0

1

FC#N

3.1.0

N#CF

2024.03.5

C(#N)F

20240905

[ "PM7" ]

Cyanogen fluoride D=2.17 H=8.6 HR=JANAF86 DR=TS1963 S=53.70 CP=9.99

[ 1, 2, 3 ]

[ 7, 6, 9 ]

[ "N", "C", "F" ]

[ 0, 0, 0, 1.1519999504089355, 0, 0, 2.436199903488159, 0, 0 ]

[ 1, 2, 3, 2, 3, 1 ]

35.9824

null

JANAF86

kJ/mol

null

224.6808

J/mol/K

41.79816

J/mol/K

2.17

TS1963

D

-1.564816

kJ/mol

MOPAC_1939/PM7_reference

Cyanogen iodide

1,939

0

1

IC#N

3.1.0

N#CI

2024.03.5

C(#N)I

20240905

[ "PM7" ]

Cyanogen iodide HR=CATCH H=53.68 4

[ 1, 2, 3 ]

[ 7, 6, 53 ]

[ "N", "C", "I" ]

[ 0, 0, 0, 1.1519999504089355, 0, 0, 3.1793999671936035, 0, 0 ]

[ 1, 2, 3, 2, 3, 1 ]

224.59712

null

CATCH

kJ/mol

null

220.743656

kJ/mol

MOPAC_1940/PM7_reference

Cyanogen

1,940

0

1

N#CC#N

3.1.0

N#CC#N

2024.03.5

C(#N)C#N

20240905

[ "SYMMETRY", "PM7" ]

Cyanogen I=13.36 IR=LLNBS82 H=73.8 HR=C&P1970 S=57.82 CP=13.58

[ 1, 2, 3, 4 ]

[ 7, 6, 6, 7 ]

[ "N", "C", "C", "N" ]

[ 0, 0, 0, 1.1568000316619873, 0, 0, 2.5443999767303467, 0, 0, 3.701200008392334, 0, 0 ]

[ 1, 2, 3, 2, 3, 1, 3, 4, 3 ]

308.7792

null

C&P1970

kJ/mol

13.36

null

LLNBS82

eV

241.91888

J/mol/K

56.81872

J/mol/K

null

299.09324

kJ/mol

MOPAC_1941/PM7_reference

Cyanogermane

1,941

0

1

[GeH3]C#N

3.1.0

N#C[GeH3]

2024.03.5

C(#N)[GeH3]

20240905

[ "SYMMETRY", "PM7" ]

Cyanogermane D=3.99 DR=MCC1974

[ 1, 2, 3, 4, 5, 6 ]

[ 6, 32, 1, 1, 1, 7 ]

[ "C", "Ge", "H", "H", "H", "N" ]

[ 0, 0, 0, 1.864400029182434, 0, 0, 2.3506999015808105, 0, 1.4394999742507935, 2.3506999015808105, -1.2467000484466553, -0.7197999954223633, 2.3506999015808105, 1.2467000484466553, -0.7197999954223633, -1.1526999473571777, 0, 0 ]

[ 1, 2, 1, 1, 6, 3, 2, 4, 1, 2, 5, 1, 2, 3, 1 ]

null

3.99

MCC1974

D

202.459576

kJ/mol

MOPAC_1942/PM7_reference

Cyclobutane

1,942

0

1

C1CCC1

3.1.0

C1CCC1

2024.03.5

C1CCC1

20240905

[ "SYMMETRY", "PM7" ]

Cyclobutane I=10.7 IR=LLNBS82 HR=C&P1970 H=6.78,0.14

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12 ]

[ 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.552299976348877, 0, 0, 0.00009999999747378752, 0, -1.552299976348877, 1.55239999294281, 0.00009999999747378752, -1.5521999597549438, -0.4528000056743622, -0.8844000101089478, 0.4521999955177307, -0.453000009059906, 0.8841999769210815, 0.45239999890327454, 2.004699945449829, -0.8842999935150146, -2.005000114440918, 2.0048000812530518, 0.8844000101089478, -2.0051000118255615, 2.0053000450134277, 0.8841999769210815, 0.45249998569488525, 2.0051000118255615, -0.8844000101089478, 0.4521999955177307, -0.45210000872612, -0.8844000101089478, -2.0051000118255615, -0.45249998569488525, 0.8841999769210815, -2.0053000450134277 ]

[ 1, 3, 1, 1, 2, 1, 1, 5, 1, 1, 6, 1, 2, 4, 1, 2, 10, 1, 2, 9, 1, 3, 12, 1, 3, 11, 1, 3, 4, 1, 4, 8, 1, 4, 7, 1 ]

28.36752

0.5857600000000001

C&P1970

kJ/mol

10.7

null

LLNBS82

eV

null

-9.514416

kJ/mol

MOPAC_1943/PM7_reference

Cyclobutene

1,943

0

1

C1CC=C1

3.1.0

C1=CCC1

2024.03.5

C1CC=C1

20240905

[ "SYMMETRY", "PM7" ]

Cyclobutene D=0.13 I=9.43 IR=LLNBS82 HR=CATCH H=37.45,0.37 DR=NLM1967

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10 ]

[ 6, 6, 6, 6, 1, 1, 1, 1, 1, 1 ]

[ "C", "C", "C", "C", "H", "H", "H", "H", "H", "H" ]

[ 0, -1.3450000286102295, 0, 0, 0.0010000000474974513, 0, 1.521299958229065, -1.4627000093460083, 0, 1.521299958229065, 0.11869999766349792, 0, 1.9565999507904053, -1.920799970626831, -0.8885999917984009, 1.9566999673843384, -1.920799970626831, 0.8885999917984009, 1.9566999673843384, 0.5767999887466431, -0.8885999917984009, 1.9567999839782715, 0.5767999887466431, 0.8885999917984009, -0.7235000133514404, 0.7714999914169312, 0, -0.7235000133514404, -2.115499973297119, 0 ]

[ 1, 3, 1, 1, 2, 2, 1, 10, 1, 2, 4, 1, 2, 9, 1, 3, 5, 1, 3, 4, 1, 3, 6, 1, 4, 7, 1, 4, 8, 1 ]

156.6908

1.5480800000000001

CATCH

kJ/mol

9.43

null

LLNBS82

eV

null

0.13

NLM1967

D

155.598776

kJ/mol

MOPAC_1944/PM7_reference

Cyclobutyl, cation

1,944

1

[CH]1CC[CH2+]1

3.1.0

[CH-]1CCC1

2024.03.5

C1C[CH]C1

20240905

[ "CHARGE=1", "PM7" ]

Cyclobutyl, cation H=213 HR=HHKS1986

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11 ]

[ 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1 ]

[ "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 2.151700019836426, 0, 0, 1.0751999616622925, 0, -1.1360000371932983, 1.075700044631958, 0.00019999999494757503, 0.9883999824523926, -0.711899995803833, 0.8605999946594238, 0.006500000134110451, -0.7107999920845032, -0.8615000247955322, 0.0071000000461936, 2.86299991607666, 0.8610000014305115, 0.006200000178068876, 2.8619000911712646, -0.8618999719619751, 0.006800000090152025, 1.0751999616622925, -0.885200023651123, -1.7858999967575073, 1.075700044631958, 0.8852999806404114, -1.7856999635696411, 1.0765999555587769, 0.0007999999797903001, 2.072999954223633 ]

[ 1, 3, 1, 1, 5, 1, 1, 6, 1, 1, 4, 1, 2, 3, 1, 2, 7, 1, 2, 8, 1, 2, 4, 1, 3, 9, 1, 3, 10, 1, 4, 11, 1 ]

891.192

null

HHKS1986

kJ/mol

null

918.906816

kJ/mol

MOPAC_1945/PM7_reference

Cyclodecanone

1,945

0

1

O=C1CCCCCCCCC1

3.1.0

O=C1CCCCCCCCC1

2024.03.5

C1CCCCC(=O)CCCC1

20240905

[ "PM7" ]

Cyclodecanone H=-72.9 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29 ]

[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "O", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0.04600000008940697, 0.10090000182390213, 0.044199999421834946, 1.5144000053405762, -0.19050000607967377, -0.2985999882221222, 2.343400001525879, 1.0852999687194824, -0.5094000101089478, 2.1033999919891357, 1.7246999740600586, -1.8867000341415405, 1.7669999599456787, 3.219599962234497, -1.7796000242233276, 1.0256999731063843, 3.7263998985290527, -3.0267999172210693, -0.4986000061035156, 3.800600051879883, -2.8424999713897705, -1.1792000532150269, 2.4275999069213867, -2.739300012588501, -1.2379000186920166, 1.895900011062622, -1.2979999780654907, -0.7106999754905701, 0.4846999943256378, -1.2077000141143799, -0.8953999876976013, -0.32019999623298645, -2.0869998931884766, -0.4221000075340271, -0.8090000152587891, 0.47600001096725464, -0.02250000089406967, 0.8779000043869019, 0.8252000212669373, 1.5666999816894531, -0.8363999724388123, -1.1990000009536743, 1.9641000032424927, -0.7867000102996826, 0.5198000073432922, 3.4184000492095947, 0.8442999720573425, -0.39890000224113464, 2.1261000633239746, 1.8063000440597534, 0.3001999855041504, 2.9930999279022217, 1.5878000259399414, -2.5283000469207764, 1.2898000478744507, 1.1959999799728394, -2.4207000732421875, 2.698699951171875, 3.796600103378296, -1.6333999633789062, 1.1582000255584717, 3.415600061416626, -0.8773000240325928, 1.4014999866485596, 4.735499858856201, -3.2878000736236572, 1.267799973487854, 3.092099905014038, -3.9001998901367188, -0.928600013256073, 4.3471999168396, -3.7065000534057617, -0.7423999905586243, 4.416900157928467, -1.957800030708313, -2.2067999839782715, 2.490299940109253, -3.1473000049591064, -0.6635000109672546, 1.7015999555587769, -3.4010000228881836, -2.28410005569458, 1.906499981880188, -0.9297999739646912, -0.677299976348877, 2.5645999908447266, -0.6169000267982483 ]

[ 1, 10, 1, 1, 2, 1, 1, 12, 1, 1, 13, 1, 2, 14, 1, 2, 3, 1, 2, 15, 1, 3, 4, 1, 3, 16, 1, 3, 17, 1, 4, 18, 1, 4, 19, 1, 4, 5, 1, 5, 6, 1, 5, 20, 1, 5, 21, 1, 6, 23, 1, 6, 22, 1, 6, 7, 1, 7, 24, 1, 7, 8, 1, 7, 25, 1, 8, 27, 1, 8, 26, 1, 8, 9, 1, 9, 10, 1, 9, 28, 1, 9, 29, 1, 10, 11, 2 ]

-305.0136

null

NIST

kJ/mol

null

-310.164104

kJ/mol

MOPAC_1946/PM7_reference

Cycloheptanone

1,946

0

1

O=C1CCCCCC1

3.1.0

O=C1CCCCCC1

2024.03.5

C1CCCC(=O)CC1

20240905

[ "PM7" ]

Cycloheptanone H=-59.3 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20 ]

[ 6, 6, 6, 6, 6, 6, 6, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "C", "C", "C", "C", "C", "C", "C", "O", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ -0.031199999153614044, -0.022700000554323196, 0.019700000062584877, -0.12359999865293503, 1.2711000442504883, 0.8407999873161316, 0.7361999750137329, 2.414099931716919, 0.2831000089645386, 2.197499990463257, 2.030600070953369, 0.004699999932199717, 2.632699966430664, 0.8826000094413757, 0.8847000002861023, 2.452199935913086, -0.511900007724762, 0.3287000060081482, 1.0189000368118286, -0.9879999756813049, 0.5867999792098999, 3.116499900817871, 1.06659996509552, 1.972499966621399, -1.0175000429153442, -0.5254999995231628, 0.01119999960064888, 0.19269999861717224, 0.20720000565052032, -1.037600040435791, 0.16130000352859497, 1.0735000371932983, 1.8940000534057617, -1.1777000427246094, 1.6075999736785889, 0.8862000107765198, 0.7107999920845032, 3.25819993019104, 1.0029000043869019, 0.2815999984741211, 2.801800012588501, -0.6488999724388123, 2.853100061416626, 2.906599998474121, 0.18870000541210175, 2.329400062561035, 1.7726999521255493, -1.0621000528335571, 3.171600103378296, -1.2036999464035034, 0.8137000203132629, 2.6809000968933105, -0.5393999814987183, -0.7519999742507935, 0.861299991607666, -1.1217999458312988, 1.6761000156402588, 0.8817999958992004, -1.9930000305175781, 0.1412000060081482 ]

[ 1, 10, 1, 1, 9, 1, 1, 7, 1, 1, 2, 1, 2, 3, 1, 2, 12, 1, 2, 11, 1, 3, 14, 1, 3, 4, 1, 3, 13, 1, 4, 16, 1, 4, 15, 1, 4, 5, 1, 5, 6, 1, 5, 8, 2, 6, 18, 1, 6, 7, 1, 6, 17, 1, 7, 20, 1, 7, 19, 1 ]

-248.1112

null

NIST

kJ/mol

null

-253.642448

kJ/mol

MOPAC_1947/PM7_reference

Cycloheptatriene

1,947

0

1

C1=CC=CC=CC1

3.1.0

C1=CC=CCC=C1

2024.03.5

C1C=CC=CC=C1

20240905

[ "PM7" ]

Cycloheptatriene H=43.2 HR=CATCH I=8.5 IR=LLNBS82

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15 ]

[ 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "C", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, -0.5419999957084656, 2.32450008392334, -0.6504999995231628, 0.6733999848365784, 2.473900079727173, -1.5109000205993652, -0.8349999785423279, 1.1878000497817993, 0, 1.3468999862670898, 0, 0, 2.1819000244140625, 1.1878000497817993, 0, 1.888800024986267, 2.32450008392334, -0.6504999995231628, 2.531899929046631, 3.1991000175476074, -0.589900016784668, -1.1852999925613403, 3.198899984359741, -0.589900016784668, -1.7526999711990356, 1.1053999662399292, 0.5874999761581421, 3.099400043487549, 1.1054999828338623, 0.5878000259399414, -0.5472999811172485, -0.9455999732017517, 0.04470000043511391, 1.8941999673843384, -0.9456999897956848, 0.04470000043511391, 0.6733999848365784, 3.441499948501587, -2.0492000579833984, 0.6733999848365784, 1.6924999952316284, -2.306999921798706 ]

[ 1, 5, 2, 1, 4, 1, 1, 12, 1, 2, 3, 1, 2, 9, 1, 2, 4, 2, 3, 15, 1, 3, 14, 1, 3, 7, 1, 4, 10, 1, 5, 6, 1, 5, 13, 1, 6, 7, 2, 6, 11, 1, 7, 8, 1 ]

180.7488

null

CATCH

kJ/mol

8.5

null

LLNBS82

eV

null

161.309936

kJ/mol

MOPAC_1948/PM7_reference

Cyclohexamethylenimine

1,948

0

1

C1CCCCNC1

3.1.0

C1CCCNCC1

2024.03.5

C1CCCNCC1

20240905

[ "PM7" ]

Cyclohexamethylenimine H=-10.8 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20 ]

[ 7, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "N", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.4744000434875488, 0, 0, 2.161400079727173, 0, 1.3838000297546387, 1.4088000059127808, 0.7713000178337097, 2.4735000133514404, 0.8817999958992004, 2.134700059890747, 2.003200054168701, -0.5424000024795532, 2.0332000255584717, 1.4450000524520874, -0.583899974822998, 1.3530000448226929, 0.06289999932050705, -0.36250001192092896, -0.586899995803833, 0.7476999759674072, 1.840000033378601, 0.8600999712944031, -0.6007000207901001, 1.7825000286102295, -0.9150999784469604, -0.5595999956130981, 3.180299997329712, 0.41690000891685486, 1.2699999809265137, 2.3052000999450684, -1.0448999404907227, 1.7202999591827393, 2.0836000442504883, 0.9150999784469604, 3.340399980545044, 0.5719000101089478, 0.15809999406337738, 2.858799934387207, 1.5606000423431396, 2.565700054168701, 1.2443000078201294, 0.8914999961853027, 2.847399950027466, 2.850100040435791, -0.9829000234603882, 3.0448999404907227, 1.3622000217437744, -1.1898000240325928, 1.4850000143051147, 2.153700113296509, -0.08380000293254852, 1.9972000122070312, -0.6919000148773193, -1.6432000398635864, 1.2537000179290771, -0.27160000801086426 ]

[ 1, 2, 1, 1, 7, 1, 1, 8, 1, 2, 9, 1, 2, 10, 1, 2, 3, 1, 3, 11, 1, 3, 12, 1, 3, 4, 1, 4, 5, 1, 4, 14, 1, 4, 13, 1, 5, 15, 1, 5, 6, 1, 5, 16, 1, 6, 7, 1, 6, 17, 1, 6, 18, 1, 7, 19, 1, 7, 20, 1 ]

-45.1872

null

NIST

kJ/mol

null

-64.03612

kJ/mol

MOPAC_1949/PM7_reference

Cyclohexanamine

1,949

0

1

NC1CCCCC1

3.1.0

NC1CCCCC1

2024.03.5

C1CCC(CC1)N

20240905

[ "PM7" ]

Cyclohexanamine H=-25.07 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20 ]

