molssiai-hub/pm7 · Datasets at Hugging Face

MOPAC_2001/PM7_reference

Di-n-propylamine

2,001

0

1

CCCNCCC

3.1.0

CCCNCCC

2024.03.5

CCCNCCC

20240905

[ "PM7" ]

Di-n-propylamine H=-27.84 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, 6, 1, 1, 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", "H", "H" ]

[ 0.0010000000474974513, 0.013700000010430813, 0.10700000077486038, -1.308500051498413, 0.7027000188827515, 0.1817999929189682, -2.427299976348877, -0.3544999957084656, 0.1665000021457672, -3.7983999252319336, 0.3154999911785126, 0.13210000097751617, 1.125599980354309, 0.9761999845504761, 0.17910000681877136, 2.4507999420166016, 0.19269999861717224, 0.16820000112056732, 3.63919997215271, 1.149999976158142, 0.13359999656677246, 0.08110000193119049, -0.6909999847412109, 0.8373000025749207, -1.4045000076293945, 1.3521000146865845, 1.0771000385284424, -1.3982000350952148, 1.361799955368042, -0.7098000049591064, -2.2964999675750732, -1.0134999752044678, -0.715499997138977, -2.3445000648498535, -1.0140000581741333, 1.0497000217437744, -3.954699993133545, 0.9634000062942505, 1.0017000436782837, -3.922600030899048, 0.9304999709129333, -0.7664999961853027, -4.601600170135498, -0.43059998750686646, 0.13030000030994415, 1.0676000118255615, 1.6349999904632568, -0.715499997138977, 1.0742000341415405, 1.6341999769210815, 1.0720000267028809, 2.514400005340576, -0.46630001068115234, 1.0530999898910522, 2.470900058746338, -0.48100000619888306, -0.7121000289916992, 3.6243999004364014, 1.7763999700546265, -0.765999972820282, 3.6470999717712402, 1.8173999786376953, 1.002500057220459, 4.587800025939941, 0.6004999876022339, 0.13279999792575836 ]

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

-116.48256

null

NIST

kJ/mol

null

-109.302816

kJ/mol

MOPAC_2002/PM7_reference

Di-n-propylmercury

2,002

0

1

CCC[Hg]CCC

3.1.0

CCC[Hg]CCC

2024.03.5

CCC[Hg]CCC

20240905

[ "PM7" ]

Di-n-propylmercury H=8.2 HR=C&P1970 I=8.29 IR=FUNK1976

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

[ 6, 6, 6, 80, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

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

[ 0, 0, 0, 1.5348000526428223, 0, 0, 2.0569000244140625, 0, 1.4378000497817993, 4.142099857330322, 0.0013000000035390258, 1.593999981880188, 6.228000164031982, 0.005799999926239252, 1.7411999702453613, 6.763199806213379, -0.007000000216066837, 3.1745998859405518, 8.297800064086914, 0.00860000029206276, 3.1589999198913574, 8.703700065612793, -0.005900000222027302, 4.17579984664917, 8.682999610900879, 0.9053000211715698, 2.662100076675415, 8.700599670410156, -0.8615999817848206, 2.6298999786376953, 6.417500019073486, -0.902899980545044, 3.725600004196167, 6.399600028991699, 0.8666999936103821, 3.7492001056671143, 6.625500202178955, -0.8693000078201294, 1.191499948501587, 6.61929988861084, 0.8944000005722046, 1.2091000080108643, 1.659600019454956, -0.8819000124931335, 1.9768999814987183, 1.6578999757766724, 0.8806999921798706, 1.9775999784469604, 1.8940000534057617, -0.8855999708175659, -0.5591999888420105, 1.8949999809265137, 0.8845999836921692, -0.5600000023841858, -0.3952000141143799, -0.0035000001080334187, -1.0211000442504883, -0.399399995803833, 0.8855000138282776, 0.5058000087738037, -0.3995000123977661, -0.8819000124931335, 0.511900007724762 ]

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

34.3088

null

C&P1970

kJ/mol

8.29

null

FUNK1976

eV

null

13.338592

kJ/mol

MOPAC_2003/PM7_reference

Di-sec-butyl ether

2,003

0

1

CCC(OC(CC)C)C

3.1.0

CCC(C)OC(C)CC

2024.03.5

CCC(C)OC(C)CC

20240905

[ "PM7" ]

Di-sec-butyl ether H=-86.3 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" ]

[ 0.0066999997943639755, 0.015699999406933784, -0.019500000402331352, 1.4266999959945679, 0.5634999871253967, 0.09390000253915787, 2.4567999839782715, -0.4528000056743622, -0.4291999936103821, 2.4958999156951904, -0.5198000073432922, -1.9559999704360962, 3.733299970626831, -0.1996999979019165, 0.1145000010728836, 4.36899995803833, 1.030400037765503, -0.2142000049352646, 4.671299934387207, 1.701799988746643, 1.1282000541687012, 5.650100231170654, 0.6468999981880188, -0.978600025177002, 6.239699840545654, 1.8479000329971313, -1.711400032043457, -0.26989999413490295, -0.17159999907016754, -1.062999963760376, -0.10639999806880951, -0.9264000058174133, 0.5292999744415283, -0.724399983882904, 0.722100019454956, 0.39100000262260437, 1.5133999586105347, 1.5199999809265137, -0.4503999948501587, 1.6632000207901, 0.7944999933242798, 1.151900053024292, 2.265199899673462, -1.4656000137329102, 0.006200000178068876, 2.700500011444092, 0.45669999718666077, -2.405600070953369, 3.2827000617980957, -1.2063000202178955, -2.2906999588012695, 1.5435999631881714, -0.8781999945640564, -2.3596999645233154, 3.713200092315674, 1.6713999509811401, -0.8389000296592712, 5.1930999755859375, 1.0074000358581543, 1.7991000413894653, 5.298799991607666, 2.587899923324585, 0.9991000294685364, 3.74780011177063, 2.0007998943328857, 1.634600043296814, 6.387800216674805, 0.210999995470047, -0.2802000045776367, 5.414999961853027, -0.1657000035047531, -1.6931999921798706, 5.5395002365112305, 2.2551000118255615, -2.44950008392334, 6.499300003051758, 2.6558001041412354, -1.017899990081787, 7.1554999351501465, 1.5724999904632568, -2.2474000453948975 ]

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

-361.0792

null

NIST

kJ/mol

null

-359.752872

kJ/mol

MOPAC_2004/PM7_reference

Di-sec-butylamine

2,004

0

1

CCC(NC(CC)C)C

3.1.0

CCC(C)NC(C)CC

2024.03.5

CCC(C)NC(C)CC

20240905

[ "PM7" ]

Di-sec-butylamine H=-43.88 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, 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 ]

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

[ 0, 0, 0, 1.5262000560760498, 0, 0, 2.0941998958587646, 0, 1.4421000480651855, 3.5023000240325928, -0.4334999918937683, 1.3325999975204468, 4.047299861907959, -1.1341999769210815, 2.514400005340576, 5.135300159454346, -2.1029999256134033, 1.9886000156402588, 5.474400043487549, -3.177000045776367, 3.0188000202178955, 4.638999938964844, -0.17520000040531158, 3.5648000240325928, 1.9350999593734741, 1.3898999691009521, 2.0852999687194824, -0.40209999680519104, -0.8672999739646912, 0.5357999801635742, -0.4065000116825104, 0.9003999829292297, 0.4731999933719635, -0.39250001311302185, -0.03709999844431877, -1.0227999687194824, 1.9155999422073364, 0.8659999966621399, -0.5630000233650208, 1.9055999517440796, -0.8971999883651733, -0.5317000150680542, 1.532099962234497, -0.7538999915122986, 2.0506999492645264, 4.109099864959717, 0.3179999887943268, 1.0252000093460083, 3.2269999980926514, -1.7338999509811401, 2.984800100326538, 6.040500164031982, -1.5400999784469604, 1.7010999917984009, 4.768400192260742, -2.5761001110076904, 1.0541000366210938, 4.589700222015381, -3.7613000869750977, 3.296299934387207, 5.887599945068359, -2.7441000938415527, 3.936199903488159, 6.218500137329102, -3.878200054168701, 2.6238999366760254, 5.457099914550781, 0.42170000076293945, 3.1503000259399414, 5.043300151824951, -0.7305999994277954, 4.417600154876709, 3.8814001083374023, 0.5131000280380249, 3.950000047683716, 2.458400011062622, 2.1619999408721924, 1.513200044631958, 2.3268001079559326, 1.4050999879837036, 3.1066999435424805, 0.8801000118255615, 1.6792999505996704, 2.1333000659942627 ]

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

-183.59392

null

NIST

kJ/mol

null

-168.17588

kJ/mol

MOPAC_2005/PM7_reference

Di-t-butyl zinc

2,005

0

1

CC(C[Zn]CC(C)(C)C)(C)C

3.1.0

CC(C)(C)C[Zn]CC(C)(C)C

2024.03.5

CC(C)(C)C[Zn]CC(C)(C)C

20240905

[ "PM7" ]

Di-t-butyl zinc H=-28.85 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, 30, 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 ]

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

[ 0, 0, 0, 2.009700059890747, 0, 0, 4.019199848175049, 0, 0.035100001841783524, 4.631199836730957, 1.3894000053405762, -0.02250000089406967, -0.6132000088691711, -0.9677000045776367, -0.9976999759674072, -0.1931000053882599, -2.4209001064300537, -0.6876000165939331, -2.1545000076293945, -0.8812000155448914, -0.9182999730110168, -0.1834000051021576, -0.6189000010490417, -2.439300060272217, 4.199699878692627, 2.2332000732421875, 1.1966999769210815, 6.172599792480469, 1.2741999626159668, -0.00989999994635582, 4.211100101470947, 2.1247000694274902, -1.3136999607086182, -0.2808000147342682, 1.0328999757766724, -0.20919999480247498, -0.28679999709129333, -0.2345000058412552, 1.0252000093460083, 4.2881999015808105, -0.5268999934196472, 0.9509000182151794, 4.318399906158447, -0.6123999953269958, -0.8159999847412109, -0.6633999943733215, -3.1240999698638916, -1.3812999725341797, -0.4943000078201294, -2.7065000534057617, 0.3248000144958496, 0.8902999758720398, -2.5564000606536865, -0.7669000029563904, -2.4999001026153564, 0.13210000097751617, -1.142199993133545, -2.5078999996185303, -1.1334999799728394, 0.08550000190734863, -2.6350998878479004, -1.562600016593933, -1.623900055885315, -0.6547999978065491, -1.288699984550476, -3.164599895477295, 0.9002000093460083, -0.7021999955177307, -2.5713999271392822, -0.47589999437332153, 0.4036000072956085, -2.6970999240875244, 4.667300224304199, 3.2219998836517334, 1.1776000261306763, 4.495299816131592, 1.747499942779541, 2.1315999031066895, 3.1157000064849854, 2.3828999996185303, 1.2238999605178833, 6.6519999504089355, 2.2551000118255615, -0.04619999974966049, 6.527200222015381, 0.6955000162124634, -0.8675000071525574, 6.51800012588501, 0.7651000022888184, 0.8944000005722046, 4.6793999671936035, 3.1113998889923096, -1.376099944114685, 3.1273000240325928, 2.2720000743865967, -1.3630000352859497, 4.514200210571289, 1.5599000453948975, -2.200700044631958 ]

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

-120.7084

null

NIST

kJ/mol

null

-124.884032

kJ/mol

MOPAC_2006/PM7_reference

Di-tert-butyl disulfide

2,006

0

1

CC(SSC(C)(C)C)(C)C

3.1.0

CC(C)(C)SSC(C)(C)C

2024.03.5

CC(C)(C)SSC(C)(C)C

20240905

[ "PM7" ]

Di-tert-butyl disulfide H=-47.8 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, 28 ]

[ 6, 6, 6, 6, 16, 16, 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", "S", "S", "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, 1.523300051689148, 0, 0, 2.0566000938415527, 0, 1.4277000427246094, 2.0583999156951904, -1.2037999629974365, -0.7760000228881836, 2.206399917602539, 1.4678000211715698, -0.9484000205993652, 1.8135000467300415, 3.194200038909912, -0.034299999475479126, 0.3522999882698059, 4.082600116729736, -0.8039000034332275, 0.5986999869346619, 4.309899806976318, -2.2906999588012695, -0.9451000094413757, 3.3136000633239746, -0.5899999737739563, 0.3118000030517578, 5.414599895477295, -0.05380000174045563, -0.4187000095844269, 0.8310999870300293, 0.5812000036239624, -0.41990000009536743, 0.05090000107884407, -1.0124000310897827, -0.3880000114440918, -0.9222000241279602, 0.45500001311302185, 3.1530001163482666, 0.04820000007748604, 1.4671000242233276, 1.6741000413894653, 0.8406999707221985, 2.0213000774383545, 1.7604000568389893, -0.9160000085830688, 1.9557000398635864, 1.6970000267028809, -1.2345999479293823, -1.812399983406067, 3.1561999320983887, -1.2338999509811401, -0.8062999844551086, 1.7338000535964966, -2.140500068664551, -0.30239999294281006, 1.549399971961975, 4.82420015335083, -2.4855000972747803, 0.6136999726295471, 3.373800039291382, -2.8643999099731445, -0.19339999556541443, 4.93209981918335, -2.72760009765625, -0.9674999713897705, 2.3682000637054443, -1.146299958229065, -1.1303999423980713, 3.0876998901367188, 0.4675000011920929, -1.805799961090088, 3.899899959564209, -0.9413999915122986, 0.1404999941587448, 5.289100170135498, 1.0234999656677246, 1.2345999479293823, 5.997900009155273, -0.1770000010728836, -0.5066999793052673, 6.042799949645996, -0.4307999908924103 ]

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

-199.9952

null

NIST

kJ/mol

null

-198.652136

kJ/mol

MOPAC_2007/PM7_reference

Di-tert-butyl ketone

2,007

0

1

O=C(C(C)(C)C)C(C)(C)C

3.1.0

CC(C)(C)C(=O)C(C)(C)C

2024.03.5

CC(C)(C)C(=O)C(C)(C)C

20240905

[ "PM7" ]

Di-tert-butyl ketone H=-82.65 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 ]

[ 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 ]

[ "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" ]

[ 0, 0, 0, 1.2085000276565552, 0, 0, 1.9213999509811401, 0, 1.3617000579833984, 3.158099889755249, -0.8991000056266785, 1.395799994468689, 2.2909998893737793, 1.450700044631958, 1.694700002670288, 0.9199000000953674, -0.5164999961853027, 2.409899950027466, 1.9206000566482544, 0.00009999999747378752, -1.3622000217437744, 3.158099889755249, 0.8978999853134155, -1.3970999717712402, 2.287400007247925, -1.4509999752044678, -1.6966999769210815, 0.9196000099182129, 0.5196999907493591, -2.4093000888824463, 2.903899908065796, -1.9393999576568604, 1.1613999605178833, 3.933799982070923, -0.5727999806404114, 0.6948999762535095, 3.611299991607666, -0.8966000080108643, 2.3954999446868896, 3.074399948120117, 1.8422000408172607, 1.0392999649047852, 1.419700026512146, 2.112799882888794, 1.6073999404907227, 2.658600091934204, 1.5338000059127808, 2.724600076675415, 0.012299999594688416, 0.1031000018119812, 2.429800033569336, 0.5953999757766724, -1.5378999710083008, 2.1816999912261963, 1.3517999649047852, -0.5134000182151794, 3.414400100708008, 2.9052999019622803, 1.9383000135421753, -1.1618000268936157, 3.9344000816345215, 0.5702999830245972, -0.6976000070571899, 3.609800100326538, 0.8956999778747559, -2.3975000381469727, 3.0731000900268555, -1.843400001525879, -1.0444999933242798, 1.4155999422073364, -2.1120998859405518, -1.6060999631881714, 2.6507999897003174, -1.534500002861023, -2.728100061416626, 0.009999999776482582, -0.09690000116825104, -2.4282000064849854, 0.598800003528595, 1.5422999858856201, -2.180799961090088, 1.350100040435791, 0.5152000188827515, -3.414400100708008 ]

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

-345.8076

null

NIST

kJ/mol

null

-344.63608

kJ/mol

MOPAC_2008/PM7_reference

Di-tert-butyl sulfide

2,008

0

1

CC(SC(C)(C)C)(C)C

3.1.0

CC(C)(C)SC(C)(C)C

2024.03.5

CC(C)(C)SC(C)(C)C

20240905

[ "PM7" ]

Di-tert-butyl sulfide H=-45.05 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, 24, 25, 26, 27 ]