[ 7, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "N", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.4845000505447388, 0, 0, 1.9737999439239502, 0, 1.4636000394821167, 3.5027999877929688, 0.08669999986886978, 1.5063999891281128, 3.9958999156951904, 1.3422000408172607, 0.7746999859809875, 3.4960999488830566, 1.3575999736785889, -0.6758999824523926, 1.9671000242233276, 1.2762999534606934, -0.7211999893188477, -0.3792000114917755, -0.016200000420212746, -0.9307000041007996, -0.3804999887943268, -0.7670999765396118, 0.5264000296592712, 1.8967000246047974, -0.8982999920845032, -0.5259000062942505, 1.6230000257492065, -0.9045000076293945, 1.9890999794006348, 1.5219000577926636, 0.8575999736785889, 1.9996999502182007, 3.947000026702881, -0.8166999816894531, 1.04830002784729, 3.8512001037597656, 0.09839999675750732, 2.555500030517578, 5.099400043487549, 1.3877999782562256, 0.7986000180244446, 3.6396000385284424, 2.2465999126434326, 1.3034000396728516, 3.939500093460083, 0.5139999985694885, -1.236799955368042, 3.8403000831604004, 2.2762999534606934, -1.1852999925613403, 1.6089999675750732, 1.2870999574661255, -1.764799952507019, 1.514299988746643, 2.163100004196167, -0.23639999330043793 ]

[ 1, 8, 1, 1, 2, 1, 1, 9, 1, 2, 7, 1, 2, 10, 1, 2, 3, 1, 3, 4, 1, 3, 11, 1, 3, 12, 1, 4, 5, 1, 4, 13, 1, 4, 14, 1, 5, 6, 1, 5, 15, 1, 5, 16, 1, 6, 17, 1, 6, 18, 1, 6, 7, 1, 7, 19, 1, 7, 20, 1 ]

-104.89288

null

NIST

kJ/mol

null

-85.516776

kJ/mol

MOPAC_1950/PM7_reference

Cyclohexane

1,950

0

1

C1CCCCC1

3.1.0

C1CCCCC1

2024.03.5

C1CCCCC1

20240905

[ "SYMMETRY", "PM7" ]

Cyclohexane HR=CATCH H=-29.49 I=10.3 IR=LLNBS82

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18 ]

[ 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ -1.4565999507904053, 0, 0, -0.7282999753952026, 1.2615000009536743, -0.4839000105857849, 0.7282999753952026, 1.2615000009536743, 0, 1.4565999507904053, 0, -0.4839000105857849, 0.7282999753952026, -1.2615000009536743, 0, -0.7282999753952026, -1.2615000009536743, -0.4839000105857849, -2.4997000694274902, 0, -0.3637999892234802, -1.5157999992370605, 0, 1.104200005531311, -1.2497999668121338, 2.164799928665161, -0.11999999731779099, -0.7578999996185303, 1.3127000331878662, -1.5880000591278076, 1.2497999668121338, 2.164799928665161, -0.3637999892234802, 0.7578999996185303, 1.3127000331878662, 1.104200005531311, 2.4997000694274902, 0, -0.11999999731779099, 1.5157999992370605, 0, -1.5880000591278076, 1.2497999668121338, -2.164799928665161, -0.3637999892234802, 0.7578999996185303, -1.3127000331878662, 1.104200005531311, -1.2497999668121338, -2.164799928665161, -0.11999999731779099, -0.7578999996185303, -1.3127000331878662, -1.5880000591278076 ]

[ 1, 2, 1, 1, 6, 1, 1, 7, 1, 1, 8, 1, 2, 10, 1, 2, 9, 1, 2, 3, 1, 3, 4, 1, 3, 11, 1, 3, 12, 1, 4, 14, 1, 4, 13, 1, 4, 5, 1, 5, 6, 1, 5, 15, 1, 5, 16, 1, 6, 18, 1, 6, 17, 1 ]

-123.38616

null

CATCH

kJ/mol

10.3

null

LLNBS82

eV

null

-114.775488

kJ/mol

MOPAC_1951/PM7_reference

Cyclohexanecarbonitrile

1,951

0

1

N#CC1CCCCC1

3.1.0

N#CC1CCCCC1

2024.03.5

C1CCC(CC1)C#N

20240905

[ "PM7" ]

Cyclohexanecarbonitrile H=-0.85 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19 ]

[ 6, 6, 6, 6, 6, 6, 7, 1, 1, 1, 1, 1, 1, 1, 1, 1, 6, 1, 1 ]

[ "C", "C", "C", "C", "C", "C", "N", "H", "H", "H", "H", "H", "H", "H", "H", "H", "C", "H", "H" ]

[ 0, 0, 0, 1.5427000522613525, 0, 0, 1.5242999792099, 0, 2.523900032043457, -0.00989999994635582, 0.02019999921321869, 2.5171000957489014, -0.5376999974250793, 0.7146000266075134, 1.2574000358581543, -0.4902999997138977, 0.6672000288963318, -1.1902999877929688, -0.8805999755859375, 1.1996999979019165, -2.1401000022888184, -0.3614000082015991, -1.0652999877929688, 0.008100000210106373, 1.9234000444412231, 1.038100004196167, -0.05119999870657921, 1.9251999855041504, -0.5109999775886536, -0.9031999707221985, 1.9150999784469604, 1.0326000452041626, 2.5899999141693115, 1.8906999826431274, -0.5221999883651733, 3.4270999431610107, -0.38609999418258667, 0.5382000207901001, 3.4191999435424805, -0.40209999680519104, -1.0125999450683594, 2.577199935913086, -1.6435999870300293, 0.7148000001907349, 1.2532000541687012, -0.23019999265670776, 1.7777999639511108, 1.250599980354309, 2.065000057220459, -0.6901000142097473, 1.2646000385284424, 3.1712000370025635, -0.6772000193595886, 1.270900011062622, 1.774899959564209, -1.757699966430664, 1.2651000022888184 ]

[ 1, 6, 1, 1, 2, 1, 1, 8, 1, 1, 5, 1, 2, 10, 1, 2, 9, 1, 2, 17, 1, 3, 17, 1, 3, 4, 1, 3, 11, 1, 3, 12, 1, 4, 5, 1, 4, 14, 1, 4, 13, 1, 5, 16, 1, 5, 15, 1, 6, 7, 3, 17, 19, 1, 17, 18, 1 ]

-3.5564

null

NIST

kJ/mol

null

12.514344

kJ/mol

MOPAC_1952/PM7_reference

Cyclohexanethiol

1,952

0

1

SC1CCCCC1

3.1.0

SC1CCCCC1

2024.03.5

C1CCC(CC1)S

20240905

[ "PM7" ]

Cyclohexanethiol HR=CATCH H=-22.96

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19 ]

[ 6, 6, 6, 6, 6, 6, 16, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "C", "C", "C", "C", "C", "C", "S", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.5305999517440796, 0, 0, 2.0504000186920166, 0, 1.4467999935150146, 1.498900055885315, -1.2038999795913696, 2.2207999229431152, -0.03449999913573265, -1.2064000368118286, 2.194200038909912, -0.5461999773979187, -1.2193000316619873, 0.7450000047683716, -0.6675000190734863, 0.08609999716281891, -1.7228000164031982, -0.37229999899864197, 0.9348999857902527, 0.48559999465942383, 1.9253000020980835, 0.8848999738693237, -0.5364999771118164, 1.9301999807357788, -0.8841999769210815, -0.5321000218391418, 3.1558001041412354, -0.021400000900030136, 1.4483000040054321, 1.763800024986267, 0.9405999779701233, 1.9529999494552612, 1.8610999584197998, -1.18149995803833, 3.265199899673462, 1.8863999843597412, -2.1435000896453857, 1.7842999696731567, -0.42559999227523804, -2.0836000442504883, 2.740799903869629, -0.4237000048160553, -0.31779998540878296, 2.7256999015808105, -1.6535999774932861, -1.2253999710083008, 0.7414000034332275, -0.2329999953508377, -2.1603000164031982, 0.25380000472068787, -0.18960000574588776, -1.0582000017166138, -2.2246999740600586 ]

[ 1, 7, 1, 1, 2, 1, 1, 8, 1, 1, 6, 1, 2, 9, 1, 2, 10, 1, 2, 3, 1, 3, 11, 1, 3, 12, 1, 3, 4, 1, 4, 14, 1, 4, 5, 1, 4, 13, 1, 5, 6, 1, 5, 16, 1, 5, 15, 1, 6, 18, 1, 6, 17, 1, 7, 19, 1 ]

-96.06464

null

CATCH

kJ/mol

null

-98.913944

kJ/mol

MOPAC_1953/PM7_reference

Cyclohexanone oxime

1,953

0

1

ON=C1CCCCC1

3.1.0

ON=C1CCCCC1

2024.03.5

C1CCC(=NO)CC1

20240905

[ "PM7" ]

Cyclohexanone oxime H=-17.9 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19 ]

[ 6, 6, 6, 6, 6, 6, 7, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "C", "C", "C", "C", "C", "C", "N", "O", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.5016000270843506, 0, 0, 2.039099931716919, 0, 1.4377000331878662, 1.4213000535964966, 1.1424000263214111, 2.252700090408325, -0.10649999976158142, 1.0132999420166016, 2.273900032043457, -0.6729999780654907, 1.047700047492981, 0.8482999801635742, -0.7739999890327454, -0.7925999760627747, -0.6650000214576721, -0.08590000122785568, -1.7180999517440796, -1.437399983406067, 1.8664000034332275, 0.892799973487854, -0.5486999750137329, 1.9026999473571777, -0.8748000264167786, -0.5532000064849854, 3.1410999298095703, 0.08730000257492065, 1.4271999597549438, 1.8144999742507935, -0.9718999862670898, 1.9189000129699707, 1.8183000087738037, 1.1308000087738037, 3.284600019454956, 1.7152999639511108, 2.1184000968933105, 1.8238999843597412, -0.5533000230789185, 1.8245999813079834, 2.87719988822937, -0.4000999927520752, 0.06809999793767929, 2.770699977874756, -1.7735999822616577, 0.9021000266075134, 0.8697999715805054, -0.510200023651123, 2.044800043106079, 0.38989999890327454, -0.833899974822998, -2.237600088119507, -1.8579000234603882 ]

[ 1, 7, 2, 1, 2, 1, 1, 6, 1, 2, 10, 1, 2, 9, 1, 2, 3, 1, 3, 11, 1, 3, 12, 1, 3, 4, 1, 4, 14, 1, 4, 5, 1, 4, 13, 1, 5, 6, 1, 5, 16, 1, 5, 15, 1, 6, 18, 1, 6, 17, 1, 7, 8, 1, 8, 19, 1 ]

-74.8936

null

NIST

kJ/mol

null

-111.068464

kJ/mol

MOPAC_1954/PM7_reference

Cyclohexanone

1,954

0

1

O=C1CCCCC1

3.1.0

O=C1CCCCC1

2024.03.5

C1CCC(=O)CC1

20240905

[ "PM7" ]

Cyclohexanone H=-54.04 HR=C&P1970

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17 ]

[ 6, 6, 6, 6, 6, 6, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "C", "C", "C", "C", "C", "C", "O", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.5092999935150146, 0, 0, 2.058300018310547, 0, 1.4291000366210938, 1.4270000457763672, -1.1232000589370728, 2.2604000568389893, -0.09640000015497208, -0.9575999975204468, 2.3089001178741455, -0.6922000050544739, -0.9951000213623047, 0.8996000289916992, -0.6270999908447266, 0.7409999966621399, -0.7142000198364258, 1.888800024986267, 0.8784000277519226, -0.5616000294685364, 1.8696000576019287, -0.8881000280380249, -0.5569999814033508, 3.158900022506714, -0.1120000034570694, 1.4088000059127808, 1.864300012588501, 0.9801999926567078, 1.907099962234497, 1.8431999683380127, -1.1167999505996704, 3.2848000526428223, 1.6908999681472778, -2.1085000038146973, 1.8329999446868896, -0.5490999817848206, -1.7517999410629272, 2.93179988861084, -0.35839998722076416, -0.0017999999690800905, 2.8039000034332275, -1.7812999486923218, -0.7860000133514404, 0.9309999942779541, -0.5956000089645386, -2.00819993019104, 0.460999995470047 ]

[ 1, 7, 2, 1, 2, 1, 1, 6, 1, 2, 8, 1, 2, 9, 1, 2, 3, 1, 3, 10, 1, 3, 11, 1, 3, 4, 1, 4, 13, 1, 4, 5, 1, 4, 12, 1, 5, 6, 1, 5, 15, 1, 5, 14, 1, 6, 17, 1, 6, 16, 1 ]

-226.10336

null

C&P1970

kJ/mol

null

-249.098624

kJ/mol

MOPAC_1955/PM7_reference

Cyclohexene

1,955

0

1

C1CCC=CC1

3.1.0

C1=CCCCC1

2024.03.5

C1CCC=CC1

20240905

[ "SYMMETRY", "PM7" ]

Cyclohexene H=-1.08,0.18 HR=C&P1970 I=10.3 IR=LLNBS82

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16 ]

[ 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.3360999822616577, 0, 0, 2.160099983215332, 1.247499942779541, 0, 1.332900047302246, 2.4846999645233154, -0.3817000091075897, 0.0032999999821186066, 2.4846999645233154, 0.3817000091075897, -0.8240000009536743, 1.247499942779541, 0, -0.5715000033378601, -0.9254000186920166, 0, 1.9076000452041626, -0.9254000186920166, 0, 3.017400026321411, 1.1414999961853027, -0.6944000124931335, 2.605299949645996, 1.388800024986267, 1.0077999830245972, 1.1401000022888184, 2.4848999977111816, -1.470900058746338, 1.9016000032424927, 3.4065001010894775, -0.1678999960422516, -0.5654000043869019, 3.4065001010894775, 0.1678999960422516, 0.19599999487400055, 2.4848999977111816, 1.470900058746338, -1.2691999673843384, 1.388800024986267, -1.0077999830245972, -1.6813000440597534, 1.1414999961853027, 0.6944000124931335 ]

[ 1, 6, 1, 1, 7, 1, 1, 2, 2, 2, 8, 1, 2, 3, 1, 3, 9, 1, 3, 4, 1, 3, 10, 1, 4, 11, 1, 4, 12, 1, 4, 5, 1, 5, 6, 1, 5, 13, 1, 5, 14, 1, 6, 15, 1, 6, 16, 1 ]

-4.51872

0.75312

C&P1970

kJ/mol

10.3

null

LLNBS82

eV

null

-14.008032

kJ/mol

MOPAC_1956/PM7_reference

Cyclohexyl butanoate

1,956

0

1

CCCC(=O)OC1CCCCC1

3.1.0

CCCC(=O)OC1CCCCC1

2024.03.5

CCCC(=O)OC1CCCCC1

20240905

[ "PM7" ]

Cyclohexyl butanoate H=-130.4 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30 ]

[ 6, 6, 6, 6, 6, 6, 8, 6, 8, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "C", "C", "C", "C", "C", "C", "O", "C", "O", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ -0.027899999171495438, -0.029500000178813934, -0.11789999902248383, 1.4852999448776245, -0.14810000360012054, 0.09269999712705612, 2.091200113296509, 1.2487000226974487, 0.2574999928474426, 1.791100025177002, 2.157900094985962, -0.9406999945640564, 0.27480000257492065, 2.257999897003174, -1.1360000371932983, -0.3359000086784363, 0.8629999756813049, -1.3279000520706177, 3.5236001014709473, 1.12909996509552, 0.22589999437332153, 4.160399913787842, 0.7700999975204468, 1.3660000562667847, 3.5769999027252197, 0.5382000207901001, 2.392899990081787, 5.63640022277832, 0.732200026512146, 1.104599952697754, 6.394999980926514, 0.3068999946117401, 2.3649001121520996, 7.8983001708984375, 0.26919999718666077, 2.101099967956543, -0.46860000491142273, -1.0328999757766724, -0.2621999979019165, -0.5059999823570251, 0.3840999901294708, 0.7904999852180481, 1.7085000276565552, -0.7617999911308289, 0.9866999983787537, 1.9567999839782715, -0.6682000160217285, -0.7613000273704529, 1.7913999557495117, 1.7145999670028687, 1.2207000255584717, 2.2369000911712646, 3.1565001010894775, -0.782800018787384, 2.276900053024292, 1.753499984741211, -1.8494999408721924, 0.04839999973773956, 2.897200107574463, -2.009000062942505, -0.18889999389648438, 2.7578999996185303, -0.26460000872612, -1.4279999732971191, 0.941100001335144, -1.4765000343322754, 0.06689999997615814, 0.39989998936653137, -2.2483999729156494, 5.977799892425537, 1.7303999662399292, 0.7555999755859375, 5.8516998291015625, 0.042100001126527786, 0.2612000107765198, 6.166600227355957, 1.0009000301361084, 3.1991000175476074, 6.0381999015808105, -0.6850000023841858, 2.7077999114990234, 8.281499862670898, 1.2522000074386597, 1.8043999671936035, 8.151200294494629, -0.43950000405311584, 1.3043999671936035, 8.449799537658691, -0.03819999843835831, 2.99780011177063 ]

[ 1, 6, 1, 1, 13, 1, 1, 2, 1, 1, 14, 1, 2, 16, 1, 2, 3, 1, 2, 15, 1, 3, 4, 1, 3, 7, 1, 3, 17, 1, 4, 19, 1, 4, 5, 1, 4, 18, 1, 5, 20, 1, 5, 6, 1, 5, 21, 1, 6, 23, 1, 6, 22, 1, 7, 8, 1, 8, 10, 1, 8, 9, 2, 10, 25, 1, 10, 24, 1, 10, 11, 1, 11, 12, 1, 11, 27, 1, 11, 26, 1, 12, 29, 1, 12, 28, 1, 12, 30, 1 ]

-545.5936

null

NIST

kJ/mol

null

-535.464136

kJ/mol

MOPAC_1957/PM7_reference

Cyclohexyl, cation

1,957

1

C1CC[CH][CH2+]C1

3.1.0

[CH-]1CCCCC1

2024.03.5

C1CC[CH]CC1

20240905

[ "CHARGE=1", "PM7" ]

Cyclohexyl, cation H=177 HR=HSW1982

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17 ]