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

[ "C", "C", "S", "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, 0, 0, 1.5240999460220337, 0, 0, 2.2402000427246094, 0, 1.7333999872207642, 1.3517999649047852, -1.2015000581741333, 2.8629000186920166, 0.04470000043511391, -0.5856000185012817, 3.355299949645996, 1.0968999862670898, -2.5492000579833984, 2.197999954223633, 2.321000099182129, -1.3765000104904175, 4.036200046539307, 2.061500072479248, -1.1966999769210815, -0.7810999751091003, 2.049799919128418, 1.3020999431610107, -0.608299970626831, -0.4235999882221222, -0.9169999957084656, 0.4251999855041504, -0.41260001063346863, 0.8485000133514404, 0.5619000196456909, -0.387800008058548, 0.08089999854564667, -1.0247000455856323, -0.6901000142097473, -0.4595000147819519, 2.552799940109253, 0.19840000569820404, 0.4020000100135803, 3.8106000423431396, -0.42289999127388, -1.2196999788284302, 4.119699954986572, 2.02239990234375, -3.0058000087738037, 1.82260000705719, 0.39320001006126404, -2.482300043106079, 1.3605999946594238, 0.6643000245094299, -3.2597999572753906, 2.9158999919891357, 3.2806999683380127, -1.809499979019165, 3.724100112915039, 2.5406999588012695, -0.4284999966621399, 4.545199871063232, 1.896299958229065, -2.050299882888794, 4.791200160980225, 3.1579999923706055, -1.2525999546051025, -0.7498000264167786, 1.6806999444961548, -2.1514999866485596, -0.40220001339912415, 1.7750999927520752, -1.1345000267028809, -1.8387999534606934, 3.1470000743865967, 1.3538000583648682, -0.6082000136375427, 1.6820000410079956, 2.1902999877929688, -0.07729999721050262, 1.7282999753952026, 1.3990000486373901, -1.6533000469207764 ]

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

-188.4892

null

NIST

kJ/mol

null

-193.27988

kJ/mol

MOPAC_2009/PM7_reference

Di-tert-butyl sulfone

2,009

0

1

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

3.1.0

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

2024.03.5

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

20240905

[ "PM7" ]

Di-tert-butyl sulfone H=-130.6 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 ]

[ 16, 8, 8, 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 ]

[ "S", "O", "O", "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" ]

[ 0, 0, 0, 1.4538999795913696, 0, 0, -0.7445999979972839, 0, -1.248900055885315, -0.49140000343322754, 1.5516999959945679, 0.8658000230789185, -2.009700059890747, 1.6549999713897705, 0.9927999973297119, 0.16300000250339508, 1.6497000455856323, 2.242000102996826, 0.017899999395012856, 2.6989998817443848, -0.01590000092983246, -0.490200012922287, -1.554800033569336, 0.8608999848365784, 0.1688999980688095, -1.6588000059127808, 2.2344000339508057, -2.0083000659942627, -1.657099962234497, 0.9921000003814697, 0.01590000092983246, -2.6989998817443848, -0.02630000002682209, -2.5188000202178955, 1.4909000396728516, 0.02979999966919422, -2.4296998977661133, 0.9552000164985657, 1.722499966621399, -2.302000045776367, 2.660399913787842, 1.3269000053405762, 1.2503999471664429, 1.4802000522613525, 2.1974000930786133, -0.2605000138282776, 0.9514999985694885, 2.971299886703491, 0.026000000536441803, 2.6552999019622803, 2.6638998985290527, -0.42649999260902405, 2.680000066757202, -1.0227999687194824, 1.111299991607666, 2.675299882888794, -0.1404999941587448, -0.23010000586509705, 3.6731998920440674, 0.42170000076293945, 1.2559000253677368, -1.4874000549316406, 2.1870999336242676, -0.2533000111579895, -0.9652000069618225, 2.9688000679016113, 0.03500000014901161, -2.6670000553131104, 2.65120005607605, -2.5202999114990234, -1.486799955368042, 0.03180000185966492, -2.425100088119507, -0.9613000154495239, 1.7275999784469604, -2.300600051879883, -2.664299964904785, 1.3207999467849731, -0.430400013923645, -2.67549991607666, -1.0321999788284302, 1.1092000007629395, -2.6760001182556152, -0.15309999883174896, -0.2320999950170517, -3.674799919128418, 0.4075999855995178 ]

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

-546.4304

null

NIST

kJ/mol

null

-501.833144

kJ/mol

MOPAC_2010/PM7_reference

Di-tert-butyldiazene

2,010

0

1

CC(N=NC(C)(C)C)(C)C

3.1.0

CC(C)(C)N=NC(C)(C)C

2024.03.5

CC(C)(C)N=NC(C)(C)C

20240905

[ "PM7" ]

Di-tert-butyldiazene H=-8.7 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 ]

[ 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, 0, 0, 1.5348000526428223, 0, 0, -0.5303000211715698, 0, -1.4452999830245972, -0.5284000039100647, -1.2244999408721924, 0.7703999876976013, -0.6355999708175659, 1.1784000396728516, 0.6532999873161316, 0.11020000278949738, 2.0406999588012695, 1.1368000507354736, -0.5271999835968018, 3.216200113296509, 1.7930999994277954, -2.061800003051758, 3.22760009765625, 1.7724000215530396, -0.019300000742077827, 3.1963000297546387, 3.2469000816345215, 0.020099999383091927, 4.446199893951416, 1.0454000234603882, 1.9328999519348145, 0.02160000056028366, 1.0218000411987305, 1.932800054550171, 0.8862000107765198, -0.5094000101089478, 1.9325000047683716, -0.886900007724762, -0.5008000135421753, -1.6267999410629272, 0.037300001829862595, -1.4656000137329102, -0.16329999268054962, 0.8679999709129333, -2.004300117492676, -0.21299999952316284, -0.9028000235557556, -1.976099967956543, -1.625, -1.2257000207901, 0.8097000122070312, -0.16449999809265137, -1.2325999736785889, 1.8037999868392944, -0.20640000700950623, -2.1542999744415283, 0.2915000021457672, -2.446500062942505, 3.2228000164031982, 0.7452999949455261, -2.4732000827789307, 2.3371999263763428, 2.263700008392334, -2.45989990234375, 4.110199928283691, 2.280400037765503, -0.4146000146865845, 2.3343000411987305, 3.7953999042510986, 1.075700044631958, 3.1347999572753906, 3.283900022506714, -0.32409998774528503, 4.1031999588012695, 3.77810001373291, 1.1168999671936035, 4.436699867248535, 1.0154999494552612, -0.3343999981880188, 4.472499847412109, 0.008999999612569809, -0.2971999943256378, 5.372099876403809, 1.5347000360488892 ]

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

-36.4008

null

NIST

kJ/mol

null

-25.338304

kJ/mol

MOPAC_2011/PM7_reference

Diacetyl

2,011

0

1

CC(=O)C(=O)C

3.1.0

CC(=O)C(C)=O

2024.03.5

CC(=O)C(=O)C

20240905

[ "PM7" ]

Diacetyl H=-78.2 HR=C&P1970

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

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

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

[ -0.06549999862909317, -0.06260000169277191, -0.1459999978542328, 1.4200999736785889, 0.003800000064074993, -0.07190000265836716, 2.0078001022338867, 1.4153000116348267, -0.06949999928474426, 2.6856000423431396, 1.822100043296814, 1.192199945449829, 3.021199941635132, 2.8701999187469482, 1.155400037765503, 3.5792999267578125, 1.1991000175476074, 1.371899962425232, 2.0352001190185547, 1.7134000062942505, 2.0703001022338867, 2.1414999961853027, -0.955299973487854, -0.013799999840557575, 1.9009000062942505, 2.114799976348877, -1.0406999588012695, -0.5468000173568726, 0.4706000089645386, 0.6851999759674072, -0.4334999918937683, 0.39640000462532043, -1.0794999599456787, -0.4262000024318695, -1.1031999588012695, -0.12780000269412994 ]

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

-327.1888

null

C&P1970

kJ/mol

null

-346.585824

kJ/mol

MOPAC_2012/PM7_reference

Diacetylene

2,012

0

1

C#CC#C

3.1.0

C#CC#C

2024.03.5

C#CC#C

20240905

[ "PM7" ]

Diacetylene I=10.17 IR=LLNBS82 H=113.0 HR=SWS1969

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

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

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

[ 0, 0, 0, 1.2137000560760498, 0, 0, 2.5748000144958496, 0, 0, 3.7885000705718994, 0, 0, 4.81850004196167, 0, 0, -1.0298999547958374, 0, 0.00019999999494757503 ]

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

472.792

null

SWS1969

kJ/mol

10.17

null

LLNBS82

eV

null

471.582824

kJ/mol

MOPAC_2013/PM7_reference

Diadamantane

2,013

0

1

C1C2CC3C4C1C1C(C2)C3CC(C1)C4

3.1.0

C1C2CC3C4CC5CC(C14)C(C2)C3C5

2024.03.5

C1C2CC3C4CC5CC(C14)C(C2)C3C5

20240905

[ "PM7" ]

Diadamantane H=-34.87 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 ]