[ 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.5329999923706055, 0, 0, 2.0929999351501465, 0, 1.420199990272522, 1.5717999935150146, -1.2028000354766846, 2.2026000022888184, 0.039799999445676804, -1.2180999517440796, 2.2476000785827637, -0.6371999979019165, -0.6796000003814697, 1.097000002861023, -0.385699987411499, -0.36320000886917114, -1.0008000135421753, -0.37779998779296875, 1.0735000371932983, -0.04859999939799309, 1.917099952697754, 0.8780999779701233, -0.564300000667572, 1.9134999513626099, -0.8817999958992004, -0.5608000159263611, 3.206399917602539, -0.02669999934732914, 1.3860000371932983, 1.8562999963760376, 0.9488999843597412, 1.940600037574768, 1.986799955368042, -1.1993000507354736, 3.234499931335449, 1.9522000551223755, -2.145400047302246, 1.7518999576568604, -0.3278000056743622, -2.2588999271392822, 2.5013999938964844, -0.3165000081062317, -0.6757000088691711, 3.1833999156951904, -1.745300054550171, -0.7720999717712402, 1.065999984741211 ]

[ 1, 7, 1, 1, 8, 1, 1, 2, 1, 1, 6, 1, 2, 9, 1, 2, 10, 1, 2, 3, 1, 3, 11, 1, 3, 12, 1, 3, 4, 1, 4, 14, 1, 4, 5, 1, 4, 13, 1, 5, 6, 1, 5, 15, 1, 5, 16, 1, 6, 17, 1 ]

740.568

null

HSW1982

kJ/mol

null

745.31684

kJ/mol

MOPAC_1958/PM7_reference

Cyclononanone

1,958

0

1

O=C1CCCCCCCC1

3.1.0

O=C1CCCCCCCC1

2024.03.5

C1CCCCC(=O)CCC1

20240905

[ "PM7" ]

Cyclononanone H=-66.9 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26 ]

[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "O", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.511199951171875, 0, 0, 2.050600051879883, 0, 1.4357000589370728, 1.7131999731063843, -1.2984000444412231, 2.1872000694274902, 0.8047000169754028, -1.0773999691009521, 3.4063000679016113, -0.659500002861023, -0.8195000290870667, 3.0188000202178955, -1.000100016593933, 0.6744999885559082, 2.8794000148773193, -1.6960999965667725, 0.9998000264167786, 1.5490000247955322, -0.6998000144958496, 1.2727999687194824, 0.414900004863739, -0.6208000183105469, -0.97079998254776, -0.35589998960494995, 1.8926000595092773, 0.8766999840736389, -0.5562999844551086, 1.8859000205993652, -0.8909000158309937, -0.5467000007629395, 1.659999966621399, 0.8773999810218811, 1.9854999780654907, 3.1487998962402344, 0.1388999968767166, 1.4074000120162964, 2.650099992752075, -1.7860000133514404, 2.5179998874664307, 1.2353999614715576, -2.026400089263916, 1.500499963760376, 1.1933000087738037, -0.25440001487731934, 4.031899929046631, 0.8519999980926514, -1.978700041770935, 4.050099849700928, -0.8934999704360962, -1.358199954032898, 2.078000068664551, -1.325600028038025, -1.2747000455856323, 3.775700092315674, -0.09229999780654907, 1.294600009918213, 2.989300012588501, -1.655900001525879, 0.9778000116348267, 3.717900037765503, -2.3482000827789307, 1.88510000705719, 1.6791000366210938, -2.3743999004364014, 0.1712000072002411, 1.2580000162124634, 0.019300000742077827, 2.0555999279022217, 0.7160000205039978, -1.2422000169754028, 1.6778000593185425, -0.4657000005245209 ]

[ 1, 10, 2, 1, 2, 1, 1, 9, 1, 2, 11, 1, 2, 12, 1, 2, 3, 1, 3, 14, 1, 3, 13, 1, 3, 4, 1, 4, 16, 1, 4, 15, 1, 4, 5, 1, 5, 6, 1, 5, 17, 1, 5, 18, 1, 6, 19, 1, 6, 7, 1, 6, 20, 1, 7, 8, 1, 7, 21, 1, 7, 22, 1, 8, 9, 1, 8, 24, 1, 8, 23, 1, 9, 26, 1, 9, 25, 1 ]

-279.9096

null

NIST

kJ/mol

null

-293.637304

kJ/mol

MOPAC_1959/PM7_reference

Cyclooctanone

1,959

0

1

O=C1CCCCCCC1

3.1.0

O=C1CCCCCCC1

2024.03.5

C1CCCC(=O)CCC1

20240905

[ "PM7" ]

Cyclooctanone H=-65.05 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23 ]

[ 6, 6, 6, 6, 6, 6, 6, 6, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "C", "C", "C", "C", "C", "C", "C", "C", "O", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.533400058746338, 0, 0, -0.5058000087738037, 0, -1.4229999780654907, 2.131500005722046, 1.3502999544143677, -0.4172999858856201, -1.191100001335144, 1.2440999746322632, -1.936400055885315, 2.0387001037597656, 1.611199975013733, -1.9300999641418457, -0.28690001368522644, 1.9413000345230103, -2.9595000743865967, 0.9340999722480774, 2.6110000610351562, -2.314300060272217, -0.3723999857902527, -0.97079998254776, -2.1266000270843506, -0.3725000023841858, -0.9099000096321106, 0.5156999826431274, -0.3856000006198883, 0.858299970626831, 0.5776000022888184, 1.906599998474121, -0.8069999814033508, -0.6642000079154968, 1.8940999507904053, -0.2623000144958496, 1.0144000053405762, 3.1958999633789062, 1.3770999908447266, -0.11060000211000443, 1.648300051689148, 2.1673998832702637, 0.1485999971628189, -2.148900032043457, 0.9550999999046326, -2.4179999828338623, -1.4572999477386475, 1.9365999698638916, -1.1188000440597534, 3.012399911880493, 1.9957000017166138, -2.289799928665161, 1.8935999870300293, 0.6560999751091003, -2.472399950027466, 0.03739999979734421, 1.2125999927520752, -3.7307000160217285, -0.8783000111579895, 2.703900098800659, -3.503999948501587, 1.3495999574661255, 3.35260009765625, -3.025099992752075, 0.6212999820709229, 3.1993000507354736, -1.4327000379562378 ]

[ 1, 3, 1, 1, 2, 1, 1, 10, 1, 1, 11, 1, 2, 12, 1, 2, 4, 1, 2, 13, 1, 3, 9, 2, 3, 5, 1, 4, 6, 1, 4, 14, 1, 4, 15, 1, 5, 7, 1, 5, 16, 1, 5, 17, 1, 6, 19, 1, 6, 8, 1, 6, 18, 1, 7, 20, 1, 7, 21, 1, 7, 8, 1, 8, 22, 1, 8, 23, 1 ]

-272.1692

null

NIST

kJ/mol

null

-274.524792

kJ/mol

MOPAC_1960/PM7_reference

Cyclooctatetraene

1,960

0

1

C1=CC=CC=CC=C1

3.1.0

C1=CC=CC=CC=C1

2024.03.5

C1=CC=CC=CC=C1

20240905

[ "PM7" ]

Cyclooctatetraene H=70.7 HR=G3-99

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16 ]

[ 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "C", "C", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ -0.002899999963119626, 0.010999999940395355, 0.007499999832361937, 1.3315000534057617, -0.09229999780654907, 0.011900000274181366, 2.0931999683380127, -0.9761999845504761, 0.8930000066757202, 1.9903000593185425, -2.3106000423431396, 0.894599974155426, 1.1016000509262085, -3.0685999393463135, 0.015300000086426735, -0.2328999936580658, -2.965100049972534, 0.010599999688565731, -1.0003999471664429, -2.0789999961853027, 0.8845000267028809, -0.8971999883651733, -0.7445999979972839, 0.8833000063896179, -0.5138000249862671, 0.7031999826431274, -0.6664000153541565, 1.9471999406814575, 0.5120999813079834, -0.6589000225067139, 2.790600061416626, -0.46000000834465027, 1.5577000379562378, 2.6006999015808105, -2.9260001182556152, 1.5599000453948975, 1.6166000366210938, -3.7627999782562256, -0.6534000039100647, -0.8442000150680542, -3.5715999603271484, -0.6621999740600586, -1.702299952507019, -2.5933001041412354, 1.5456000566482544, -1.5116000175476074, -0.1273999959230423, 1.5434000492095947 ]

[ 1, 9, 1, 1, 2, 2, 1, 8, 1, 2, 10, 1, 2, 3, 1, 3, 4, 2, 3, 11, 1, 4, 5, 1, 4, 12, 1, 5, 13, 1, 5, 6, 2, 6, 14, 1, 6, 7, 1, 7, 8, 2, 7, 15, 1, 8, 16, 1 ]

295.8088

null

G3-99

kJ/mol

null

249.508656

kJ/mol

MOPAC_1961/PM7_reference

Cyclopentadiene

1,961

0

1

C1C=CC=C1

3.1.0

C1=CCC=C1

2024.03.5

C1C=CC=C1

20240905

[ "SYMMETRY", "PM7" ]

Cyclopentadiene D=0.42 I=8.57 IR=LLNBS82 H=32.1 HR=CATCH DR=NLM1967

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11 ]

[ 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1 ]

[ "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.4678000211715698, 0, 0, 1.913100004196167, 1.2776999473571777, 0, -0.44530001282691956, 1.2776999473571777, 0, 0.7339000105857849, 2.2223000526428223, 0, -1.4521000385284424, 1.6378999948501587, 0, -0.5792999863624573, -0.9020000100135803, 0, 2.047100067138672, -0.9020000100135803, 0, 2.9198999404907227, 1.6378999948501587, 0, 0.7339000105857849, 2.8822999000549316, 0.8866999745368958, 0.7339000105857849, 2.8822999000549316, -0.8866999745368958 ]

[ 1, 2, 1, 1, 4, 2, 1, 7, 1, 2, 3, 2, 2, 8, 1, 3, 5, 1, 3, 9, 1, 4, 5, 1, 4, 6, 1, 5, 11, 1, 5, 10, 1 ]

134.3064

null

CATCH

kJ/mol

8.57

null

LLNBS82

eV

null

0.42

NLM1967

D

135.12228

kJ/mol

MOPAC_1962/PM7_reference

Cyclopentadienyl manganese tricarbonyl

1,962

0

1

[O][C][Mn]1([C][O])([C][O])C2C=CC1[CH]2

3.1.0

[O-][C-2][Mn]1([C-2][O-])([C-2][O-])C2C=CC1[CH-]2

2024.03.5

C1=CC2[CH]C1[Mn]2([C][O])([C][O])[C][O]

20240905

[ "PM7" ]

Cyclopentadienyl manganese tricarbonyl H=-115.2 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17 ]

[ 25, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 6, 6, 6, 8, 8, 8 ]

[ "Mn", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "C", "C", "C", "O", "O", "O" ]

[ 0, 0, 0, 2.196000099182129, 0, 0, 1.7094000577926636, 0, 1.3665000200271606, 0.9398000240325928, -1.2233999967575073, 1.5600999593734741, 0.9375, -1.9559999704360962, 0.31859999895095825, 1.7132999897003174, -1.194000005722046, -0.6575999855995178, 2.8749001026153564, 0.7285000085830688, -0.42879998683929443, 1.9680999517440796, 0.7139000296592712, 2.1354000568389893, 0.5230000019073486, -1.5614999532699585, 2.501300096511841, 0.5228000283241272, -2.943000078201294, 0.15880000591278076, 1.9726999998092651, -1.5247999429702759, -1.6535999774932861, -1.214900016784668, -0.6601999998092651, -1.208799958229065, -0.018400000408291817, 1.6434999704360962, -0.8192999958992004, -1.343400001525879, 0.5180000066757202, 1.1399999856948853, -1.9773000478744507, -1.0770000219345093, -1.9636000394821167, -0.03189999982714653, 2.6744000911712646, -1.3310999870300293, -2.186800003051758, 0.8359000086784363, 1.8558000326156616 ]

[ 1, 12, 1, 1, 13, 1, 1, 6, 1, 1, 14, 1, 1, 3, 1, 2, 6, 1, 2, 7, 1, 2, 3, 1, 3, 4, 1, 3, 8, 1, 4, 5, 2, 4, 9, 1, 5, 6, 1, 5, 10, 1, 6, 11, 1, 12, 15, 1, 13, 16, 1, 14, 17, 1 ]

-481.9968

null

NIST

kJ/mol

null

-250.609048

kJ/mol

MOPAC_1963/PM7_reference

Cyclopentadienyl molybdenum nitrosyl dicarbonyl

1,963

0

1

[O][C][Mo](C1C=CC=C1)([N][O])[C][O]

3.1.0

[O-][C-2][Mo]([C-2][O-])([N-][O-])C1C=CC=C1

2024.03.5

C1=CC(C=C1)[Mo]([C][O])([C][O])[N][O]

20240905

[ "SHIFT=80", "PULAY", "PM7" ]

Cyclopentadienyl molybdenum nitrosyl dicarbonyl H=-67.4 HR=PW91D

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17 ]

[ 42, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 6, 6, 7, 8, 8, 8 ]

[ "Mo", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "C", "C", "N", "O", "O", "O" ]

[ 0, 0, 0, 2.5039000511169434, 0, 0, 2.2072999477386475, 0, 1.3869999647140503, 1.5492000579833984, -1.228600025177002, 1.7014000415802002, 1.4393999576568604, -1.9880000352859497, 0.5080000162124634, 2.0215001106262207, -1.230299949645996, -0.5615000128746033, 3.094599962234497, 0.7297999858856201, -0.5182999968528748, 2.4937000274658203, 0.7508999705314636, 2.0947999954223633, 1.263200044631958, -1.5479999780654907, 2.682300090789795, 1.0910999774932861, -2.9999001026153564, 0.43560001254081726, 2.2304999828338623, -1.593500018119812, -1.5460000038146973, -1.2309999465942383, -1.2098000049591064, -0.9993000030517578, 0.044599998742341995, 1.0950000286102295, -1.666100025177002, -1.4733999967575073, 0.9660000205039978, 0.5282999873161316, -1.9571000337600708, -1.9039000272750854, -1.5814000368118286, 0.060600001364946365, 1.7307000160217285, -2.637500047683716, -2.455899953842163, 1.5957000255584717, 0.8115000128746033 ]

[ 1, 13, 1, 1, 12, 1, 1, 6, 1, 1, 14, 1, 2, 6, 1, 2, 7, 1, 2, 3, 2, 3, 4, 1, 3, 8, 1, 4, 5, 2, 4, 9, 1, 5, 6, 1, 5, 10, 1, 6, 11, 1, 12, 15, 1, 13, 16, 1, 14, 17, 1 ]

-282.0016

null

PW91D

kJ/mol

null

-112.373872

kJ/mol

MOPAC_1964/PM7_reference

Cyclopentadienyl trimethyl platinum

1,964

0

3

C[Pt](C1[CH]C=C[CH]1)C.[CH3]

3.1.0

C[Pt](C)C1[CH-]C=C[CH-]1.[CH3-]

2024.03.5

[CH3].C[Pt](C)C1[CH]C=C[CH]1

20240905

[ "UHF", "TRIPLET", "PM7" ]

Cyclopentadienyl trimethyl platinum H=58.8 HR=PS1982

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23 ]

[ 78, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "Pt", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, -1.0607000589370728, 0.13600000739097595, -1.955299973487854, -2.123300075531006, -0.8812999725341797, -2.0560998916625977, -3.2190001010894775, -0.46380001306533813, -1.2892999649047852, -2.912400007247925, 0.7712000012397766, -0.6965000033378601, -1.5549999475479126, 1.1668000221252441, -1.1047999858856201, -0.32499998807907104, 0.23010000586509705, -2.7328999042510986, -2.0413999557495117, -1.7773000001907349, -2.630000114440918, -4.137199878692627, -1.0019999742507935, -1.1670000553131104, -3.5390000343322754, 1.3504999876022339, -0.05590000003576279, -1.2644000053405762, 2.2007999420166016, -1.096500039100647, 1.4610999822616577, 1.2705999612808228, -0.6211000084877014, 0.16820000112056732, 3.2774999141693115, -3.6268999576568604, 1.1898000240325928, -0.6935999989509583, 1.4699000120162964, 2.3606998920440674, 0.6915000081062317, -0.8241000175476074, 1.6477999687194824, 1.99399995803833, 0.17090000212192535, 1.1491999626159668, 1.7890000343322754, -1.5268000364303589, 0.5296000242233276, 2.6166000366210938, -4.3684000968933105, 0.8259000182151794, 3.95740008354187, -3.156599998474121, -0.8608999848365784, 3.278599977493286, -3.3817999362945557, 1.4020999670028687, 0.10509999841451645, 2.1714999675750732, 2.114500045776367, -1.0759999752044678, 1.0546000003814697, 0.6926000118255615, -1.4973000288009644, 2.0002999305725098 ]

[ 1, 2, 1, 1, 12, 1, 1, 14, 1, 2, 7, 1, 2, 3, 1, 2, 6, 1, 3, 8, 1, 3, 4, 1, 4, 9, 1, 4, 5, 2, 5, 6, 1, 5, 10, 1, 6, 11, 1, 12, 17, 1, 12, 15, 1, 12, 16, 1, 13, 18, 1, 13, 20, 1, 13, 19, 1, 14, 22, 1, 14, 23, 1, 14, 21, 1 ]

246.0192

null

PS1982

kJ/mol

null

447.989248

kJ/mol

MOPAC_1965/PM7_reference

Cyclopentadienyl, anion

1,965

-1

1

[CH-]1=CC=C[CH]1

3.1.0

c1cc[cH-]c1

2024.03.5

C1=C[CH]C=C1

20240905

[ "SYMMETRY", "CHARGE=-1", "PM7" ]

Cyclopentadienyl, anion H=21.3 HR=BM1979

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10 ]