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

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

[ 0, 0, 0, 1.5455000400543213, 0, 0, 2.052999973297119, 0, 1.4599000215530396, 1.5455000400543213, 1.2736999988555908, 2.1731998920440674, 0, 1.273800015449524, 2.17330002784729, -0.5074999928474426, 1.2734999656677246, 0.7135000228881836, -0.3686000108718872, -0.0071000000461936, -1.048699975013733, -0.5187000036239624, -1.2477999925613403, 0.7350000143051147, 2.0641000270843506, 1.2510000467300415, -0.7293999791145325, 1.914199948310852, -0.9115999937057495, -0.5185999870300293, 3.164599895477295, -0.0066999997943639755, 1.4637999534606934, 1.5290000438690186, -1.2476999759674072, 2.1912999153137207, 1.9142999649047852, 1.280500054359436, 3.2219998836517334, 2.063999891281128, 2.5215001106262207, 1.4383000135421753, -0.3686000108718872, 2.1856000423431396, 2.691499948501587, -0.5188000202178955, 0.02290000021457672, 2.9028000831604004, -1.6191999912261963, 1.280500054359436, 0.7095999717712402, 0.016200000420212746, 2.521399974822998, -0.017899999395012856, -0.010599999688565731, -1.2425999641418457, 2.1882998943328857, -1.6222000122070312, -1.2691999673843384, 0.7164999842643738, -0.18250000476837158, -2.1623001098632812, 0.21629999577999115, 1.555799961090088, 2.5164999961853027, -0.01510000042617321, 1.7283999919891357, 1.245300054550171, -1.780900001525879, 3.16759991645813, 1.2455999851226807, -0.7567999958992004, 1.9088000059127808, -1.2690999507904053, 3.2274999618530273, 1.9084999561309814, -2.1621999740600586, 1.7034000158309937, 1.7279000282287598, 3.4361000061035156, 1.9569000005722046, 3.1673998832702637, 2.543100118637085, 1.4565000534057617, -0.18289999663829803, 0.028599999845027924, 3.9542999267578125, -1.6222000122070312, 0.02850000001490116, 2.930299997329712, -0.3635999858379364, 3.4358999729156494, 0.46959999203681946, -0.36340001225471497, 2.5423998832702637, -1.0542000532150269, -0.3869999945163727, -2.1456000804901123, 2.7177000045776367, 1.9320000410079956, 3.419600009918213, -0.5443000197410583 ]

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

-145.89608

null

NIST

kJ/mol

null

-134.172512

kJ/mol

MOPAC_2014/PM7_reference

Dialuminum oxide, cation

2,014

1

2

[Al][O+][Al]

3.1.0

[AlH4-2]O[AlH4-2]

2024.03.5

O([Al])[Al]

20240905

[ "CHARGE=1", "PM7" ]

Dialuminum oxide, cation H=155.9 HR=JANAF86

[ 1, 2, 3 ]

[ 8, 13, 13 ]

[ "O", "Al", "Al" ]

[ 0, 0, 0, 1.766700029373169, 0, 0, -1.5844000577926636, 0, 0 ]

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

652.2856

null

JANAF86

kJ/mol

null

680.59036

kJ/mol

MOPAC_2015/PM7_reference

Dialuminum oxide

2,015

0

1

[Al]O[Al]

3.1.0

[AlH4-2]O[AlH4-2]

2024.03.5

O([Al])[Al]

20240905

[ "PM7" ]

Dialuminum oxide H=-34.7 HR=JANAF86

[ 1, 2, 3 ]

[ 8, 13, 13 ]

[ "O", "Al", "Al" ]

[ 0, 0, 0, 1.7347999811172485, 0, 0, -1.4871000051498413, 0, -0.8931999802589417 ]

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

-145.1848

null

JANAF86

kJ/mol

null

-177.502016

kJ/mol

MOPAC_2016/PM7_reference

Diamino magnesium

2,016

0

1

N[Mg]N

3.1.0

N[Mg]N

2024.03.5

N[Mg]N

20240905

[ "PM7" ]

Diamino magnesium H=-6.2 HR=GPSS1993

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

[ 12, 7, 1, 1, 7, 1, 1 ]

[ "Mg", "N", "H", "H", "N", "H", "H" ]

[ 0, 0, 0, 2.126499891281128, 0, 0, 2.489500045776367, 0, 0.9225000143051147, 2.4848999977111816, -0.7975999712944031, -0.46790000796318054, -2.128700017929077, 0.027000000700354576, 0.015699999406933784, -2.4727001190185547, 0.9435999989509583, -0.14720000326633453, -2.4867000579833984, -0.2782999873161316, 0.88919997215271 ]

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

-25.9408

null

GPSS1993

kJ/mol

null

331.929272

kJ/mol

MOPAC_2017/PM7_reference

Diazene

2,017

0

1

N=N

3.1.0

N=N

2024.03.5

N=N

20240905

[ "SYMMETRY", "PM7" ]

Diazene H=36 HR=WLB1967

[ 1, 2, 3, 4 ]

[ 7, 7, 1, 1 ]

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

[ 0, 0, 0, 1.2419999837875366, 0, 0, 1.6548000574111938, 0, 0.9451000094413757, -0.41280001401901245, 0, -0.9451000094413757 ]

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

150.624

null

WLB1967

kJ/mol

null

182.033288

kJ/mol

MOPAC_2018/PM7_reference

Diazomethane

2,018

0

1

[CH2][N][N]

3.1.0

[CH2-][N-][N-2]

2024.03.5

[CH2][N][N]

20240905

[ "PM7" ]

Diazomethane DR=NLM1967 HR=C&P1970 D=1.5 H=71 I=9.0 IR=LLNBS82

[ 1, 2, 3, 4, 5 ]

[ 6, 1, 1, 7, 7 ]

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

[ 0, 0, 0, 1.0788999795913696, 0, 0, -0.43130001425743103, 0, -0.9890000224113464, -0.7019000053405762, 0.00019999999494757503, 1.0687999725341797, -1.326300024986267, 0.00009999999747378752, 2.019700050354004 ]

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

297.064

null

C&P1970

kJ/mol

9

null

LLNBS82

eV

null

1.5

NLM1967

D

234.186848

kJ/mol

MOPAC_2019/PM7_reference

Dibenzene chromium

2,019

0

1

c1ccccc1.[Cr]C1[CH]C=CC=C1

3.1.0

[Cr]C1C=CC=C[CH-]1.c1ccccc1

2024.03.5

C1=CC=CC=C1.C1=C[CH]C(C=C1)[Cr]

20240905

[ "SYMMETRY", "PULAY", "PM7" ]

Dibenzene chromium H=56.0 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 ]

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

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

[ 0, 0, 0, 1.75409996509552, 1.4275000095367432, 0, 1.75409996509552, 0.713699996471405, 1.236199975013733, 1.75409996509552, -0.713699996471405, 1.236199975013733, 1.75409996509552, -1.4275000095367432, 0, 1.75409996509552, -0.713699996471405, -1.236199975013733, 1.75409996509552, 0.713699996471405, -1.236199975013733, -1.75409996509552, 0.713699996471405, -1.236199975013733, -1.75409996509552, 1.4275000095367432, 0, -1.75409996509552, 0.713699996471405, 1.236199975013733, -1.75409996509552, -0.713699996471405, 1.236199975013733, -1.75409996509552, -1.4275000095367432, 0, -1.75409996509552, -0.713699996471405, -1.236199975013733, 1.881100058555603, 2.510699987411499, 0, 1.881100058555603, 1.2553999423980713, 2.1744000911712646, 1.881100058555603, -1.2553999423980713, 2.1744000911712646, 1.881100058555603, -2.510699987411499, 0, 1.881100058555603, -1.2553999423980713, -2.1744000911712646, 1.881100058555603, 1.2553999423980713, -2.1744000911712646, -1.881100058555603, 1.2553999423980713, -2.1744000911712646, -1.881100058555603, 2.510699987411499, 0, -1.881100058555603, 1.2553999423980713, 2.1744000911712646, -1.881100058555603, -1.2553999423980713, 2.1744000911712646, -1.881100058555603, -2.510699987411499, 0, -1.881100058555603, -1.2553999423980713, -2.1744000911712646 ]

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

234.304

null

NIST

kJ/mol

null

389.814912

kJ/mol

MOPAC_2020/PM7_reference

Dibenzene molybdenum

2,020

0

1

C1=CC2[Mo]3(C1C=C2)C1C=CC3C=C1

3.1.0

C1=CC2C=CC1[Mo]21C2C=CC1C=C2

2024.03.5

C1=CC2C=CC1[Mo]23C4C=CC3C=C4

20240905

[ "SHIFT=10", "PM7" ]

Dibenzene molybdenum H=95.9 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 ]

[ 42, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1 ]

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

[ 0, 0, 0, 1.936900019645691, 1.284600019454956, 0.28619998693466187, 1.8487000465393066, 0.42719998955726624, 1.4113999605178833, 1.6700999736785889, -0.98580002784729, 1.2490999698638916, 1.756500005722046, -1.5454000234603882, -0.07930000126361847, 1.9158999919891357, -0.6930999755859375, -1.2005000114440918, 1.9211000204086304, 0.732200026512146, -1.047700047492981, 2.0864999294281006, 2.354300022125244, 0.41830000281333923, 1.8968000411987305, 0.8447999954223633, 2.4177000522613525, 1.6569000482559204, -1.6418999433517456, 2.1138999462127686, 1.766800045967102, -2.6268999576568604, -0.20200000703334808, 2.0165998935699463, -1.121899962425232, -2.1982998847961426, 2.097599983215332, 1.3766000270843506, -1.9033000469207764, -1.8378000259399414, 0.6527000069618225, 1.2338000535964966, -1.7661000490188599, 1.5325000286102295, 0.09080000221729279, -1.7652000188827515, 0.9937999844551086, -1.2207000255584717, -1.7562999725341797, -0.42309999465942383, -1.4351999759674072, -1.9235999584197998, -1.2970999479293823, -0.29760000109672546, -2.001499891281128, -0.7530999779701233, 1.0096999406814575, -1.9498000144958496, 1.0684000253677368, 2.2302000522613525, -1.787500023841858, 2.609299898147583, 0.24529999494552612, -1.7496999502182007, 1.6624000072479248, -2.0817999839782715, -1.8075000047683716, -0.8274000287055969, -2.4412999153137207, -2.0625, -2.364000082015991, -0.46059998869895935, -2.1654999256134033, -1.4133000373840332, 1.8621000051498413 ]

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

401.2456

null

NIST

kJ/mol

null

406.952576

kJ/mol

MOPAC_2021/PM7_reference

Dibenzene tungsten

2,021

0

1

C1=CC2[W]3(C1C=C2)C1C=CC3C=C1

3.1.0

C1=CC2C=CC1[W]21C2C=CC1C=C2

2024.03.5

C1=CC2C=CC1[W]23C4C=CC3C=C4

20240905

[ "PM7" ]

Dibenzene tungsten H=83.0 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 ]

[ 74, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1 ]

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

[ 0, 0, 0, 2.6802000999450684, 0, 0, 1.7400000095367432, 0, 1.182800054550171, 1.5479999780654907, -1.4177000522613525, 1.6684999465942383, 1.2044999599456787, -2.294300079345703, 0.6899999976158142, 1.0851999521255493, -1.6691999435424805, -0.6801999807357788, 2.336400032043457, -0.8766000270843506, -0.9785000085830688, 3.530600070953369, 0.656499981880188, -0.006599999964237213, 1.9155000448226929, 0.7560999989509583, 1.944100022315979, 1.690000057220459, -1.6506999731063843, 2.70770001411438, 1.0255999565124512, -3.346400022506714, 0.8149999976158142, 0.7128000259399414, -2.3092000484466553, -1.4764000177383423, 2.865600109100342, -1.0397000312805176, -1.8990999460220337, -1.3170000314712524, 2.3324999809265137, 0.07989999651908875, -0.8172000050544739, 1.5760999917984009, -1.1288000345230103, -1.9413000345230103, 0.7407000064849854, -1.6952999830245972, -2.566999912261963, -0.03869999945163727, -0.776199996471405, -2.0081000328063965, 0.09160000085830688, 0.621399998664856, -1.9428000450134277, 1.5530999898910522, 0.9991000294685364, -1.1639000177383423, 3.393899917602539, 0.14650000631809235, -0.22089999914169312, 2.1387999057769775, -1.8428000211715698, -2.1802000999450684, 0.8044000267982483, -2.7409000396728516, -3.391200065612793, -0.7021999955177307, -0.9625999927520752, -2.408099889755249, -0.5874000191688538, 1.3704999685287476, -2.375200033187866, 1.8860000371932983, 1.9244999885559082 ]

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

347.272

null

PW91D

kJ/mol

null

240.211808

kJ/mol

MOPAC_2022/PM7_reference

Dibenzene vanadium

2,022

0

4

C1=CC(C=C[CH]1)[V]1C2C=CC1C=C2

3.1.0

C1=CC([V]2C3C=CC2C=C3)C=C[CH-]1

2024.03.5

C1=CC(C=C[CH]1)[V]2C3C=CC2C=C3

20240905

[ "UHF", "QUARTET", "PM7" ]

Dibenzene vanadium H=25.6 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 ]

[ 23, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1 ]

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

[ 0, 0, 0, 2.271199941635132, 0, 0, 1.8015999794006348, 0, 1.357300043106079, 0.911899983882904, -1.0372999906539917, 1.7991000413894653, 0.47940000891685486, -2.028700113296509, 0.9013000130653381, 0.9315000176429749, -2.015500068664551, -0.4611999988555908, 1.8358999490737915, -0.9894000291824341, -0.8980000019073486, 3.0276999473571777, 0.7354000210762024, -0.29919999837875366, 2.196000099182129, 0.7235999703407288, 2.071000099182129, 0.6360999941825867, -1.0836000442504883, 2.859499931335449, -0.13779999315738678, -2.866499900817871, 1.2474000453948975, 0.6618000268936157, -2.828900098800659, -1.1345000267028809, 2.240799903869629, -1.0389000177383423, -1.9160000085830688, -1.3827999830245972, 1.6513999700546265, 0.6984000205993652, -0.6621999740600586, 2.1331000328063965, -0.4117000102996826, -0.6636999845504761, 1.4079999923706055, -1.6412999629974365, -1.430899977684021, 0.1923999935388565, -1.749400019645691, -2.160900115966797, -0.2825999855995178, -0.6438000202178955, -2.140399932861328, 0.4307999908924103, 0.5942000150680542, -1.4457000494003296, 2.2383999824523926, 1.6210999488830566, -0.15150000154972076, 3.1038999557495117, -0.3614000082015991, -0.16920000314712524, 1.8145999908447266, -2.524399995803833, -1.4996999502182007, -0.3052000105381012, -2.7225000858306885, -2.8101000785827637, -1.1624000072479248, -0.7444000244140625, -2.7651000022888184, 0.10840000212192535, 1.4279999732971191 ]

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

107.1104

null

NIST

kJ/mol

null

183.957928

kJ/mol

MOPAC_2023/PM7_reference

Dibenzofuran

2,023

0

1

c1ccc2c(c1)oc1c2cccc1

3.1.0

c1ccc2c(c1)oc1ccccc12

2024.03.5

C1=CC=C2C(=C1)C3=C(C=CC=C3)O2

20240905

[ "PM7" ]

Dibenzofuran H=11.3 HR=NIST

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

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

[ 0, 0, 0, 1.3970999717712402, 0, 0, 2.1289000511169434, 0, 1.1917999982833862, 1.4972000122070312, 0, 2.4381000995635986, 0.11249999701976776, -0.00019999999494757503, 2.4688000679016113, -0.6047999858856201, 0, 1.2422000169754028, -1.979699969291687, 0.00019999999494757503, 1.4430999755859375, -2.1435999870300293, 0.00009999999747378752, 2.822700023651123, -3.3691000938415527, 0.00039999998989515007, 3.4607999324798584, -3.3310000896453857, 0.00019999999494757503, 4.857399940490723, -2.1196999549865723, -0.00019999999494757503, 5.556700229644775, -0.8907999992370605, -0.0005000000237487257, 4.891600131988525, -0.8978999853134155, -0.00009999999747378752, 3.506700038909912, -0.5769000053405762, -0.00009999999747378752, -0.9186999797821045, 1.92739999294281, 0.00009999999747378752, -0.9523000121116638, 3.216399908065796, -0.00009999999747378752, 1.1470999717712402, 2.0754001140594482, 0, 3.3589000701904297, -4.303199768066406, 0.0006000000284984708, 2.9093000888824463, -4.268499851226807, 0.00039999998989515007, 5.413400173187256, -2.1347999572753906, -0.0003000000142492354, 6.644999980926514, 0.04520000144839287, -0.0007999999797903001, 5.444799900054932 ]

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

47.2792

null

NIST

kJ/mol

null

96.089744

kJ/mol

MOPAC_2024/PM7_reference

Diborane(4)

2,024

0

1

BB

3.1.0

BB

2024.03.5

BB

20240905

[ "PM7" ]

Diborane(4) H=45.7 HR=CP1989

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

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

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

[ 0, 0, 0, 1.5254000425338745, 0, 0, 2.156399965286255, 0, 0.9951000213623047, -0.6255000233650208, 0.9987000226974487, -0.001500000013038516, -0.6312000155448914, -0.9950000047683716, 0.001500000013038516, 2.150899887084961, 0.0003000000142492354, -0.9987999796867371 ]

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

191.2088

null

CP1989

kJ/mol

null

161.8162

kJ/mol

MOPAC_2025/PM7_reference

Diborane

2,025

0

1

B.B

3.1.0

B.B

2024.03.5

B.B

20240905

[ "SYMMETRY", "PM7" ]