[ 6, 6, 6, 6, 6, 1, 1, 1, 1, 1 ]

[ "C", "C", "C", "C", "C", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.4113999605178833, 0, 0, 1.847599983215332, 0, 1.3423999547958374, 0.7056999802589417, 0, 2.171999931335449, -0.43619999289512634, 0, 1.3423999547958374, -0.6234999895095825, 0, -0.8582000136375427, 2.0350000858306885, 0, -0.8582000136375427, 2.8564999103546143, 0, 1.670199990272522, 0.7056999802589417, 0, 3.232800006866455, -1.4450000524520874, 0, 1.670199990272522 ]

[ 1, 6, 1, 1, 2, 2, 1, 5, 1, 2, 7, 1, 2, 3, 1, 3, 8, 1, 3, 4, 2, 4, 5, 1, 4, 9, 1, 5, 10, 1 ]

89.1192

null

BM1979

kJ/mol

null

51.187056

kJ/mol

MOPAC_1966/PM7_reference

Cyclopentadienylberyllium hydride

1,966

0

1

[BeH]C1[CH]C=C[CH]1

3.1.0

[BeH]C1[CH-]C=C[CH-]1

2024.03.5

[BeH]C1[CH]C=C[CH]1

20240905

[ "PM7" ]

Cyclopentadienylberyllium hydride I=9.64 IR=DR1978 D=2.08 DR=BBHM1975

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12 ]

[ 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 4, 1 ]

[ "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "Be", "H" ]

[ 0, 0, 0, 0.9125000238418579, 1.1018999814987183, 0, 2.2414000034332275, 0.5760999917984009, 0.0786999985575676, 0.7649999856948853, -1.2066999673843384, 0.07859999686479568, 2.1501998901367188, -0.8500000238418579, 0.12800000607967377, -1.0637999773025513, 0.06350000202655792, -0.1023000031709671, 0.6517999768257141, 2.1356000900268555, -0.09799999743700027, 3.1433000564575195, 1.152500033378601, 0.05559999868273735, 0.375, -2.2032999992370605, 0.050200000405311584, 2.973599910736084, -1.5341999530792236, 0.1356000006198883, 1.142699956893921, -0.020899999886751175, 1.5784000158309937, 1.0924999713897705, 0.031199999153614044, 2.8603999614715576 ]

[ 1, 6, 1, 1, 2, 1, 1, 4, 1, 1, 11, 1, 2, 7, 1, 2, 3, 1, 3, 8, 1, 3, 5, 2, 4, 9, 1, 4, 5, 1, 5, 10, 1, 11, 12, 1 ]

null

9.64

null

DR1978

eV

null

2.08

BBHM1975

D

56.446344

kJ/mol

MOPAC_1967/PM7_reference

Cyclopentane

1,967

0

1

C1CCCC1

3.1.0

C1CCCC1

2024.03.5

C1CCCC1

20240905

[ "SYMMETRY", "PM7" ]

Cyclopentane H=-18.3 HR=CATCH I=10.5 IR=LLNBS82

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15 ]

[ 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.5414999723434448, 0, 0, 1.996500015258789, 1.470900058746338, 0, -0.45500001311302185, 1.470900058746338, 0, 0.770799994468689, 2.302000045776367, 0.4133000075817108, -0.39820000529289246, -0.5361999869346619, -0.8751000165939331, -0.38690000772476196, -0.5275999903678894, 0.886900007724762, 1.9397000074386597, -0.5361999869346619, -0.8751000165939331, 1.9284000396728516, -0.5275999903678894, 0.886900007724762, 2.344099998474121, 1.7668999433517456, -1.0041999816894531, 2.843899965286255, 1.6335999965667725, 0.6823999881744385, -0.8026000261306763, 1.7668999433517456, -1.0041999816894531, -1.3025000095367432, 1.6335999965667725, 0.6822999715805054, 0.7706999778747559, 3.294300079345703, -0.061500001698732376, 0.7706999778747559, 2.4748001098632812, 1.503000020980835 ]

[ 1, 6, 1, 1, 2, 1, 1, 4, 1, 1, 7, 1, 2, 8, 1, 2, 3, 1, 2, 9, 1, 3, 10, 1, 3, 5, 1, 3, 11, 1, 4, 12, 1, 4, 5, 1, 4, 13, 1, 5, 14, 1, 5, 15, 1 ]

-76.5672

null

CATCH

kJ/mol

10.5

null

LLNBS82

eV

null

-83.479168

kJ/mol

MOPAC_1968/PM7_reference

Cyclopentanecarbonitrile

1,968

0

1

N#CC1CCCC1

3.1.0

N#CC1CCCC1

2024.03.5

C1CCC(C1)C#N

20240905

[ "PM7" ]

Cyclopentanecarbonitrile H=11.7 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16 ]

[ 6, 6, 6, 6, 6, 6, 7, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "C", "C", "C", "C", "C", "C", "N", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.5456000566482544, 0, 0, 1.9532999992370605, 0, 1.4824999570846558, 0.7325000166893005, 0.48399999737739563, 2.290600061416626, -0.39879998564720154, 0.7591000199317932, 1.2860000133514404, -0.5321000218391418, 0.6395999789237976, -1.1826000213623047, -0.9532999992370605, 1.155900001525879, -2.1277999877929688, -0.3732999861240387, -1.0565999746322632, 0.061799999326467514, 1.9381999969482422, 0.8964999914169312, -0.5127999782562256, 1.95169997215271, -0.8682000041007996, -0.5415999889373779, 2.827699899673462, 0.6492999792098999, 1.6520999670028687, 2.2576000690460205, -1.0099999904632568, 1.8056999444961548, 0.9724000096321106, 1.3889000415802002, 2.8726999759674072, 0.4271000027656555, -0.2784999907016754, 3.027100086212158, -0.4918000102043152, 1.8424999713897705, 1.0908000469207764, -1.378100037574768, 0.4284000098705292, 1.6651999950408936 ]

[ 1, 6, 1, 1, 2, 1, 1, 8, 1, 1, 5, 1, 2, 10, 1, 2, 9, 1, 2, 3, 1, 3, 11, 1, 3, 12, 1, 3, 4, 1, 4, 5, 1, 4, 13, 1, 4, 14, 1, 5, 15, 1, 5, 16, 1, 6, 7, 3 ]

48.9528

null

NIST

kJ/mol

null

44.710224

kJ/mol

MOPAC_1969/PM7_reference

Cyclopentanone

1,969

0

1

O=C1CCCC1

3.1.0

O=C1CCCC1

2024.03.5

C1CCC(=O)C1

20240905

[ "PM7" ]

Cyclopentanone H=-46.03 HR=C&P1970

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14 ]

[ 6, 6, 6, 6, 6, 8, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "C", "C", "C", "C", "C", "O", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ -0.0052999998442828655, -0.019999999552965164, -0.061799999326467514, 1.5382000207901, -0.004000000189989805, 0.009700000286102295, 1.9739999771118164, 1.4648000001907349, -0.050200000405311584, -0.4413999915122986, 1.3380999565124512, -0.6244000196456909, 0.7656000256538391, 2.2386999130249023, -0.5188000202178955, 0.7646999955177307, 3.412100076675415, -0.7735000252723694, -0.36399999260902405, -0.8525999784469604, -0.6884999871253967, -0.43689998984336853, -0.18490000069141388, 0.9408000111579895, 1.9697999954223633, -0.574400007724762, -0.8314999938011169, 1.8970999717712402, -0.4964999854564667, 0.9279999732971191, 2.831700086593628, 1.6237000226974487, -0.7283999919891357, 2.3052000999450684, 1.8417999744415283, 0.9362000226974487, -0.7678999900817871, 1.2668999433517456, -1.6790000200271606, -1.3021999597549438, 1.764799952507019, -0.07900000363588333 ]

[ 1, 7, 1, 1, 4, 1, 1, 2, 1, 1, 8, 1, 2, 9, 1, 2, 3, 1, 2, 10, 1, 3, 11, 1, 3, 5, 1, 3, 12, 1, 4, 13, 1, 4, 5, 1, 4, 14, 1, 5, 6, 2 ]

-192.58952

null

C&P1970

kJ/mol

null

-224.367

kJ/mol

MOPAC_1970/PM7_reference

Cyclopentanthiol

1,970

0

1

SC1CCCC1

3.1.0

SC1CCCC1

2024.03.5

C1CCC(C1)S

20240905

[ "PM7" ]

Cyclopentanthiol H=-11.4 HR=MS1962

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16 ]

[ 6, 6, 6, 6, 6, 16, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "C", "C", "C", "C", "C", "S", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ -0.01600000075995922, -0.026000000536441803, 0.0015999999595806003, 1.5111000537872314, -0.009200000204145908, 0.14030000567436218, 1.9780000448226929, 1.3659000396728516, -0.3727000057697296, -0.4399999976158142, 1.4419000148773193, 0.12890000641345978, 0.7315000295639038, 2.2718000411987305, -0.42579999566078186, -0.5569999814033508, -0.7663000226020813, -1.5989999771118164, 0.052000001072883606, 0.05999999865889549, -2.457900047302246, -0.4918000102043152, -0.6599000096321106, 0.7803000211715698, 2.007200002670288, -0.8366000056266785, -0.3917999863624573, 1.7924000024795532, -0.13760000467300415, 1.2024999856948853, 2.4460999965667725, 1.2798000574111938, -1.3664000034332275, 2.7495999336242676, 1.7892999649047852, 0.289900004863739, -1.3898999691009521, 1.6717000007629395, -0.3806000053882599, -0.6133000254631042, 1.6878000497817993, 1.1938999891281128, 0.5303999781608582, 2.6029999256134033, -1.4577000141143799, 0.8783000111579895, 3.191699981689453, 0.1623000055551529 ]

[ 1, 6, 1, 1, 4, 1, 1, 2, 1, 1, 8, 1, 2, 9, 1, 2, 3, 1, 2, 10, 1, 3, 11, 1, 3, 5, 1, 3, 12, 1, 4, 5, 1, 4, 13, 1, 4, 14, 1, 5, 15, 1, 5, 16, 1, 6, 7, 1 ]

-47.6976

null

MS1962

kJ/mol

null

-68.3038

kJ/mol

MOPAC_1971/PM7_reference

Cyclopentene

1,971

0

1

C1CC=CC1

3.1.0

C1=CCCC1

2024.03.5

C1CC=CC1

20240905

[ "PM7" ]

Cyclopentene I=9.18 IR=LLNBS82 D=0.20 H=8.3 HR=CATCH DR=NLM1967

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13 ]

[ 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.5513999462127686, 0, 0, 1.9779000282287598, 0, 1.4916000366210938, 0.6851999759674072, -0.0034000000450760126, 2.2597999572753906, -0.3831999897956848, -0.0034000000450760126, 1.4537999629974365, -0.4041000008583069, 0.8848999738693237, -0.5199999809265137, -0.4043000042438507, -0.882099986076355, -0.5246000289916992, 1.9464999437332153, 0.8823000192642212, -0.5236999988555908, 1.9465999603271484, -0.8823000192642212, -0.5236999988555908, 2.588399887084961, 0.8852999806404114, 1.7376999855041504, 2.5927000045776367, -0.8826000094413757, 1.7366000413894653, 0.6978999972343445, -0.0052999998442828655, 3.3334999084472656, -1.4189000129699707, -0.005400000140070915, 1.7374000549316406 ]

[ 1, 7, 1, 1, 6, 1, 1, 2, 1, 1, 5, 1, 2, 9, 1, 2, 8, 1, 2, 3, 1, 3, 11, 1, 3, 10, 1, 3, 4, 1, 4, 5, 2, 4, 12, 1, 5, 13, 1 ]

34.7272

null

CATCH

kJ/mol

9.18

null

LLNBS82

eV

null

0.2

NLM1967

D

22.493184

kJ/mol

MOPAC_1972/PM7_reference

Cyclopentyl, cation

1,972

1

C1C[CH]C[CH2+]1

3.1.0

[CH-]1CCCC1

2024.03.5

C1CC[CH]C1

20240905

[ "CHARGE=1", "PM7" ]

Cyclopentyl, cation H=188 HR=HSW1982

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14 ]

[ 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.5432000160217285, 0, 0, 1.9776999950408936, 0, 1.479099988937378, -0.4341000020503998, 0.001500000013038516, 1.4788999557495117, 0.7717000246047974, 0.0005000000237487257, 2.2734999656677246, -0.4025000035762787, 0.8776000142097473, -0.5429999828338623, -0.4025999903678894, -0.878600001335144, -0.5412999987602234, 1.9456000328063965, 0.8781999945640564, -0.5419999957084656, 1.9457999467849731, -0.878000020980835, -0.5422999858856201, 2.6700000762939453, 0.858299970626831, 1.7194000482559204, 2.6696999073028564, -0.8585000038146973, 1.7196999788284302, -1.124899983406067, 0.8611000180244446, 1.7188999652862549, -1.1277999877929688, -0.8554999828338623, 1.7201000452041626, 0.7721999883651733, 0.0005000000237487257, 3.3729000091552734 ]

[ 1, 6, 1, 1, 7, 1, 1, 2, 1, 1, 4, 1, 2, 9, 1, 2, 8, 1, 2, 3, 1, 3, 10, 1, 3, 11, 1, 3, 5, 1, 4, 12, 1, 4, 13, 1, 4, 5, 1, 5, 14, 1 ]

786.592

null

HSW1982

kJ/mol

null

784.315904

kJ/mol

MOPAC_1973/PM7_reference

Cyclopentylamine

1,973

0

1

NC1CCCC1

3.1.0

NC1CCCC1

2024.03.5

C1CCC(C1)N

20240905

[ "PM7" ]

Cyclopentylamine H=-13.11 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17 ]

[ 7, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "N", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0.02879999950528145, 0.028200000524520874, -0.08720000088214874, 1.3008999824523926, 0.5328999757766724, 0.47440001368522644, 2.2679998874664307, -0.6421999931335449, 0.7477999925613403, 3.1070001125335693, -0.21070000529289246, 1.961300015449524, 2.345400094985962, 0.9366999864578247, 2.6577999591827393, 1.0535000562667847, 1.1735999584197998, 1.8595000505447388, -0.6462000012397766, 0.7620000243186951, -0.21539999544620514, 0.163100004196167, -0.45500001311302185, -0.9585999846458435, 1.789199948310852, 1.2747000455856323, -0.20389999449253082, 2.8914999961853027, -0.8726000189781189, -0.12630000710487366, 1.6917999982833862, -1.5579999685287476, 0.9765999913215637, 4.109000205993652, 0.12349999696016312, 1.6468000411987305, 3.266400098800659, -1.0562000274658203, 2.648900032043457, 2.961699962615967, 1.8502999544143677, 2.686300039291382, 2.1196000576019287, 0.6850000023841858, 3.7060999870300293, 0.8052999973297119, 2.240499973297119, 1.7806999683380127, 0.19269999861717224, 0.6825000047683716, 2.351300001144409 ]

[ 1, 8, 1, 1, 7, 1, 1, 2, 1, 2, 9, 1, 2, 3, 1, 2, 6, 1, 3, 10, 1, 3, 11, 1, 3, 4, 1, 4, 12, 1, 4, 13, 1, 4, 5, 1, 5, 6, 1, 5, 14, 1, 5, 15, 1, 6, 16, 1, 6, 17, 1 ]

-54.85224

null

NIST

kJ/mol

null

-53.605408

kJ/mol

MOPAC_1974/PM7_reference

Cyclopropane

1,974

0

1

C1CC1

3.1.0

C1CC1

2024.03.5

C1CC1

20240905

[ "SYMMETRY", "PM7" ]

Cyclopropane HR=C&P1970 I=11.0 H=12.73,0.14 IR=TBBB1970 S=56.76 CP=13.29

[ 1, 2, 3, 4, 5, 6, 7, 8, 9 ]

[ 6, 6, 6, 1, 1, 1, 1, 1, 1 ]

[ "C", "C", "C", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.51010000705719, 0, 0, 0.7549999952316284, 0, -1.307800054550171, -0.5386999845504761, 0.8901000022888184, 0.3109999895095825, -0.5386999845504761, -0.8901000022888184, 0.3109000027179718, 2.048799991607666, -0.8901000022888184, 0.3109999895095825, 2.048799991607666, 0.8901000022888184, 0.3109000027179718, 0.7551000118255615, 0.8901000022888184, -1.929800033569336, 0.7551000118255615, -0.8901000022888184, -1.929800033569336 ]

[ 1, 3, 1, 1, 2, 1, 1, 5, 1, 1, 4, 1, 2, 3, 1, 2, 7, 1, 2, 6, 1, 3, 8, 1, 3, 9, 1 ]

53.26232

0.5857600000000001

C&P1970

kJ/mol

11

null

TBBB1970

eV

237.48384

J/mol/K

55.60536

J/mol/K

null

50.283312

kJ/mol

MOPAC_1975/PM7_reference

Cyclopropene

1,975

0

1

C1=CC1

3.1.0

C1=CC1

2024.03.5

C1C=C1

20240905

[ "SYMMETRY", "PM7" ]

Cyclopropene HR=C&P1970 H=66.2,0.6 I=9.86 D=0.45 IR=BH1970 DR=NLM1967

[ 1, 2, 3, 4, 5, 6, 7 ]

[ 6, 6, 6, 1, 1, 1, 1 ]

[ "C", "C", "C", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.5023000240325928, 0, 0, 0.5723000168800354, 0, 1.1799999475479126, 0.5627999901771545, 0, 2.2218000888824463, -0.8241000175476074, 0, -0.6373999714851379, 2.059000015258789, 0.8924999833106995, -0.2694000005722046, 2.0592000484466553, -0.892300009727478, -0.2694999873638153 ]

[ 1, 5, 1, 1, 2, 1, 1, 3, 2, 2, 7, 1, 2, 6, 1, 2, 3, 1, 3, 4, 1 ]