Diborane H=8.5 HR=WEPS1982

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

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

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

[ 0, 0, 0, 1.6792000532150269, 0, 0, 0.8388000130653381, 0, 1.094599962234497, 0.840399980545044, 0, -1.094599962234497, -0.7907999753952026, 0.8977000117301941, 0, -0.7930999994277954, -0.895799994468689, 0, 2.470099925994873, -0.8977000117301941, 0, 2.470099925994873, 0.8977000117301941, 0 ]

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

35.564

null

WEPS1982

kJ/mol

null

52.902496

kJ/mol

MOPAC_2026/PM7_reference

Dibromine disulfide

2,026

0

1

BrSSBr

3.1.0

BrSSBr

2024.03.5

S(SBr)Br

20240905

[ "SYMMETRY", "PM7" ]

Dibromine disulfide H=7.4 HR=BKK1977

[ 1, 2, 3, 4 ]

[ 35, 16, 16, 35 ]

[ "Br", "S", "S", "Br" ]

[ 0, 0, 0, 2.215399980545044, 0, 0, 2.969399929046631, 0, 1.7834999561309814, 3.2244999408721924, -2.0387001037597656, 2.6122000217437744 ]

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

30.9616

null

BKK1977

kJ/mol

null

34.463608

kJ/mol

MOPAC_2027/PM7_reference

Dibromoborane (1)

2,027

0

1

BrBBr

3.1.0

BrBBr

2024.03.5

B(Br)Br

20240905

[ "SYMMETRY", "PM7" ]

Dibromoborane (1) H=-25 HR=NIST

[ 1, 2, 3, 4 ]

[ 5, 1, 35, 35 ]

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

[ 0, 0, 0, 1.1865999698638916, 0, 0, -0.8917999863624573, 0, -1.6770999431610107, -0.8917999863624573, 0, 1.6770999431610107 ]

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

-104.6

null

NIST

kJ/mol

null

-117.156184

kJ/mol

MOPAC_2028/PM7_reference

Dibromofluoroborane

2,028

0

1

FB(Br)Br

3.1.0

FB(Br)Br

2024.03.5

B(F)(Br)Br

20240905

[ "SYMMETRY", "PM7" ]

Dibromofluoroborane H=-123 HR=NIST

[ 1, 2, 3, 4 ]

[ 5, 9, 35, 35 ]

[ "B", "F", "Br", "Br" ]

[ 0, 0, 0, 1.308500051498413, 0, 0, -0.921500027179718, 0, -1.6740000247955322, -0.921500027179718, 0, 1.6740000247955322 ]

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

-514.632

null

NIST

kJ/mol

null

-512.146704

kJ/mol

MOPAC_2029/PM7_reference

Dibromomethane

2,029

0

1

BrCBr

3.1.0

BrCBr

2024.03.5

C(Br)Br

20240905

[ "SYMM", "PM7" ]

Dibromomethane H=-3.53 HR=KK1975 I=10.5 IR=LLNBS82 DR=CRC D=1.43

[ 1, 2, 3, 4, 5 ]

[ 1, 6, 1, 35, 35 ]

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

[ 0, 0, 0, 1.097000002861023, 0, 0, 1.490399956703186, 1.0240000486373901, 0, 1.7200000286102295, -0.8906999826431274, -1.6030000448226929, 1.7200000286102295, -0.8914999961853027, 1.6024999618530273 ]

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

-14.76952

null

KK1975

kJ/mol

10.5

null

LLNBS82

eV

null

1.43

CRC

D

3.309544

kJ/mol

MOPAC_2030/PM7_reference

Dibromosilane

2,030

0

1

Br[SiH2]Br

3.1.0

Br[SiH2]Br

2024.03.5

[SiH2](Br)Br

20240905

[ "SYMM", "PM7" ]

Dibromosilane H=-43.2 DR=CRC HR=RW1983 D=1.43

[ 1, 2, 3, 4, 5 ]

[ 1, 14, 1, 35, 35 ]

[ "H", "Si", "H", "Br", "Br" ]

[ 0, 0, 0, 1.4625999927520752, 0, 0, 1.8769999742507935, 1.4026999473571777, 0, 2.1909000873565674, -0.9945999979972839, -1.80239999294281, 2.1909000873565674, -0.9962000250816345, 1.8015999794006348 ]

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

-180.7488

null

RW1983

kJ/mol

null

1.43

CRC

D

-191.493312

kJ/mol

MOPAC_2031/PM7_reference

Dibutylamine

2,031

0

1

CCCCNCCCC

3.1.0

CCCCNCCCC

2024.03.5

CCCCNCCCC

20240905

[ "PM7" ]

Dibutylamine H=-40.89 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, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

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

[ 0.006200000178068876, -0.0723000019788742, -0.008500000461935997, 1.3257999420166016, 0.6991000175476074, -0.04520000144839287, 2.1647000312805176, 0.4009999930858612, 1.2022000551223755, 3.486599922180176, 1.187399983406067, 1.1648000478744507, 4.3190999031066895, 0.7766000032424927, 2.3201000690460205, 5.573599815368652, 1.5621999502182007, 2.391200065612793, 6.3454999923706055, 1.1486999988555908, 3.656399965286255, 7.706900119781494, 1.8502999544143677, 3.7081000804901123, 8.475000381469727, 1.4474999904632568, 4.9670000076293945, 0.17589999735355377, -1.1539000272750854, 0.043800000101327896, -0.5989999771118164, 0.20829999446868896, 0.8605999946594238, -0.5931000113487244, 0.12380000203847885, -0.9045000076293945, 1.8935999870300293, 0.42989999055862427, -0.95660001039505, 1.1253999471664429, 1.784500002861023, -0.12070000171661377, 1.5943000316619873, 0.6496999859809875, 2.1150999069213867, 2.384000062942505, -0.6832000017166138, 1.2690000534057617, 4.0507001876831055, 0.9413999915122986, 0.23749999701976776, 3.2848000526428223, 2.279400110244751, 1.1432000398635864, 3.794800043106079, 0.8513000011444092, 3.1893999576568604, 6.172800064086914, 1.3245999813079834, 1.4842000007629395, 5.399600028991699, 2.658900022506714, 2.3877999782562256, 5.757199764251709, 1.3858000040054321, 4.561100006103516, 6.47790002822876, 0.04839999973773956, 3.663300037384033, 8.29889965057373, 1.5958000421524048, 2.808199882507324, 7.572500228881836, 2.9482998847961426, 3.683199882507324, 7.927999973297119, 1.7218999862670898, 5.875699996948242, 8.647299766540527, 0.36550000309944153, 5.000800132751465, 9.453399658203125, 1.938599944114685, 5.0100998878479 ]

[ 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, 17, 1, 4, 18, 1, 4, 5, 1, 5, 6, 1, 5, 19, 1, 6, 20, 1, 6, 21, 1, 6, 7, 1, 7, 23, 1, 7, 8, 1, 7, 22, 1, 8, 24, 1, 8, 25, 1, 8, 9, 1, 9, 27, 1, 9, 28, 1, 9, 26, 1 ]

-171.08376

null

NIST

kJ/mol

null

-150.866672

kJ/mol

MOPAC_2032/PM7_reference

Dibutyldisulfide

2,032

0

1

CCCCSSCCCC

3.1.0

CCCCSSCCCC

2024.03.5

CCCCSSCCCC

20240905

[ "PM7" ]

Dibutyldisulfide H=-37.85 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, 16, 16, 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", "S", "S", "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, 1.5281000137329102, 0, 0, 2.0708999633789062, 0, 1.4392999410629272, 3.5966999530792236, 0.004999999888241291, 1.4163000583648682, 4.201600074768066, 0.010700000450015068, 3.152899980545044, 6.193999767303467, 0.11949999630451202, 3.126300096511841, 6.867599964141846, -1.5860999822616577, 2.9941999912261963, 8.39050006866455, -1.5052000284194946, 3.051800012588501, 8.991100311279297, -2.9173998832702637, 2.947999954223633, 10.51710033416748, -2.8594000339508057, 3.004699945449829, -0.40220001339912415, -0.8830000162124634, 0.5095999836921692, -0.4018999934196472, 0.8848999738693237, 0.5065000057220459, -0.39649999141693115, -0.0015999999595806003, -1.0217000246047974, 1.9063999652862549, -0.8833000063896179, -0.5480999946594238, 1.9056999683380127, 0.8841000199317932, -0.5478000044822693, 1.6753000020980835, 0.883400022983551, 1.9803999662399292, 1.679900050163269, -0.8858000040054321, 1.9794000387191772, 3.9828999042510986, -0.8809999823570251, 0.8822000026702881, 3.976300001144409, 0.8938999772071838, 0.8794999718666077, 6.47760009765625, -2.2121999263763428, 3.8178999423980713, 6.535799980163574, -2.0546998977661133, 2.0510001182556152, 8.790800094604492, -0.875, 2.232300043106079, 8.731399536132812, -1.0298999547958374, 3.9939000606536865, 8.607000350952148, -3.555000066757202, 3.7665998935699463, 8.666399955749512, -3.4003000259399414, 2.006999969482422, 10.927599906921387, -2.262700080871582, 2.1821000576019287, 10.8681001663208, -2.4137001037597656, 3.9423999786376953, 10.9552001953125, -3.8615000247955322, 2.9335999488830566 ]