276.9808

2.5104

C&P1970

kJ/mol

9.86

null

BH1970

eV

null

0.45

NLM1967

D

264.458088

kJ/mol

MOPAC_1976/PM7_reference

Cyclopropenyl, cation

1,976

1

[CH]1C=[CH+]1

3.1.0

C1=C[CH-]1

2024.03.5

C1=C[CH]1

20240905

[ "CHARGE=1", "PM7" ]

Cyclopropenyl, cation H=257 HR=HHKS1986

[ 1, 2, 3, 4, 5, 6 ]

[ 6, 6, 6, 1, 1, 1 ]

[ "C", "C", "C", "H", "H", "H" ]

[ 0, 0, 0, 1.3882999420166016, 0, 0, 0.6944000124931335, 0, -1.2022000551223755, -0.9315000176429749, 0, 0.5375000238418579, 2.3192999362945557, 0, 0.5382999777793884, 0.694100022315979, 0, -2.2776999473571777 ]

[ 1, 3, 1, 1, 2, 2, 1, 4, 1, 2, 3, 1, 2, 5, 1, 3, 6, 1 ]

1,075.288

null

HHKS1986

kJ/mol

null

1,134.746824

kJ/mol

MOPAC_1977/PM7_reference

Cyclopropyl benzene

1,977

0

1

C1CC1c1ccccc1

3.1.0

c1ccc(C2CC2)cc1

2024.03.5

C1CC1C2=CC=CC=C2

20240905

[ "PM7" ]

Cyclopropyl benzene H=36.02 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19 ]

[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.3966000080108643, 0, 0, 2.0920000076293945, 0, 1.2067999839782715, 1.3961999416351318, 0.0010000000474974513, 2.4147000312805176, 0.002300000051036477, 0.004000000189989805, 2.41510009765625, -0.6965000033378601, 0.004999999888241291, 1.2103999853134155, -0.7401999831199646, 0.023800000548362732, -1.2807999849319458, -0.4763000011444092, -1.0363999605178833, -2.3313000202178955, -1.7819000482559204, -1.0367000102996826, -1.57669997215271, 1.9372999668121338, -0.0008999999845400453, -0.944100022315979, 3.1802000999450684, -0.00039999998989515007, 1.2058000564575195, 1.9407000541687012, 0, 3.3561999797821045, -0.5418000221252441, 0.00559999980032444, 3.357599973678589, -1.784500002861023, 0.008200000040233135, 1.208299994468689, -0.9370999932289124, 1.0508999824523926, -1.621000051498413, 0.2563000023365021, -1.815000057220459, -2.1333999633789062, -0.45570001006126404, -0.7599999904632568, -3.3808999061584473, -2.7018001079559326, -0.7605000138282776, -2.08270001411438, -1.9757000207901, -1.815500020980835, -0.8432999849319458 ]

[ 1, 7, 1, 1, 2, 2, 1, 6, 1, 2, 10, 1, 2, 3, 1, 3, 11, 1, 3, 4, 2, 4, 5, 1, 4, 12, 1, 5, 6, 2, 5, 13, 1, 6, 14, 1, 7, 8, 1, 7, 15, 1, 7, 9, 1, 8, 17, 1, 8, 16, 1, 8, 9, 1, 9, 18, 1, 9, 19, 1 ]

150.70768

null

NIST

kJ/mol

null

156.937656

kJ/mol

MOPAC_1978/PM7_reference

Cyclopropyl, cation

1,978

1

[CH2+]1C[CH]1

3.1.0

[CH-]1CC1

2024.03.5

C1C[CH]1

20240905

[ "CHARGE=1", "PM7" ]

Cyclopropyl, cation H=235 HR=HHKS1986

[ 1, 2, 3, 4, 5, 6, 7, 8 ]

[ 6, 6, 6, 1, 1, 1, 1, 1 ]

[ "C", "C", "C", "H", "H", "H", "H", "H" ]

[ 1.660099983215332, 0, 0, 0.24860000610351562, 0.4871000051498413, -0.34529998898506165, 0.49320000410079956, -0.7820000052452087, 0.26510000228881836, 2.278599977493286, 0.477400004863739, 0.7914000153541565, 2.409899950027466, -0.2531000077724457, -0.7814000248908997, -0.09780000150203705, 0.6128000020980835, -1.3945000171661377, -0.23119999468326569, 1.342900037765503, 0.17829999327659607, 0.08320000022649765, -1.6985000371932983, 0.656499981880188 ]

[ 1, 5, 1, 1, 2, 1, 1, 3, 1, 1, 4, 1, 2, 6, 1, 2, 7, 1, 2, 3, 1, 3, 8, 1 ]

983.24

null

HHKS1986

kJ/mol

null

1,059.962008

kJ/mol

MOPAC_1979/PM7_reference

Cyclopropylamine

1,979

0

1

NC1CC1

3.1.0

NC1CC1

2024.03.5

C1CC1N

20240905

[ "PM7" ]

Cyclopropylamine H=18.42 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11 ]

[ 6, 6, 6, 7, 1, 1, 1, 1, 1, 1, 1 ]

[ "C", "C", "C", "N", "H", "H", "H", "H", "H", "H", "H" ]

[ 0.00019999999494757503, 0.009200000204145908, 0.009200000204145908, 1.5054999589920044, 0.15399999916553497, 0.10530000180006027, 0.6492000222206116, 1.3898999691009521, -0.03970000147819519, -0.7383999824523926, -0.4490000009536743, 1.1646000146865845, -0.4320000112056732, -0.40380001068115234, -0.9147999882698059, 2.1263999938964844, -0.1746000051498413, -0.7229999899864197, 2.014899969100952, -0.04500000178813934, 1.0439000129699707, 0.6561999917030334, 1.948099970817566, -0.9692999720573425, 0.5454999804496765, 2.0706000328063965, 0.7972000241279602, -0.319599986076355, -0.18240000307559967, 2.0399999618530273, -1.7007999420166016, -0.148499995470047, 1.1470999717712402 ]

[ 1, 5, 1, 1, 3, 1, 1, 2, 1, 1, 4, 1, 2, 6, 1, 2, 3, 1, 2, 7, 1, 3, 8, 1, 3, 9, 1, 4, 11, 1, 4, 10, 1 ]

77.06928

null

NIST

kJ/mol

null

75.64672

kJ/mol

MOPAC_1980/PM7_reference

Cyclotetradecane

1,980

0

1

C1CCCCCCCCCCCCC1

3.1.0

C1CCCCCCCCCCCCC1

2024.03.5

C1CCCCCCCCCCCCC1

20240905

[ "INT", "PM7" ]

Cyclotetradecane H=-57.18 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42 ]

[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.5358999967575073, 0, 0, 2.1075000762939453, 0, 1.4230999946594238, 3.623699903488159, 0.260699987411499, 1.4384000301361084, 3.9776999950408936, 1.757699966430664, 1.4385000467300415, 4.032199859619141, 2.3378000259399414, 0.020099999383091927, 4.11870002746582, 3.8710999488830566, 0.03180000185966492, 3.57450008392334, 4.460000038146973, -1.2798000574111938, 2.038300037384033, 4.465400218963623, -1.2817000150680542, 1.4687000513076782, 4.4618000984191895, -2.7053000926971436, -0.0471000000834465, 4.198800086975098, -2.7221999168395996, -0.39910000562667847, 2.7012999057769775, -2.7193000316619873, -0.45570001006126404, 2.1240999698638916, -1.2999000549316406, -0.5491999983787537, 0.5910000205039978, -1.3085999488830566, -0.37529999017715454, -1.0298999547958374, 0.1387999951839447, -0.3889999985694885, 0.5759999752044678, 0.8597999811172485, 1.9075000286102295, 0.892300009727478, -0.5468999743461609, 1.9158999919891357, -0.869700014591217, -0.5648999810218811, 1.892199993133545, -0.9717000126838684, 1.905400037765503, 1.5913000106811523, 0.7598000168800354, 2.0392000675201416, 4.105899810791016, -0.24560000002384186, 0.5827000141143799, 4.057799816131592, -0.21050000190734863, 2.3413000106811523, 3.242300033569336, 2.315000057220459, 2.0488998889923096, 4.953700065612793, 1.909500002861023, 1.9362000226974487, 3.129499912261963, 2.0192999839782715, -0.5432999730110168, 4.888299942016602, 1.913599967956543, -0.5342000126838684, 5.166399955749512, 4.187300205230713, 0.1842000037431717, 3.5560998916625977, 4.286499977111816, 0.8881000280380249, 3.9614999294281006, 3.8798999786376953, -2.1379001140594482, 3.953900098800659, 5.487800121307373, -1.4219000339508057, 1.6627000570297241, 3.57669997215271, -0.7315000295639038, 1.6615999937057495, 5.338900089263916, -0.7208999991416931, 1.986899971961975, 3.701900005340576, -3.3197999000549316, 1.6827000379562378, 5.433000087738037, -3.189199924468994, -0.5310999751091003, 4.706200122833252, -1.8681999444961548, -0.4803999960422516, 4.667500019073486, -3.626699924468994, 0.3379000127315521, 2.143699884414673, -3.327500104904175, -1.3741999864578247, 2.547600030899048, -3.218100070953369, -1.3100999593734741, 2.5525999069213867, -0.7462999820709229, 0.4478999972343445, 2.4400999546051025, -0.7366999983787537, -1.5994000434875488, 0.27970001101493835, -1.4541000127792358, 0.006099999882280827, 0.1720000058412552, -2.1679000854492188 ]

[ 1, 14, 1, 1, 2, 1, 1, 15, 1, 1, 16, 1, 2, 18, 1, 2, 17, 1, 2, 3, 1, 3, 4, 1, 3, 19, 1, 3, 20, 1, 4, 21, 1, 4, 5, 1, 4, 22, 1, 5, 6, 1, 5, 24, 1, 5, 23, 1, 6, 25, 1, 6, 26, 1, 6, 7, 1, 7, 8, 1, 7, 27, 1, 7, 28, 1, 8, 29, 1, 8, 30, 1, 8, 9, 1, 9, 10, 1, 9, 31, 1, 9, 32, 1, 10, 33, 1, 10, 34, 1, 10, 11, 1, 11, 36, 1, 11, 12, 1, 11, 35, 1, 12, 37, 1, 12, 38, 1, 12, 13, 1, 13, 14, 1, 13, 39, 1, 13, 40, 1, 14, 42, 1, 14, 41, 1 ]

-239.24112

null

NIST

kJ/mol

null

-272.223592

kJ/mol

MOPAC_1981/PM7_reference

Cycloundecanone

1,981

0

1

O=C1CCCCCCCCCC1

3.1.0

O=C1CCCCCCCCCC1

2024.03.5

C1CCCCCC(=O)CCCC1

20240905

[ "PM7" ]

Cycloundecanone H=-76.96 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32 ]

[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "O", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ -0.03220000118017197, 0.10970000177621841, 0.006599999964237213, 1.4948999881744385, 0.05739999935030937, -0.16329999268054962, 2.1714999675750732, 1.4342000484466553, -0.08869999647140503, 1.7294000387191772, 2.414099931716919, -1.1848000288009644, 2.0659000873565674, 1.9081000089645386, -2.5931999683380127, 1.2609000205993652, 2.6470999717712402, -3.6747000217437744, 0.9397000074386597, 1.7360999584197998, -4.870699882507324, -0.4178999960422516, 1.0225000381469727, -4.758200168609619, -0.46459999680519104, -0.06360000371932983, -3.6733999252319336, -1.0358999967575073, 0.4681999981403351, -2.3513998985290527, -0.6929000020027161, -0.47279998660087585, -1.2237000465393066, -0.9315000176429749, -1.652500033378601, -1.2961000204086304, -0.3353999853134155, -0.47690001130104065, 0.8980000019073486, -0.3790999948978424, 1.1396000385284424, 0.20010000467300415, 1.7626999616622925, -0.43880000710487366, -1.117799997329712, 1.926800012588501, -0.5960999727249146, 0.6215000152587891, 3.2692999839782715, 1.2960000038146973, -0.14350000023841858, 1.976099967956543, 1.8863999843597412, 0.902899980545044, 2.2121999263763428, 3.3959999084472656, -1.0185999870300293, 0.6434000134468079, 2.603300094604492, -1.0937000513076782, 3.1480000019073486, 2.0143001079559326, -2.786900043487549, 1.8638999462127686, 0.8208000063896179, -2.656399965286255, 1.830199956893921, 3.5306999683380127, -4.018099784851074, 0.3231000006198883, 3.0569000244140625, -3.2576000690460205, 0.9401000142097473, 2.344099998474121, -5.7972002029418945, 1.7457000017166138, 0.9922000169754028, -5.010799884796143, -0.6517000198364258, 0.5584999918937683, -5.737800121307373, -1.2174999713897705, 1.7668999433517456, -4.5904998779296875, -1.080199956893921, -0.9204000234603882, -4.014800071716309, 0.5462999939918518, -0.48500001430511475, -3.5137999057769775, -2.138000011444092, 0.5623000264167786, -2.424799919128418, -0.6557000279426575, 1.4883999824523926, -2.1547000408172607 ]

[ 1, 11, 1, 1, 2, 1, 1, 14, 1, 1, 13, 1, 2, 15, 1, 2, 3, 1, 2, 16, 1, 3, 4, 1, 3, 17, 1, 3, 18, 1, 4, 5, 1, 4, 20, 1, 4, 19, 1, 5, 6, 1, 5, 21, 1, 5, 22, 1, 6, 7, 1, 6, 23, 1, 6, 24, 1, 7, 25, 1, 7, 26, 1, 7, 8, 1, 8, 27, 1, 8, 28, 1, 8, 9, 1, 9, 29, 1, 9, 30, 1, 9, 10, 1, 10, 31, 1, 10, 32, 1, 10, 11, 1, 11, 12, 2 ]

-322.00064

null

NIST

kJ/mol

null

-331.381168

kJ/mol

MOPAC_1982/PM7_reference

CYS-CYS

1,982

0

1

SCC(C(=O)NC(C(=O)O)CS)N

3.1.0

NC(CS)C(=O)NC(CS)C(=O)O

2024.03.5

C(C(C(=O)NC(CS)C(=O)O)N)S

20240905

[ "PM7" ]

CYS-CYS HR=PW91D H=-122.3

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25 ]

[ 6, 6, 6, 7, 8, 16, 1, 1, 1, 1, 1, 6, 6, 6, 7, 8, 16, 1, 1, 1, 1, 1, 1, 8, 1 ]

[ "C", "C", "C", "N", "O", "S", "H", "H", "H", "H", "H", "C", "C", "C", "N", "O", "S", "H", "H", "H", "H", "H", "H", "O", "H" ]

[ 0.11110000312328339, 0.22759999334812164, -0.10490000247955322, 1.6395000219345093, 0.05609999969601631, 0.04879999905824661, -0.4214000105857849, 0.8040000200271606, 1.2115000486373901, -0.45100000500679016, -1.0776000022888184, -0.491100013256073, 2.2695999145507812, 0.6128000020980835, 0.9214000105857849, -2.202199935913086, 1.2008999586105347, 1.0317000150680542, -0.04809999838471413, 0.9555000066757202, -0.951200008392334, 0.14990000426769257, 1.7193000316619873, 1.4811999797821045, -0.25699999928474426, 0.10019999742507935, 2.0473999977111816, -1.326799988746643, -0.9857000112533569, -0.9850999712944031, -2.4865000247955322, 1.520900011062622, 2.3013999462127686, 3.6874001026153564, -0.9685999751091003, -0.8460000157356262, 4.230199813842773, -0.8141999840736389, -2.2653000354766846, 3.9574999809265137, -2.375999927520752, -0.30079999566078186, 2.2523000240325928, -0.7027999758720398, -0.9283000230789185, 4.917900085449219, 0.05640000104904175, -2.7149999141693115, 5.74399995803833, -2.7592999935150146, -0.271699994802475, 4.177299976348877, -0.18230000138282776, -0.18850000202655792, 3.396199941635132, -3.1384999752044678, -0.8745999932289124, 3.591200113296509, -2.449399948120117, 0.7454000115394592, 1.6924999952316284, -1.3250000476837158, -1.5096999406814575, 5.909999847412109, -3.161400079727173, -1.5384000539779663, -0.5896000266075134, -1.686900019645691, 0.3010999858379364, 3.8060998916625977, -1.8493000268936157, -3.0404999256134033, 4.078700065612793, -1.7757999897003174, -3.987799882888794 ]

[ 1, 7, 1, 1, 4, 1, 1, 2, 1, 1, 3, 1, 2, 15, 1, 2, 5, 2, 3, 6, 1, 3, 8, 1, 3, 9, 1, 4, 10, 1, 4, 23, 1, 6, 11, 1, 12, 13, 1, 12, 15, 1, 12, 14, 1, 12, 18, 1, 13, 24, 1, 13, 16, 2, 14, 19, 1, 14, 17, 1, 14, 20, 1, 15, 21, 1, 17, 22, 1, 24, 25, 1 ]

-511.7032

null

PW91D

kJ/mol

null

-554.597568

kJ/mol

MOPAC_1983/PM7_reference

Cysteine

1,983

0

1

NC(C(=O)O)CS

3.1.0

NC(CS)C(=O)O

2024.03.5

C(C(C(=O)O)N)S

20240905

[ "PM7" ]

Cysteine HR=PW91D H=-86.1

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14 ]

[ 1, 7, 6, 6, 8, 6, 16, 1, 1, 1, 1, 8, 1, 1 ]

[ "H", "N", "C", "C", "O", "C", "S", "H", "H", "H", "H", "O", "H", "H" ]

[ 0, 0, 0, 1.0082999467849731, 0, 0, 1.5741000175476074, 0, 1.3521000146865845, 3.077699899673462, 0.2272000014781952, 1.1995999813079834, 3.744499921798706, 1.1167000532150269, 1.6466000080108643, 1.3911999464035034, -1.2956000566482544, 2.162100076675415, -0.38609999418258667, -1.5234999656677246, 2.554500102996826, 1.3494999408721924, -0.7670000195503235, -0.5604000091552734, 1.969099998474121, -1.247499942779541, 3.1054000854492188, 1.7864999771118164, -2.162100076675415, 1.5990999937057495, 1.1497999429702759, 0.8877999782562256, 1.9076999425888062, 3.631500005722046, -0.7897999882698059, 0.48980000615119934, 4.603700160980225, -0.6872000098228455, 0.337799996137619, -0.39730000495910645, -2.844599962234497, 2.7732999324798584 ]

[ 1, 2, 1, 2, 8, 1, 2, 3, 1, 3, 4, 1, 3, 11, 1, 3, 6, 1, 4, 12, 1, 4, 5, 2, 6, 10, 1, 6, 7, 1, 6, 9, 1, 7, 14, 1, 12, 13, 1 ]

-360.2424

null

PW91D

kJ/mol

null

-373.06636

kJ/mol

MOPAC_1984/PM7_reference

Decaborane(14)

1,984

0

1

[BH][BH]1[BH2][BH]1B.[BH][BH]1[BH2][BH]1B

3.1.0

null

2024.03.5

B[BH]1[BH2][BH]1[BH].B[BH]1[BH2][BH]1[BH]

20240905

[ "PM7" ]

Decaborane(14) H=7.1 HR=GPH1969 I=9.88 IR=LLNBS82 D=3.34 DR=MCC1974

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24 ]

[ 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "B", "B", "B", "B", "B", "B", "B", "B", "B", "B", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.8595000505447388, 0, 0, 0.9280999898910522, 0, 1.5180000066757202, 0.9314000010490417, -0.7275000214576721, -1.3320000171661377, 0.9291999936103821, -1.5963000059127808, 2.2634999752044678, 0.9309999942779541, -2.4863998889923096, -1.2193000316619873, -0.48969998955726624, -1.126099944114685, 1.2699999809265137, 2.3477001190185547, -1.1258000135421753, 1.2698999643325806, -0.4880000054836273, -1.5966999530792236, -0.5733000040054321, 2.349299907684326, -1.5967999696731567, -0.5734999775886536, -0.23690000176429749, -2.3094000816345215, 1.9459999799728394, 2.0941998958587646, -2.309999942779541, 1.9452999830245972, -0.23420000076293945, -2.9595999717712402, -0.5982999801635742, 2.0961999893188477, -2.9591000080108643, -0.5964999794960022, 0.9315999746322632, -1.6913000345230103, 3.4790000915527344, 0.928600013256073, -3.1531999111175537, -2.2400999069213867, -1.6015000343322754, -0.8586000204086304, 1.7055000066757202, 3.4581000804901123, -0.8572999835014343, 1.7080999612808228, -1.5983999967575073, -1.5713000297546387, -1.0865999460220337, 3.4607999324798584, -1.5703999996185303, -1.0842000246047974, 2.5613999366760254, 0.9695000052452087, -0.24719999730587006, -0.7016000151634216, 0.9693999886512756, -0.2484000027179718, 0.9293000102043152, -0.18320000171661377, -2.4238998889923096, 0.9291999936103821, 1.0012999773025513, 2.215399980545044 ]

[ 1, 9, 1, 1, 22, 1, 1, 7, 1, 1, 3, 1, 2, 4, 1, 2, 10, 1, 2, 21, 1, 2, 8, 1, 3, 7, 1, 3, 24, 1, 3, 5, 1, 4, 23, 1, 4, 6, 1, 4, 10, 1, 5, 15, 1, 6, 16, 1, 7, 17, 1, 7, 11, 1, 8, 18, 1, 8, 12, 1, 9, 19, 1, 9, 13, 1, 10, 20, 1, 10, 14, 1 ]

29.7064

null

GPH1969

kJ/mol

9.88

null

LLNBS82

eV

null

3.34

MCC1974

D

22.735856

kJ/mol

MOPAC_1985/PM7_reference

Decafluorocyclohexene

1,985

0

1

FC1=C(F)C(F)(F)C(C(C1(F)F)(F)F)(F)F

3.1.0

FC1=C(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F

2024.03.5

C1(=C(C(C(C(C1(F)F)(F)F)(F)F)(F)F)F)F

20240905

[ "PM7" ]

Decafluorocyclohexene H=-461.9 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16 ]

[ 6, 6, 6, 6, 6, 6, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9 ]

[ "C", "C", "C", "C", "C", "C", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F" ]

[ 0, 0, 0, 1.51010000705719, 0, 0, 2.2679998874664307, 0, 1.1051000356674194, 1.7273000478744507, 0.051899999380111694, 2.514400005340576, 0.1906999945640564, -0.2696000039577484, 2.5722999572753906, -0.5867999792098999, 0.41110000014305115, 1.3976999521255493, -0.4837000072002411, 0.8051000237464905, -0.947700023651123, -0.4684999883174896, -1.2070000171661377, -0.33329999446868896, 2.0501999855041504, -0.021900000050663948, -1.1996999979019165, 3.581700086593628, -0.024900000542402267, 1.0331000089645386, 2.392199993133545, -0.7803000211715698, 3.3180999755859375, 1.9421000480651855, 1.2577999830245972, 3.0508999824523926, 0.006800000090152025, -1.5895999670028687, 2.524199962615967, -0.3188999891281128, 0.09740000218153, 3.744999885559082, -1.8834999799728394, 0.1216999962925911, 1.4631999731063843, -0.5315999984741211, 1.7367000579833984, 1.5343999862670898 ]

[ 1, 7, 1, 1, 8, 1, 1, 2, 1, 1, 6, 1, 2, 9, 1, 2, 3, 2, 3, 10, 1, 3, 4, 1, 4, 5, 1, 4, 12, 1, 4, 11, 1, 5, 6, 1, 5, 13, 1, 5, 14, 1, 6, 15, 1, 6, 16, 1 ]

-1,932.5896

null

NIST

kJ/mol

null

-1,940.095696

kJ/mol

MOPAC_1986/PM7_reference

Decahydro trans-quinoline

1,986

0

1

C1CCC2C(C1)NCCC2

3.1.0

C1CCC2NCCCC2C1

2024.03.5

C1CCC2C(C1)CCCN2

20240905

[ "PM7" ]

Decahydro trans-quinoline H=-26.99 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27 ]

[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 7, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "N", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ -0.0031999999191612005, -0.013399999588727951, 0, 0.27149999141693115, 1.3353999853134155, -0.7203999757766724, 1.6384999752044678, 1.8956999778747559, -0.28200000524520874, 2.743299961090088, 0.8881000280380249, -0.6159999966621399, 2.4723000526428223, -0.46309998631477356, 0.059300001710653305, 1.1025999784469604, -1.0159000158309937, -0.35690000653266907, -1.3819999694824219, -0.5453000068664551, -0.42010000348091125, -2.46560001373291, 0.4997999966144562, -0.12729999423027039, -2.1106998920440674, 1.8371000289916992, -0.8083999752998352, -0.7746000289916992, 2.344399929046631, -0.43549999594688416, 0.0012000000569969416, 0.15639999508857727, 1.1008000373840332, 0.2775000035762787, 1.1684999465942383, -1.827299952507019, 1.6368999481201172, 2.1215999126434326, 0.7986000180244446, 1.8223999738693237, 2.859600067138672, -0.7940999865531921, 3.724600076675415, 1.2824000120162964, -0.2937999963760376, 2.813800096511841, 0.7551000118255615, -1.7117999792099, 2.5130999088287354, -0.3499000072479248, 1.1585999727249146, 3.267400026321411, -1.184499979019165, -0.20419999957084656, 0.9154999852180481, -1.9833999872207642, 0.14339999854564667, 1.0921000242233276, -1.2266000509262085, -1.442199945449829, -1.6058000326156616, -1.4864000082015991, 0.11330000311136246, -1.3801000118255615, -0.7978000044822693, -1.4967000484466553, -2.5697999000549316, 0.644599974155426, 0.9625999927520752, -3.447999954223633, 0.14339999854564667, -0.48330000042915344, -2.861599922180176, 2.614500045776367, -0.5541999936103821, -2.1357998847961426, 1.7217999696731567, -1.9141000509262085, -0.7547000050544739, 2.6198999881744385, 0.544700026512146 ]

[ 1, 2, 1, 1, 7, 1, 1, 6, 1, 1, 11, 1, 2, 12, 1, 2, 10, 1, 2, 3, 1, 3, 14, 1, 3, 4, 1, 3, 13, 1, 4, 16, 1, 4, 15, 1, 4, 5, 1, 5, 6, 1, 5, 18, 1, 5, 17, 1, 6, 20, 1, 6, 19, 1, 7, 22, 1, 7, 8, 1, 7, 21, 1, 8, 9, 1, 8, 24, 1, 8, 23, 1, 9, 26, 1, 9, 25, 1, 9, 10, 1, 10, 27, 1 ]

-112.92616

null

NIST

kJ/mol

null

-114.47424

kJ/mol

MOPAC_1987/PM7_reference

Decanol

1,987

0

1

CCCCCCCCCCO

3.1.0

CCCCCCCCCCO

2024.03.5

CCCCCCCCCCO

20240905

[ "PM7" ]

Decanol H=-94.46 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33 ]

[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "O", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.529099941253662, 0, 0, 2.0752999782562256, 0, 1.433899998664856, 3.6092000007629395, 0.00139999995008111, 1.4322999715805054, 4.1519999504089355, 0.0010999999940395355, 2.867000102996826, 5.685999870300293, 0.003000000026077032, 2.8664000034332275, 6.22730016708374, 0.0019000000320374966, 4.301599979400635, 7.761600017547607, 0.004699999932199717, 4.302199840545654, 8.296899795532227, 0.0015999999595806003, 5.736000061035156, 9.82759952545166, 0.00559999980032444, 5.737199783325195, 10.182499885559082, -0.000699999975040555, 7.114099979400635, -0.40049999952316284, -0.8828999996185303, 0.5103999972343445, -0.400299996137619, 0.8845999836921692, 0.5074999928474426, -0.39660000801086426, -0.001500000013038516, -1.0211999416351318, 1.9068000316619873, -0.882099986076355, -0.5503000020980835, 1.9063999652862549, 0.8830999732017517, -0.5491999983787537, 1.6958999633789062, -0.8822000026702881, 1.982200026512146, 1.695199966430664, 0.882099986076355, 1.982100009918213, 3.9879000186920166, -0.8799999952316284, 0.8823999762535095, 3.9860000610351562, 0.8849999904632568, 0.8844000101089478, 3.773099899291992, -0.8819000124931335, 3.414599895477295, 3.771699905395508, 0.8833000063896179, 3.41510009765625, 6.065000057220459, -0.8779000043869019, 2.3157999515533447, 6.062399864196777, 0.8871999979019165, 2.319000005722046, 5.848700046539307, -0.8817999958992004, 4.848800182342529, 5.84630012512207, 0.8834999799728394, 4.8506999015808105, 8.139599800109863, -0.8762000203132629, 3.749799966812134, 8.13599967956543, 0.8909000158309937, 3.7558000087738037, 7.927199840545654, -0.8802000284194946, 6.294600009918213, 7.923299789428711, 0.8787999749183655, 6.299499988555908, 10.246199607849121, -0.8949999809265137, 5.2555999755859375, 10.241499900817871, 0.9132000207901001, 5.264999866485596, 11.151599884033203, 0, 7.216100215911865 ]

[ 1, 14, 1, 1, 2, 1, 1, 13, 1, 1, 12, 1, 2, 15, 1, 2, 16, 1, 2, 3, 1, 3, 4, 1, 3, 18, 1, 3, 17, 1, 4, 19, 1, 4, 20, 1, 4, 5, 1, 5, 6, 1, 5, 21, 1, 5, 22, 1, 6, 23, 1, 6, 24, 1, 6, 7, 1, 7, 8, 1, 7, 25, 1, 7, 26, 1, 8, 27, 1, 8, 28, 1, 8, 9, 1, 9, 10, 1, 9, 29, 1, 9, 30, 1, 10, 31, 1, 10, 32, 1, 10, 11, 1, 11, 33, 1 ]

-395.22064

null

NIST

kJ/mol

null

-404.157664

kJ/mol

MOPAC_1988/PM7_reference

Decyl methyl ether

1,988

0

1

CCCCCCCCCCOC

3.1.0

CCCCCCCCCCOC

2024.03.5

CCCCCCCCCCOC

20240905

[ "PM7" ]

Decyl methyl ether H=-91.08 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36 ]

[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 8, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "O", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.5290000438690186, 0, 0, 2.076200008392334, 0, 1.4335999488830566, 3.609999895095825, 0.0024999999441206455, 1.4306999444961548, 4.154900074005127, -0.002199999988079071, 2.864500045776367, 5.688799858093262, 0.004000000189989805, 2.861599922180176, 6.233099937438965, -0.005799999926239252, 4.2957000732421875, 7.767199993133545, 0.004600000102072954, 4.292600154876709, 8.307100296020508, -0.010400000028312206, 5.724999904632568, 9.838700294494629, 0.004800000227987766, 5.717800140380859, 10.184300422668457, -0.018300000578165054, 7.099400043487549, 11.580300331115723, -0.0024999999441206455, 7.31689977645874, -0.400299996137619, 0.885200023651123, 0.5065000057220459, -0.40049999952316284, -0.8822000026702881, 0.5115000009536743, -0.39660000801086426, -0.002899999963119626, -1.0211000442504883, 1.9063999652862549, 0.8823999762535095, -0.5501000285148621, 1.9063999652862549, -0.8828999996185303, -0.5494999885559082, 1.6955000162124634, 0.8809999823570251, 1.982800006866455, 1.6985000371932983, -0.8833000063896179, 1.9814000129699707, 3.98580002784729, 0.8876000046730042, 0.8845999836921692, 3.988800048828125, -0.8774999976158142, 0.8783000111579895, 3.772599935531616, 0.8759999871253967, 3.4173998832702637, 3.779900074005127, -0.8891000151634216, 3.408600091934204, 6.062099933624268, 0.8924000263214111, 2.3192999362945557, 6.069300174713135, -0.8726999759674072, 2.3050999641418457, 5.848800182342529, 0.8689000010490417, 4.853099822998047, 5.860799789428711, -0.896399974822998, 4.83620023727417, 8.136899948120117, 0.8974000215530396, 3.753999948501587, 8.14900016784668, -0.8694000244140625, 3.7316999435424805, 7.928400039672852, 0.8579999804496765, 6.297599792480469, 7.945899963378906, -0.902400016784668, 6.27239990234375, 10.24120044708252, 0.9197999835014343, 5.251399993896484, 10.260100364685059, -0.8827999830245972, 5.216899871826172, 12.031200408935547, 0.9138000011444092, 6.923600196838379, 12.057900428771973, -0.8873999714851379, 6.885300159454346, 11.661800384521484, -0.024700000882148743, 8.411299705505371 ]

[ 1, 15, 1, 1, 2, 1, 1, 13, 1, 1, 14, 1, 2, 16, 1, 2, 17, 1, 2, 3, 1, 3, 4, 1, 3, 19, 1, 3, 18, 1, 4, 21, 1, 4, 20, 1, 4, 5, 1, 5, 6, 1, 5, 23, 1, 5, 22, 1, 6, 25, 1, 6, 24, 1, 6, 7, 1, 7, 8, 1, 7, 27, 1, 7, 26, 1, 8, 29, 1, 8, 28, 1, 8, 9, 1, 9, 10, 1, 9, 31, 1, 9, 30, 1, 10, 33, 1, 10, 32, 1, 10, 11, 1, 11, 12, 1, 12, 35, 1, 12, 34, 1, 12, 36, 1 ]

-381.07872

null

NIST

kJ/mol

null

-387.559736

kJ/mol

MOPAC_1989/PM7_reference

Decylcyclohexane

1,989

0

1

CCCCCCCCCCC1CCCCC1

3.1.0

CCCCCCCCCCC1CCCCC1

2024.03.5

CCCCCCCCCCC1CCCCC1

20240905

[ "PM7" ]

Decylcyclohexane H=-80.51 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48 ]

[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.5341999530792236, 0, 0, 2.075000047683716, 0, 1.4358999729156494, 1.5300999879837036, 1.2031999826431274, 2.216399908065796, -0.004000000189989805, 1.2029999494552612, 2.20989990234375, -0.538100004196167, 1.2236000299453735, 0.7664999961853027, -2.077399969100952, 1.2132999897003174, 0.7491999864578247, -2.6554999351501465, 2.572200059890747, 1.1634999513626099, -4.189300060272217, 2.53410005569458, 1.1466000080108643, -4.767600059509277, 3.899399995803833, 1.5403000116348267, -6.301199913024902, 3.8613998889923096, 1.5317000150680542, -6.878799915313721, 5.230000019073486, 1.9150999784469604, -8.412400245666504, 5.191400051116943, 1.9101999998092651, -8.989800453186035, 6.561800003051758, 2.2867000102996826, -10.524100303649902, 6.524799823760986, 2.285399913787842, -11.102100372314453, 7.890699863433838, 2.6568000316619873, -0.376800000667572, 0.006099999882280827, -1.0383000373840332, 1.9104000329971313, 0.8858000040054321, -0.5447999835014343, 3.179500102996826, 0.019099999219179153, 1.426800012588501, 1.9049999713897705, 1.18340003490448, 3.2555999755859375, -0.38370001316070557, 0.3109999895095825, 2.740600109100342, -2.4583001136779785, 0.4180000126361847, 1.4154000282287598, -2.437299966812134, 0.9539999961853027, -0.2644999921321869, -2.297499895095825, 2.8498001098632812, 2.1721999645233154, -2.288100004196167, 3.362799882888794, 0.4830000102519989, -4.55679988861084, 1.753600001335144, 1.8381999731063843, -4.5507001876831055, 2.245699882507324, 0.14219999313354492, -4.402500152587891, 4.191699981689453, 2.54229998588562, -4.404699802398682, 4.679200172424316, 0.8452000021934509, -6.6656999588012695, 3.087399959564209, 2.232300043106079, -6.667500019073486, 3.563199996948242, 0.5317999720573425, -6.511600017547607, 5.530799865722656, 2.9137001037597656, -6.5177998542785645, 6.004000186920166, 1.2125999927520752, -8.774800300598145, 4.42140007019043, 2.6161999702453613, -8.780599594116211, 4.886899948120117, 0.9128999710083008, -8.621100425720215, 6.86929988861084, 3.2827000617980957, -8.63070011138916, 7.332399845123291, 1.579699993133545, -10.885199546813965, 5.7565999031066895, 2.994800090789795, -10.894499778747559, 6.21619987487793, 1.2897000312805176, -10.77560043334961, 8.205599784851074, 3.654099941253662, -10.788100242614746, 8.664299964904785, 1.9472999572753906, -12.19729995727539, 7.871300220489502, 2.6594998836517334, -0.3790000081062317, -0.9298999905586243, 0.46129998564720154, 1.9133000373840332, -0.8806999921798706, -0.5489000082015991, 1.7884999513626099, -0.9394999742507935, 1.9443999528884888, 1.909000039100647, 2.1424999237060547, 1.7723000049591064, -0.38359999656677246, 2.07669997215271, 2.7692999839782715, -0.17479999363422394, 2.1480000019073486, 0.25949999690055847 ]