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

-158.3644

null

NIST

kJ/mol

null

-158.234696

kJ/mol

MOPAC_2033/PM7_reference

Dichloroacetylene

2,033

0

1

ClC#CCl

3.1.0

ClC#CCl

2024.03.5

C(#CCl)Cl

20240905

[ "PM7" ]

Dichloroacetylene HR=NIST H=51.0

[ 1, 2, 3, 4 ]

[ 6, 6, 17, 17 ]

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

[ 0, 0, 0, 1.2094000577926636, 0, 0, 2.801300048828125, 0, 0, -1.5916999578475952, 0, 0.027799999341368675 ]

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

213.384

null

NIST

kJ/mol

null

241.036056

kJ/mol

MOPAC_2034/PM7_reference

Dichloroborane (1)

2,034

0

1

ClBCl

3.1.0

ClBCl

2024.03.5

B(Cl)Cl

20240905

[ "SYMMETRY", "PM7" ]

Dichloroborane (1) H=-59.3 HR=NIST

[ 1, 2, 3, 4 ]

[ 5, 1, 17, 17 ]

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

[ 0, 0, 0, 1.1857000589370728, 0, 0, -0.8450999855995178, 0, -1.4993000030517578, -0.8450999855995178, 0, 1.4993000030517578 ]

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

-248.1112

null

NIST

kJ/mol

null

-225.3084

kJ/mol

MOPAC_2035/PM7_reference

Dichlorodimethylsilane

2,035

0

1

C[Si](Cl)(Cl)C

3.1.0

C[Si](C)(Cl)Cl

2024.03.5

C[Si](C)(Cl)Cl

20240905

[ "SYMMETRY", "PM7" ]

Dichlorodimethylsilane HR=CATCH H=-109.5 I=10.79 IR=LLNBS82

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

[ 14, 6, 6, 17, 17, 1, 1, 1, 1, 1, 1 ]

[ "Si", "C", "C", "Cl", "Cl", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.041100025177002, 1.4864000082015991, 0.35339999198913574, 1.041100025177002, -1.486299991607666, -0.35370001196861267, -1.1751999855041504, 0.3799999952316284, -1.5981999635696411, -1.1751999855041504, -0.3799000084400177, 1.5981999635696411, 0.42489999532699585, 2.3740999698638916, 0.5656999945640564, 1.695099949836731, -1.330199956893921, -1.2258000373840332, 1.694200038909912, 1.3351000547409058, 1.2271000146865845, 1.6926000118255615, 1.74590003490448, -0.49570000171661377, 0.42590001225471497, -2.374000072479248, -0.5688999891281128, 1.6920000314712524, -1.7472000122070312, 0.49540001153945923 ]

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

-458.148

null

CATCH

kJ/mol

10.79

null

LLNBS82

eV

null

-432.24904

kJ/mol

MOPAC_2036/PM7_reference

Dichlorofluorborane

2,036

0

1

FB(Cl)Cl

3.1.0

FB(Cl)Cl

2024.03.5

B(F)(Cl)Cl

20240905

[ "SYMMETRY", "PM7" ]

Dichlorofluorborane H=-154 HR=NIST

[ 1, 2, 3, 4 ]

[ 5, 9, 17, 17 ]

[ "B", "F", "Cl", "Cl" ]

[ 0, 0, 0, 1.3121000528335571, 0, 0, -0.8345999717712402, 0, -1.5016000270843506, -0.8345999717712402, 0, 1.5016000270843506 ]

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

-644.336

null

NIST

kJ/mol

null

-642.520144

kJ/mol

MOPAC_2037/PM7_reference

Dichloromethane

2,037

0

1

ClCCl

3.1.0

ClCCl

2024.03.5

C(Cl)Cl

20240905

[ "SYMMETRY", "PM7" ]

Dichloromethane H=-22.96 HR=C&P1970 I=11.3 IR=LLNBS82 S=64.58 CP=12.19

[ 1, 2, 3, 4, 5 ]

[ 1, 6, 1, 17, 17 ]

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

[ 0, 0, 0, 1.1002000570297241, 0, 0, 1.528499960899353, 0, 1.0134999752044678, 1.6612999439239502, 1.437999963760376, -0.8486999869346619, 1.6618000268936157, -1.437399983406067, -0.8493000268936157 ]

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

-96.06464

null

C&P1970

kJ/mol

11.3

null

LLNBS82

eV

270.20272

J/mol/K

51.00296

J/mol/K

null

-76.199008

kJ/mol

MOPAC_2038/PM7_reference

Dichloromethylene

2,038

0

1

Cl[C]Cl

3.1.0

Cl[C-2]Cl

2024.03.5

[C](Cl)Cl

20240905

[ "PM7" ]

Dichloromethylene HR=JANAF86 H=57

[ 1, 2, 3 ]

[ 17, 6, 17 ]

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

[ 0, 0, 0, 1.7230000495910645, 0, 0, 2.3815999031066895, 0, 1.5921000242233276 ]

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

238.488

null

JANAF86

kJ/mol

null

180.70696

kJ/mol

MOPAC_2039/PM7_reference

Dichloromethylsilane

2,039

0

1

C[SiH](Cl)Cl

3.1.0

C[SiH](Cl)Cl

2024.03.5

C[SiH](Cl)Cl

20240905

[ "SYMMETRY", "PM7" ]

Dichloromethylsilane H=-96.0 HR=C&P1970

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

[ 14, 6, 17, 17, 1, 1, 1, 1 ]

[ "Si", "C", "Cl", "Cl", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.8348000049591064, 0, 0, -0.6722999811172485, 0, -1.9074000120162964, -0.6722999811172485, -1.6714999675750732, 0.9187999963760376, -0.4997999966144562, 1.1779999732971191, 0.7064999938011169, 2.2653000354766846, -0.034699998795986176, 1.0226999521255493, 2.2453999519348145, -0.8794000148773193, -0.5425000190734863, 2.2660999298095703, 0.8985000252723694, -0.48890000581741333 ]

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

-401.664

null

C&P1970

kJ/mol

null

-362.547784

kJ/mol

MOPAC_2040/PM7_reference

Dichlorosilane

2,040

0

1

Cl[SiH2]Cl

3.1.0

Cl[SiH2]Cl

2024.03.5

[SiH2](Cl)Cl

20240905

[ "SYMMETRY", "PM7" ]

Dichlorosilane I=11.70 H=-75.3 D=1.18 DR=NLM1967 IR=FHKM1971 HR=RW1983

[ 1, 2, 3, 4, 5 ]

[ 17, 14, 17, 1, 1 ]

[ "Cl", "Si", "Cl", "H", "H" ]

[ 0, 0, 0, 2.0220000743865967, 0, 0, 2.677999973297119, 0, 1.9127000570297241, 2.518399953842163, 1.1855000257492065, -0.6937999725341797, 2.518399953842163, -1.1852999925613403, -0.6942999958992004 ]

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

-315.0552

null

RW1983

kJ/mol

11.7

null

FHKM1971

eV

null

1.18

NLM1967

D

-282.37816

kJ/mol

MOPAC_2041/PM7_reference

Dicyanoacetylene

2,041

0

1

N#CC#CC#N

3.1.0

N#CC#CC#N

2024.03.5

C(#CC#N)C#N

20240905

[ "SHIFT=2", "PM7" ]

Dicyanoacetylene H=126.5 HR=C&P1970

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

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

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

[ 0, 0, 0, 1.159000039100647, 0, 0, 2.531599998474121, 0, 0, 3.7476000785827637, 0, 0, 5.120200157165527, 0, 0, 6.279200077056885, 0, 0.00019999999494757503 ]

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

529.276

null

C&P1970

kJ/mol

null

529.71532

kJ/mol

MOPAC_2042/PM7_reference

Dicyclopentadienyl Niobium(II)

2,042

0

2

[CH]1C=CC=C1.[Nb]C1[CH]C=C[CH]1

3.1.0

[Nb]C1[CH-]C=C[CH-]1.c1cc[cH-]c1

2024.03.5

C1=C[CH]C=C1.C1=C[CH]C([CH]1)[Nb]

20240905

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

Dicyclopentadienyl Niobium(II) H=91.2 HR=PW91D

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

[ 41, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1 ]