[ 1, 17, 1, 1, 2, 1, 1, 43, 1, 1, 6, 1, 2, 44, 1, 2, 18, 1, 2, 3, 1, 3, 19, 1, 3, 45, 1, 3, 4, 1, 4, 46, 1, 4, 5, 1, 4, 20, 1, 5, 6, 1, 5, 21, 1, 5, 47, 1, 6, 48, 1, 6, 7, 1, 7, 23, 1, 7, 8, 1, 7, 22, 1, 8, 25, 1, 8, 9, 1, 8, 24, 1, 9, 27, 1, 9, 10, 1, 9, 26, 1, 10, 29, 1, 10, 11, 1, 10, 28, 1, 11, 31, 1, 11, 12, 1, 11, 30, 1, 12, 33, 1, 12, 13, 1, 12, 32, 1, 13, 35, 1, 13, 14, 1, 13, 34, 1, 14, 37, 1, 14, 15, 1, 14, 36, 1, 15, 39, 1, 15, 16, 1, 15, 38, 1, 16, 41, 1, 16, 42, 1, 16, 40, 1 ]

-336.85384

null

NIST

kJ/mol

null

-332.330936

kJ/mol

MOPAC_1990/PM7_reference

Di-i-butyl sulfone

1,990

0

1

CCC(S(=O)(=O)C(CC)C)C

3.1.0

CCC(C)[S+4](=O)(=O)C(C)CC

2024.03.5

CCC(C)S(=O)(=O)C(C)CC

20240905

[ "PM7" ]

Di-i-butyl sulfone H=-128.0 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29 ]

[ 6, 6, 6, 16, 6, 6, 6, 6, 6, 8, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "C", "C", "C", "S", "C", "C", "C", "C", "C", "O", "O", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.530500054359436, 0, 0, 2.0957000255584717, 0, 1.4305000305175781, 3.858099937438965, -0.46880000829696655, 1.3882999420166016, 4.224100112915039, -1.184999942779541, 3.025099992752075, 5.4243998527526855, -2.1394999027252197, 2.916800022125244, 5.518599987030029, -3.0632998943328857, 4.133900165557861, 4.491300106048584, -0.08529999852180481, 4.046299934387207, 1.9191999435424805, 1.3659000396728516, 2.083899974822998, 3.966599941253662, -1.5599000453948975, 0.43540000915527344, 4.652400016784668, 0.7304999828338623, 1.2160999774932861, -0.40369999408721924, -0.8806999921798706, 0.5110999941825867, -0.4097000062465668, 0.8877999782562256, 0.4925000071525574, -0.3901999890804291, -0.012000000104308128, -1.0246000289916992, 1.8854000568389893, -0.890500009059906, -0.5683000087738037, 1.9031000137329102, 0.8787999749183655, -0.5641999840736389, 1.5422999858856201, -0.765999972820282, 2.0218000411987305, 3.338200092315674, -1.780900001525879, 3.3489999771118164, 5.351500034332275, -2.768399953842163, 1.9996999502182007, 6.367400169372559, -1.5664000511169434, 2.809499979019165, 5.649799823760986, -2.502000093460083, 5.064700126647949, 4.6203999519348145, -3.680999994277954, 4.240900039672852, 6.372700214385986, -3.744499921798706, 4.042099952697754, 5.280900001525879, 0.6086999773979187, 3.713599920272827, 3.6038999557495117, 0.5149999856948853, 4.273499965667725, 4.833399772644043, -0.5098999738693237, 5.000100135803223, 2.187000036239624, 1.3732000589370728, 3.1461000442504883, 2.525700092315674, 2.143399953842163, 1.589900016784668, 0.8745999932289124, 1.6996999979019165, 2.0204999446868896 ]

[ 1, 14, 1, 1, 2, 1, 1, 13, 1, 1, 12, 1, 2, 15, 1, 2, 16, 1, 2, 3, 1, 3, 4, 1, 3, 17, 1, 3, 9, 1, 4, 10, 2, 4, 11, 2, 4, 5, 1, 5, 6, 1, 5, 18, 1, 5, 8, 1, 6, 19, 1, 6, 20, 1, 6, 7, 1, 7, 23, 1, 7, 22, 1, 7, 21, 1, 8, 24, 1, 8, 25, 1, 8, 26, 1, 9, 28, 1, 9, 29, 1, 9, 27, 1 ]

-535.552

null

NIST

kJ/mol

null

-491.456824

kJ/mol

MOPAC_1991/PM7_reference

Di-isopropyl ether

1,991

0

1

CC(OC(C)C)C

3.1.0

CC(C)OC(C)C

2024.03.5

CC(C)OC(C)C

20240905

[ "PM7" ]

Di-isopropyl ether H=-76.3 HR=G3-99

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21 ]

[ 6, 6, 6, 8, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "C", "C", "C", "O", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0.1088000014424324, 0.039000000804662704, 0.08380000293254852, 1.0635000467300415, -1.0491000413894653, -0.4115999937057495, 0.5008000135421753, -1.7901999950408936, -1.626099944114685, 2.356100082397461, -0.54339998960495, -0.6539999842643738, 2.5153000354766846, 0.43650001287460327, -1.6719000339508057, 3.1003000736236572, 1.6712000370025635, -0.9789000153541565, 3.5020999908447266, -0.16189999878406525, -2.6789000034332275, 0.5748999714851379, 0.6190999746322632, 0.8895000219345093, -0.1648000031709671, 0.7419000267982483, -0.7085999846458435, -0.8162999749183655, -0.39719998836517334, 0.4740999937057495, 1.3014999628067017, -1.7687000036239624, 0.4124999940395355, 0.2558000087738037, -1.1096999645233154, -2.4470999240875244, 1.2317999601364136, -2.5134999752044678, -2.0074000358581543, -0.41110000014305115, -2.3375000953674316, -1.3672000169754028, 1.5470999479293823, 0.6757000088691711, -2.158600091934204, 2.3998000621795654, 2.0745999813079834, -0.24060000479221344, 4.018700122833252, 1.4115999937057495, -0.43709999322891235, 3.3385000228881836, 2.4588000774383545, -1.6979999542236328, 4.430200099945068, -0.46459999680519104, -2.1770999431610107, 3.0876998901367188, -1.0609999895095825, -3.1468000411987305, 3.7558000087738037, 0.5537999868392944, -3.4649999141693115 ]

[ 1, 9, 1, 1, 2, 1, 1, 10, 1, 1, 8, 1, 2, 3, 1, 2, 4, 1, 2, 11, 1, 3, 12, 1, 3, 13, 1, 3, 14, 1, 4, 5, 1, 5, 7, 1, 5, 15, 1, 5, 6, 1, 6, 18, 1, 6, 17, 1, 6, 16, 1, 7, 21, 1, 7, 20, 1, 7, 19, 1 ]

-319.2392

null

G3-99

kJ/mol

null

-318.544656

kJ/mol

MOPAC_1992/PM7_reference

Di-isopropyl ethylphosphonate

1,992

0

1

CCP(=O)(OC(C)C)OC(C)C

3.1.0

CC[P+2](=O)(OC(C)C)OC(C)C

2024.03.5

CCP(=O)(OC(C)C)OC(C)C

20240905

[ "PM7" ]

Di-isopropyl ethylphosphonate H=-236.4 HR=PW91D

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31 ]

[ 15, 8, 6, 6, 8, 6, 6, 8, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "P", "O", "C", "C", "O", "C", "C", "O", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.6055999994277954, 0, 0, 2.542799949645996, 0, 1.072700023651123, 2.7911999225616455, 1.4220999479293823, 1.587399959564209, -0.6427000164985657, -1.0430999994277954, 0.8087000250816345, -0.17749999463558197, 0.03009999915957451, -1.8414000272750854, 0.36059999465942383, 1.2635999917984009, -2.5952000617980957, -0.44769999384880066, 1.5119999647140503, 0.30559998750686646, -0.8357999920845032, 2.0020999908447266, 1.6055999994277954, -0.4083999991416931, 3.4760000705718994, 1.4921000003814697, 2.2959001064300537, -0.9728999733924866, 2.2235000133514404, -2.3547000885009766, 1.8782999515533447, 1.7558000087738037, 3.4247000217437744, -0.3481000065803528, 0.46000000834465027, 3.7221999168395996, 1.471500039100647, 2.159899950027466, 1.9835000038146973, 1.7726999521255493, 2.2390999794006348, 2.8668999671936035, 2.130500078201294, 0.753000020980835, -1.2832000255584717, -0.08269999921321869, -2.055299997329712, 0.3375999927520752, -0.8978999853134155, -2.234800100326538, 0.16769999265670776, 1.145300030708313, -3.6696999073028564, 1.4452999830245972, 1.4020999670028687, -2.472599983215332, -0.11620000004768372, 2.2040998935699463, -2.2808001041412354, -0.31029999256134033, 1.5096999406814575, 2.4558000564575195, -0.6410999894142151, 4.023399829864502, 2.4086999893188477, -0.9185000061988831, 3.9674999713897705, 0.6553000211715698, 0.6680999994277954, 3.5580999851226807, 1.3007999658584595, 3.1926000118255615, -1.0776000022888184, 2.8422999382019043, 2.026400089263916, -1.9729000329971313, 1.8551000356674194, 1.479200005531311, -0.6503000259399414, 2.881999969482422, -2.7216999530792236, 2.5, 2.5771000385284424, -2.657900094985962, 0.8424999713897705, 1.9606000185012817, -2.86929988861084, 2.1875998973846436, 0.838100016117096 ]

[ 1, 6, 1, 1, 2, 1, 1, 8, 1, 1, 5, 2, 2, 3, 1, 3, 13, 1, 3, 4, 1, 3, 11, 1, 4, 16, 1, 4, 14, 1, 4, 15, 1, 6, 7, 1, 6, 18, 1, 6, 17, 1, 7, 19, 1, 7, 20, 1, 7, 21, 1, 8, 9, 1, 9, 10, 1, 9, 12, 1, 9, 22, 1, 10, 24, 1, 10, 25, 1, 10, 23, 1, 11, 27, 1, 11, 26, 1, 11, 28, 1, 12, 31, 1, 12, 30, 1, 12, 29, 1 ]

-989.0976

null

PW91D

kJ/mol

null

-934.178416

kJ/mol

MOPAC_1993/PM7_reference

Di-n-butyl ether

1,993

0

1

CCCCOCCCC

3.1.0

CCCCOCCCC

2024.03.5

CCCCOCCCC

20240905

[ "PM7" ]

Di-n-butyl ether H=-79.8 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27 ]

[ 6, 6, 6, 6, 8, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "C", "C", "C", "C", "O", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.5290000438690186, 0, 0, 2.068700075149536, 0, 1.4333000183105469, 3.600600004196167, 0.004399999976158142, 1.4282000064849854, 3.946899890899658, -0.0203000009059906, 2.806999921798706, 5.345300197601318, 0.09549999982118607, 3.0318000316619873, 5.466300010681152, 0.17900000512599945, 4.556600093841553, 6.936999797821045, 0.2822999954223633, 4.970900058746338, 7.063700199127197, 0.3686000108718872, 6.492199897766113, -0.39989998936653137, -0.8827000260353088, 0.511900007724762, -0.39989998936653137, 0.8847000002861023, 0.5083000063896179, -0.39739999175071716, -0.0020000000949949026, -1.0206999778747559, 1.905900001525879, -0.883400022983551, -0.5496000051498413, 1.905400037765503, 0.8840000033378601, -0.5490000247955322, 1.6962000131607056, 0.8777999877929688, 1.9948999881744385, 1.701200008392334, -0.8822000026702881, 1.9919999837875366, 4.015600204467773, -0.8894000053405762, 0.932200014591217, 4.006199836730957, 0.9136999845504761, 0.9531999826431274, 5.854300022125244, -0.7946000099182129, 2.6233999729156494, 5.736100196838379, 1.0017999410629272, 2.538599967956543, 4.890200138092041, 1.0472999811172485, 4.929299831390381, 4.989200115203857, -0.7075999975204468, 5.0167999267578125, 7.501999855041504, -0.5917999744415283, 4.595099925994873, 7.40369987487793, 1.1704000234603882, 4.503600120544434, 6.542099952697754, 1.2475999593734741, 6.887599945068359, 6.636199951171875, -0.5149000287055969, 6.979899883270264, 8.11240005493164, 0.4406000077724457, 6.80049991607666 ]

[ 1, 12, 1, 1, 2, 1, 1, 11, 1, 1, 10, 1, 2, 13, 1, 2, 14, 1, 2, 3, 1, 3, 4, 1, 3, 16, 1, 3, 15, 1, 4, 17, 1, 4, 18, 1, 4, 5, 1, 5, 6, 1, 6, 20, 1, 6, 19, 1, 6, 7, 1, 7, 21, 1, 7, 8, 1, 7, 22, 1, 8, 24, 1, 8, 23, 1, 8, 9, 1, 9, 27, 1, 9, 25, 1, 9, 26, 1 ]

-333.8832

null

NIST

kJ/mol

null

-330.904192

kJ/mol

MOPAC_1994/PM7_reference

Di-n-butyl sulfate

1,994

0

1

CCCCOS(OCCCC)([O])[O]

3.1.0

CCCCO[S+2]([O-])([O-])OCCCC

2024.03.5

CCCCOS([O])([O])OCCCC

20240905

[ "PM7" ]

Di-n-butyl sulfate H=-198.1 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31 ]

[ 6, 16, 6, 8, 8, 6, 6, 8, 8, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "C", "S", "C", "O", "O", "C", "C", "O", "O", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0.04340000078082085, -0.08129999786615372, 0.039000000804662704, 2.452699899673462, 0.9376999735832214, -0.5123000144958496, 2.2806999683380127, 3.5571999549865723, 0.0348999984562397, 3.6754000186920166, 1.034600019454956, 0.23190000653266907, 2.345400094985962, 0.23589999973773956, -1.7582999467849731, -0.9976999759674072, 0.9833999872207642, 0.38609999418258667, 1.0025999546051025, 4.189000129699707, 0.5906999707221985, 1.3083000183105469, 0.34860000014305115, 0.5134999752044678, 1.878000020980835, 2.4583001136779785, -0.7681999802589417, -1.142899990081787, 1.1212999820709229, 1.906499981880188, 0.1316000074148178, 4.7347002029418945, -0.546999990940094, -2.1977999210357666, 2.1640000343322754, 2.2709999084472656, -1.1771999597549438, 5.315999984741211, -0.01640000008046627, -0.11760000139474869, -1.0219999551773071, 0.6055999994277954, 0.06469999998807907, -0.31130000948905945, -1.0430999994277954, 2.80649995803833, 4.229000091552734, -0.67330002784729, 2.976900100708008, 3.2558999061584473, 0.8402000069618225, -0.7127000093460083, 1.9592000246047974, -0.05849999934434891, -1.9688999652862549, 0.720300018787384, -0.07209999859333038, 1.2624000310897827, 4.996300220489502, 1.2999000549316406, 0.4341999888420105, 3.438699960708618, 1.176800012588501, -0.16249999403953552, 1.3910000324249268, 2.349900007247925, -1.4097000360488892, 0.14480000734329224, 2.353600025177002, -0.07720000296831131, 3.9251999855041504, -1.2766000032424927, 0.6866000294685364, 5.5065999031066895, -1.1133999824523926, -2.321199893951416, 2.2418999671936035, 3.357300043106079, -3.1760001182556152, 1.9098000526428223, 1.847499966621399, -1.9261000156402588, 3.1596999168395996, 1.9014999866485596, -1.7595000267028809, 5.776199817657471, -0.8235999941825867, -0.9997000098228455, 6.087699890136719, 0.7408999800682068, -1.8056999444961548, 4.542200088500977, 0.4397999942302704 ]

[ 1, 15, 1, 1, 6, 1, 1, 8, 1, 1, 14, 1, 2, 5, 1, 2, 9, 1, 2, 4, 1, 2, 8, 1, 3, 9, 1, 3, 16, 1, 3, 7, 1, 3, 17, 1, 6, 19, 1, 6, 18, 1, 6, 10, 1, 7, 11, 1, 7, 21, 1, 7, 20, 1, 10, 12, 1, 10, 22, 1, 10, 23, 1, 11, 24, 1, 11, 25, 1, 11, 13, 1, 12, 27, 1, 12, 28, 1, 12, 26, 1, 13, 29, 1, 13, 31, 1, 13, 30, 1 ]

-828.8504

null

NIST

kJ/mol

null

-840.218328

kJ/mol

MOPAC_1995/PM7_reference

Di-n-butyl sulfite

1,995

0

1

CCCCOS(=O)OCCCC

3.1.0

CCCCO[S+2](=O)OCCCC

2024.03.5

CCCCOS(=O)OCCCC

20240905

[ "PM7" ]

Di-n-butyl sulfite H=-149.4 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30 ]

[ 8, 16, 8, 6, 6, 8, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "O", "S", "O", "C", "C", "O", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ -0.3587999939918518, 0.5953999757766724, 0.06809999793767929, 1.2874000072479248, 0.5152999758720398, -0.12060000002384186, 1.6619999408721924, 2.1277999877929688, -0.007600000128149986, -1.2553000450134277, 0.8258000016212463, -0.9993000030517578, 1.6719000339508057, 3.011399984359741, -1.110200047492981, 1.5068999528884888, 0.15710000693798065, -1.523900032043457, -2.646699905395508, 0.7005000114440918, -0.3684999942779541, 2.099299907684326, 4.358799934387207, -0.5170000195503235, -3.7293999195098877, 0.9276000261306763, -1.4271999597549438, 2.2263998985290527, 5.410299777984619, -1.622499942779541, -5.122700214385986, 0.8507000207901001, -0.8030999898910522, 2.5933001041412354, 6.771699905395508, -1.030900001525879, -1.0856000185012817, 0.06840000301599503, -1.7884999513626099, -1.0814000368118286, 1.8385000228881836, -1.4049999713897705, 0.6603000164031982, 3.0590999126434326, -1.5511000156402588, 2.392400026321411, 2.640199899673462, -1.863800048828125, -2.7460999488830566, 1.4266999959945679, 0.460999995470047, -2.7544000148773193, -0.295199990272522, 0.10130000114440918, 3.0569000244140625, 4.239200115203857, 0.024700000882148743, 1.3696000576019287, 4.678299903869629, 0.2508000135421753, -3.6370999813079834, 0.17550000548362732, -2.234100103378296, -3.5905001163482666, 1.913599967956543, -1.9118000268936157, 1.2781000137329102, 5.490200042724609, -2.1877999305725098, 2.993799924850464, 5.0991997718811035, -2.3573999404907227, -5.905399799346924, 0.968999981880188, -1.5609999895095825, -5.269800186157227, 1.6359000205993652, -0.053199999034404755, -5.2866997718811035, -0.11320000141859055, -0.3075999915599823, 2.7339000701904297, 7.521999835968018, -1.8166999816894531, 3.523400068283081, 6.719600200653076, -0.45399999618530273, 1.8100999593734741, 7.139800071716309, -0.35839998722076416 ]

[ 1, 4, 1, 1, 2, 1, 2, 6, 2, 2, 3, 1, 3, 5, 1, 4, 13, 1, 4, 14, 1, 4, 7, 1, 5, 16, 1, 5, 15, 1, 5, 8, 1, 7, 9, 1, 7, 18, 1, 7, 17, 1, 8, 10, 1, 8, 19, 1, 8, 20, 1, 9, 21, 1, 9, 22, 1, 9, 11, 1, 10, 24, 1, 10, 23, 1, 10, 12, 1, 11, 25, 1, 11, 27, 1, 11, 26, 1, 12, 28, 1, 12, 29, 1, 12, 30, 1 ]

-625.0896

null

NIST

kJ/mol

null

-650.231256

kJ/mol

MOPAC_1996/PM7_reference

Di-n-butyl sulfone

1,996

0

1

CCCCS(=O)(=O)CCCC

3.1.0

CCCC[S+4](=O)(=O)CCCC

2024.03.5

CCCCS(=O)(=O)CCCC

20240905

[ "PM7" ]

Di-n-butyl sulfone H=-122.2 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29 ]

[ 6, 6, 6, 16, 6, 6, 6, 8, 8, 1, 1, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 6, 1, 1, 1, 1, 1, 1 ]

[ "C", "C", "C", "S", "C", "C", "C", "O", "O", "H", "H", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "C", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.5370999574661255, 0, 0, 2.0732998847961426, 0, 1.4330999851226807, 3.873800039291382, -0.0003000000142492354, 1.4563000202178955, 4.277299880981445, -0.013399999588727951, 3.210900068283081, 5.793600082397461, -0.01860000006854534, 3.423799991607666, 6.126100063323975, -0.02850000001490116, 4.924099922180176, 4.32390022277832, -1.2537000179290771, 0.8884999752044678, 4.324100017547607, 1.2615000009536743, 0.9077000021934509, -0.3806999921798706, -0.8866999745368958, 0.5404999852180481, -0.38109999895095825, 0.8798999786376953, 0.5509999990463257, -0.5386000275611877, 0.00839999970048666, -1.4301999807357788, 1.906000018119812, -0.885200023651123, -0.5602999925613403, 1.905500054359436, 0.8859999775886536, -0.5595999956130981, 1.6878000497817993, 0.8851000070571899, 1.9716999530792236, 1.6859999895095825, -0.8849999904632568, 1.9709999561309814, 3.8389999866485596, 0.8707000017166138, 3.7088000774383545, 3.8333001136779785, -0.9003000259399414, 3.6981000900268555, 6.257699966430664, -0.9021999835968018, 2.936300039291382, 6.261899948120117, 0.8690000176429749, 2.9477999210357666, 5.682700157165527, 0.8561000227928162, 5.418399810791016, 5.669099807739258, -0.9103999733924866, 5.410600185394287, 7.639100074768066, -0.04089999943971634, 5.140200138092041, -0.2078000009059906, 0.8977000117301941, -1.9793000221252441, -0.20090000331401825, -0.8698999881744385, -1.9925999641418457, -1.6339999437332153, 0.004100000020116568, -1.44350004196167, 8.115699768066406, 0.84170001745224, 4.697800159454346, 8.102700233459473, -0.9258999824523926, 4.688799858093262, 7.889500141143799, -0.04830000177025795, 6.206600189208984 ]

[ 1, 12, 1, 1, 2, 1, 1, 10, 1, 1, 11, 1, 2, 13, 1, 2, 14, 1, 2, 3, 1, 3, 4, 1, 3, 16, 1, 3, 15, 1, 4, 8, 2, 4, 9, 2, 4, 5, 1, 5, 6, 1, 5, 18, 1, 5, 17, 1, 6, 19, 1, 6, 20, 1, 6, 7, 1, 7, 23, 1, 7, 22, 1, 7, 21, 1, 12, 25, 1, 12, 24, 1, 12, 26, 1, 23, 28, 1, 23, 27, 1, 23, 29, 1 ]

-511.2848

null

NIST

kJ/mol

null

-498.159592

kJ/mol

MOPAC_1997/PM7_reference

Di-n-butyl zinc

1,997

0

1

CCCC[Zn]CCCC

3.1.0

CCCC[Zn]CCCC

2024.03.5

CCCC[Zn]CCCC

20240905

[ "PM7" ]

Di-n-butyl zinc H=-11.9 D=0 HR=C&P1970 DR=MCC1974

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27 ]

[ 6, 6, 6, 6, 6, 6, 6, 30, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 6, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "C", "C", "C", "C", "C", "C", "C", "Zn", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "C", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.542799949645996, 0, 0, 2.080699920654297, 0, 1.4194999933242798, 6.089600086212158, 0.016499999910593033, 1.6162999868392944, 6.7434000968933105, -1.021299958229065, 0.7221999764442444, 8.280200004577637, -0.9544000029563904, 0.8431000113487244, 8.952799797058105, -1.9919999837875366, -0.05570000037550926, 4.085599899291992, 0.006399999838322401, 1.5104000568389893, 8.576899528503418, -1.1119999885559082, 1.8955999612808228, 8.62909984588623, 0.060600001364946365, 0.5806999802589417, 6.46019983291626, -0.8676000237464905, -0.3368000090122223, 6.406899929046631, -2.041800022125244, 0.9873999953269958, 6.3277997970581055, -0.14589999616146088, 2.6689000129699707, 6.392099857330322, 1.030400037765503, 1.3489999771118164, 1.766800045967102, -0.8870000243186951, 1.9714000225067139, 1.7618000507354736, 0.883400022983551, 1.9739999771118164, 1.9013999700546265, -0.885200023651123, -0.5595999956130981, 1.9007999897003174, 0.8852999806404114, -0.5597000122070312, -0.5546000003814697, -0.00039999998989515007, -1.4244999885559082, -0.3709999918937683, 0.8813999891281128, 0.5533000230789185, -0.3709999918937683, -0.8810999989509583, 0.5539000034332275, 8.644000053405762, -3.009000062942505, 0.2087000012397766, 10.043700218200684, -1.9449000358581543, 0.030899999663233757, 8.69789981842041, -1.8327000141143799, -1.1088999509811401, -0.22669999301433563, 0.8845999836921692, -1.9803999662399292, -1.649899959564209, -0.0032999999821186066, -1.424299955368042, -0.22200000286102295, -0.8826000094413757, -1.9818999767303467 ]

[ 1, 19, 1, 1, 2, 1, 1, 20, 1, 1, 21, 1, 2, 18, 1, 2, 17, 1, 2, 3, 1, 3, 8, 1, 3, 15, 1, 3, 16, 1, 4, 5, 1, 4, 14, 1, 4, 8, 1, 4, 13, 1, 5, 11, 1, 5, 6, 1, 5, 12, 1, 6, 7, 1, 6, 10, 1, 6, 9, 1, 7, 24, 1, 7, 23, 1, 7, 22, 1, 19, 27, 1, 19, 25, 1, 19, 26, 1 ]

-49.7896

null

C&P1970

kJ/mol

null

0

MCC1974

D

-64.41268

kJ/mol

MOPAC_1998/PM7_reference

Di-n-butyldiazene

1,998

0

1

CCCCN=NCCCC

3.1.0

CCCCN=NCCCC

2024.03.5

CCCCN=NCCCC

20240905

[ "PM7" ]

Di-n-butyldiazene H=2.19 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28 ]

[ 6, 6, 6, 6, 7, 7, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "C", "C", "C", "C", "N", "N", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ -0.026599999517202377, -0.007199999876320362, 0.0005000000237487257, 1.496999979019165, -0.09920000284910202, 0.09030000120401382, 2.1166000366210938, 1.2992000579833984, 0.18440000712871552, 3.6507999897003174, 1.204800009727478, 0.25060001015663147, 4.172299861907959, 2.559999942779541, 0.505299985408783, 4.981900215148926, 2.9904000759124756, -0.33480000495910645, 5.502099990844727, 4.346399784088135, -0.08030000329017639, 7.036200046539307, 4.254199981689453, -0.010499999858438969, 7.6529998779296875, 5.6539998054504395, 0.08340000361204147, 9.176400184631348, 5.565000057220459, 0.17759999632835388, -0.4503999948501587, 0.5011000037193298, 0.8741999864578247, -0.3440000116825104, 0.5480999946594238, -0.8892999887466431, -0.4823000133037567, -1.0019999742507935, -0.05339999869465828, 1.7861000299453735, -0.704800009727478, 0.9703999757766724, 1.8941999673843384, -0.6349999904632568, -0.7930999994277954, 1.733299970626831, 1.8323999643325806, 1.0770000219345093, 1.8140000104904175, 1.9139000177383423, -0.6847000122070312, 3.969099998474121, 0.5763000249862671, 1.1140999794006348, 4.054999828338623, 0.7264000177383423, -0.6676999926567078, 5.185100078582764, 4.972899913787842, -0.9455000162124634, 5.095099925994873, 4.825699806213379, 0.8363000154495239, 7.338099956512451, 3.6405999660491943, 0.8593000173568726, 7.4222002029418945, 3.721100091934204, -0.9018999934196472, 7.3653998374938965, 6.257400035858154, -0.7986000180244446, 7.251999855041504, 6.190400123596191, 0.9645000100135803, 9.492300033569336, 5.007199764251709, 1.066499948501587, 9.604000091552734, 5.060699939727783, -0.6965000033378601, 9.629799842834473, 6.560699939727783, 0.23669999837875366 ]

[ 1, 12, 1, 1, 13, 1, 1, 2, 1, 1, 11, 1, 2, 15, 1, 2, 3, 1, 2, 14, 1, 3, 17, 1, 3, 4, 1, 3, 16, 1, 4, 19, 1, 4, 5, 1, 4, 18, 1, 5, 6, 2, 6, 7, 1, 7, 20, 1, 7, 8, 1, 7, 21, 1, 8, 23, 1, 8, 9, 1, 8, 22, 1, 9, 24, 1, 9, 10, 1, 9, 25, 1, 10, 27, 1, 10, 28, 1, 10, 26, 1 ]

9.16296

null

NIST

kJ/mol

null

-6.67348

kJ/mol

MOPAC_1999/PM7_reference

Di-n-propyl sulfone

1,999

0

1

CCCS(=O)(=O)CCC

3.1.0

CCC[S+4](=O)(=O)CCC

2024.03.5

CCCS(=O)(=O)CCC

20240905

[ "PM7" ]

Di-n-propyl sulfone H=-111.92 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23 ]

[ 6, 6, 6, 16, 6, 6, 6, 8, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "C", "C", "C", "S", "C", "C", "C", "O", "O", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.5302000045776367, 0, 0, 2.06820011138916, 0, 1.433500051498413, 3.867799997329712, 0.00279999990016222, 1.4601000547409058, 4.269899845123291, -0.009200000204145908, 3.2142999172210693, 5.786399841308594, -0.013399999588727951, 3.432499885559082, 6.114299774169922, -0.024299999698996544, 4.926700115203857, 4.321400165557861, -1.25, 0.8927000164985657, 4.317500114440918, 1.2648999691009521, 0.9108999967575073, -0.4049000144004822, -0.882099986076355, 0.5073999762535095, -0.40450000762939453, 0.8870999813079834, 0.49900001287460327, -0.3928000032901764, -0.004600000102072954, -1.0235999822616577, 1.9005999565124512, -0.8859999775886536, -0.5590999722480774, 1.9000999927520752, 0.8863999843597412, -0.5590000152587891, 1.6789000034332275, 0.883400022983551, 1.9723000526428223, 1.680400013923645, -0.8855999708175659, 1.9701999425888062, 3.8306000232696533, 0.8743000030517578, 3.7125000953674316, 3.8259999752044678, -0.8956000208854675, 3.702500104904175, 6.251399993896484, -0.8966000080108643, 2.944200038909912, 6.253699779510498, 0.8758999705314636, 2.957200050354004, 5.711699962615967, 0.8579000234603882, 5.435999870300293, 5.707200050354004, -0.9110999703407288, 5.424200057983398, 7.198400020599365, -0.028300000354647636, 5.0914998054504395 ]

[ 1, 12, 1, 1, 2, 1, 1, 11, 1, 1, 10, 1, 2, 13, 1, 2, 14, 1, 2, 3, 1, 3, 4, 1, 3, 16, 1, 3, 15, 1, 4, 8, 2, 4, 9, 2, 4, 5, 1, 5, 6, 1, 5, 18, 1, 5, 17, 1, 6, 19, 1, 6, 20, 1, 6, 7, 1, 7, 23, 1, 7, 22, 1, 7, 21, 1 ]

-468.27328

null

NIST

kJ/mol

null

-454.328008

kJ/mol

MOPAC_2000/PM7_reference

Di-n-propyl zinc

2,000

0

1

CCC[Zn]CCC

3.1.0

CCC[Zn]CCC

2024.03.5

CCC[Zn]CCC

20240905

[ "PM7" ]

Di-n-propyl zinc H=-2.9 D=0.1 HR=C&P1970 DR=MCC1974

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21 ]

[ 6, 6, 6, 6, 6, 6, 30, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "C", "C", "C", "C", "C", "C", "Zn", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.5382000207901, 0, 0, 2.084399938583374, 0, 1.4150999784469604, 6.089399814605713, -0.0008999999845400453, 1.6651999950408936, 6.596099853515625, 0.4196000099182129, 3.0325000286102295, 8.133500099182129, 0.4043999910354614, 3.081199884414673, 4.087699890136719, -0.00039999998989515007, 1.521399974822998, 8.506400108337402, 0.7074000239372253, 4.063000202178955, 8.555999755859375, 1.0855000019073486, 2.3359999656677246, 8.52280044555664, -0.5957000255584717, 2.867300033569336, 6.207499980926514, -0.25270000100135803, 3.8222999572753906, 6.241199970245361, 1.436400055885315, 3.2906999588012695, 6.44290018081665, 0.6699000000953674, 0.8797000050544739, 6.406000137329102, -1.01419997215271, 1.4111000299453735, 1.7646000385284424, -0.8837000131607056, 1.97160005569458, 1.7649999856948853, 0.8841000199317932, 1.9711999893188477, 1.8952000141143799, -0.8853999972343445, -0.5613999962806702, 1.8952000141143799, 0.8855999708175659, -0.5612000226974487, -0.40059998631477356, -0.003000000026077032, -1.0169999599456787, -0.3921000063419342, 0.8833000063896179, 0.5133000016212463, -0.3921999931335449, -0.8801000118255615, 0.5187000036239624 ]

[ 1, 19, 1, 1, 2, 1, 1, 20, 1, 1, 21, 1, 2, 17, 1, 2, 18, 1, 2, 3, 1, 3, 7, 1, 3, 16, 1, 3, 15, 1, 4, 13, 1, 4, 14, 1, 4, 7, 1, 4, 5, 1, 5, 6, 1, 5, 12, 1, 5, 11, 1, 6, 9, 1, 6, 10, 1, 6, 8, 1 ]

-12.1336

null

C&P1970

kJ/mol

null

0.1

MCC1974

D

-19.275688

kJ/mol