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

[ 0, 0, 0, 2.4407999515533447, 0, 0, 1.7316999435424805, 0, 1.2832000255584717, 1.017899990081787, -1.3251999616622925, 1.3657000064849854, 1.3449000120162964, -2.0429999828338623, 0.13130000233650208, 2.1861000061035156, -1.226099967956543, -0.6603999733924866, 3.1424999237060547, 0.7562999725341797, -0.3061999976634979, 2.0130999088287354, 0.6083999872207642, 2.1391000747680664, 0.7089999914169312, -1.8055000305175781, 2.2908999919891357, 1.0898000001907349, -3.0708000659942627, -0.05860000103712082, 2.6252999305725098, -1.5221999883651733, -1.6021000146865845, -2.2400999069213867, 1.1476000547409058, -0.6139000058174133, -2.4400999546051025, -0.010700000450015068, 0.1720999926328659, -1.6348999738693237, 0.10270000249147415, 1.3935999870300293, -0.92330002784729, 1.4332000017166138, 1.3049999475479126, -1.341599941253662, 2.0315001010894775, 0.031099999323487282, -2.749300003051758, 1.3594000339508057, -1.5433000326156616, -3.15939998626709, -0.7897999882698059, -0.008799999952316284, -1.8562999963760376, -0.420199990272522, 2.3206000328063965, -0.5656999945640564, 2.0027999877929688, 2.15910005569458, -1.1093000173568726, 3.0378000736236572, -0.27079999446868896 ]

[ 1, 15, 1, 2, 6, 2, 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, 17, 1, 12, 16, 1, 12, 13, 2, 13, 18, 1, 13, 14, 1, 14, 15, 1, 14, 19, 1, 15, 16, 1, 15, 20, 1, 16, 21, 1 ]

381.5808

null

PW91D

kJ/mol

null

371.899024

kJ/mol

MOPAC_2043/PM7_reference

Diethanolamine

2,043

0

1

OCCNCCO

3.1.0

OCCNCCO

2024.03.5

C(CO)NCCO

20240905

[ "PM7" ]

Diethanolamine H=-94.91 HR=NIST

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

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

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

[ 0, 0, 0, 1.4103000164031982, 0, 0, 1.9249000549316406, 0, 1.4544999599456787, 3.402899980545044, 0.012600000016391277, 1.4055999517440796, 3.9951999187469482, 0.20100000500679016, 2.7474000453948975, 5.515200138092041, 0.39259999990463257, 2.564500093460083, 6.115300178527832, 0.5960000157356262, 3.824899911880493, -0.3492000102996826, 0.8367000222206116, 0.3637999892234802, 1.6614999771118164, -0.9336000084877014, -0.5353999733924866, 1.7929999828338623, 0.8648999929428101, -0.569599986076355, 1.5038000345230103, -0.8665000200271606, 2.0064001083374023, 1.5706000328063965, 0.9143999814987183, 1.9766000509262085, 3.7532999515533447, -0.8445000052452087, 0.9768000245094299, 3.7999000549316406, -0.6410999894142151, 3.444000005722046, 3.5566000938415527, 1.1092000007629395, 3.213599920272827, 6.013599872589111, -0.5214999914169312, 2.1940999031066895, 5.74399995803833, 1.2365000247955322, 1.8909000158309937, 5.826099872589111, 1.4428000450134277, 4.216800212860107 ]

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

-397.10344

null

NIST

kJ/mol

null

-391.551272

kJ/mol

MOPAC_2044/PM7_reference

Diethoxy ethylthiomethane

2,044

0

1

CCOC(SCC)OCC

3.1.0

CCOC(OCC)SCC

2024.03.5

CCOC(OCC)SCC

20240905

[ "PM7" ]

Diethoxy ethylthiomethane H=-104.4 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 ]

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

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

[ 0, 0, 0, 1.8358999490737915, 0, 0, 2.408799886703491, 0, 1.4057999849319458, -0.4302999973297119, 1.7930999994277954, 0.18960000574588776, -0.040699999779462814, 2.1205999851226807, 1.492400050163269, 0.3659000098705292, 3.466900110244751, 1.718500018119812, 0.8312000036239624, 3.46560001373291, 3.1703999042510986, 2.2014999389648438, 0.8737999796867371, -0.5737000107765198, 0.32760000228881836, 2.4793999195098877, -0.7592999935150146, -0.35370001196861267, 3.5120999813079834, -1.47160005569458, 0.7645000219345093, 4.292300224304199, -2.1494998931884766, 2.147900104522705, -0.9027000069618225, -0.559499979019165, 2.1003000736236572, 0.8937000036239624, 1.9711999893188477, 2.087100028991699, -0.8723999857902527, 1.989400029182434, 3.5058999061584473, -0.006200000178068876, 1.3839999437332153, -1.523900032043457, 1.9387999773025513, 0.08709999918937683, 1.180400013923645, 3.7339999675750732, 1.0226000547409058, -0.5001000165939331, 4.130300045013428, 1.5568000078201294, 1.7307000160217285, 2.8499999046325684, 3.297100067138672, 0.06030000001192093, 3.0404999256134033, 3.827899932861328, 1.0575000047683716, 4.479000091552734, 3.515899896621704, -0.9397000074386597, 4.139100074768066, -0.7795000076293945, -1.0270999670028687, 3.0276999473571777, -2.201900005340576, 1.4214999675750732, 3.6180999279022217, -2.717600107192993, 1.3976000547409058, 4.8059000968933105, -1.4155000448226929, 0.3659999966621399, 5.040800094604492, -2.8420000076293945 ]

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

-436.8096

null

NIST

kJ/mol

null

-428.864184

kJ/mol

MOPAC_2045/PM7_reference

Diethyl antimony chloride

2,045

0

1

CC[Sb](CC)Cl

3.1.0

CC[Sb](Cl)CC

2024.03.5

CC[Sb](CC)Cl

20240905

[ "PM7" ]

Diethyl antimony chloride H=-30.1 HR=PW91D D=3.4 DR=PW91D

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

[ 51, 17, 6, 6, 1, 6, 1, 6, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "Sb", "Cl", "C", "C", "H", "C", "H", "C", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 2.3385000228881836, 0, 0, -0.2151000052690506, 0, -2.1812000274658203, -0.21539999544620514, -2.177000045776367, 0.12330000102519989, -1.260699987411499, -0.3287999927997589, -2.4182000160217285, 0.0763000026345253, 1.2848000526428223, -2.977400064468384, 0.4496000111103058, -0.8087000250816345, -2.588099956512451, 0.21559999883174896, -2.9089999198913574, 1.4076000452041626, -1.2932000160217285, -2.4189000129699707, -0.07100000232458115, 0.35089999437332153, -2.6335999965667725, -0.7311999797821045, -0.04439999908208847, 1.0841000080108643, -4.055300235748291, -0.607200026512146, 2.115600109100342, -2.7506000995635986, 1.106600046157837, 1.6576000452041626, -2.8650999069213867, -0.3682999908924103, -2.6342999935150146, 2.298099994659424, 0.06870000064373016, -3.9944000244140625, 1.280400037765503, 1.281999945640564, -2.786099910736084, 1.6556999683380127 ]

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

-125.9384

null

PW91D

kJ/mol

null

3.4

PW91D

D

-99.052016

kJ/mol

MOPAC_2046/PM7_reference

Diethyl bismuth chloride

2,046

0

1

CC[Bi](CC)Cl

3.1.0

CC[Bi](Cl)CC

2024.03.5

CC[Bi](CC)Cl

20240905

[ "PM7" ]

Diethyl bismuth chloride H=-8.7 HR=PW91D D=5.2 DR=PW91D

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

[ 83, 17, 6, 6, 1, 6, 1, 6, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "Bi", "Cl", "C", "C", "H", "C", "H", "C", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 2.398200035095215, 0, 0, -0.09279999881982803, 0, -2.3350000381469727, -0.09120000153779984, -2.320199966430664, 0.2639999985694885, 0.5796999931335449, -0.8008999824523926, -2.670099973678589, -1.4946999549865723, -0.16779999434947968, -2.874300003051758, 0.3564000129699707, 0.9584000110626221, -2.626800060272217, -1.489400029182434, -2.8796000480651855, 0.13169999420642853, 0.5939000248908997, -2.740600109100342, -0.484499990940094, 0.3393999934196472, -2.501199960708618, 1.257200002670288, -1.4838000535964966, -0.12060000002384186, -3.9756999015808105, -1.9392000436782837, -1.1374000310897827, -2.615799903869629, -2.1849000453948975, 0.6169999837875366, -2.5418999195098877, -1.919600009918213, -2.725399971008301, -0.8661999702453613, -1.476699948310852, -3.9697999954223633, 0.2948000133037567, -2.193000078201294, -2.4684998989105225, 0.8658000230789185 ]

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

-36.4008

null

PW91D

kJ/mol

null

5.2

PW91D

D

-9.049992

kJ/mol

MOPAC_2047/PM7_reference

Diethyl cadmium

2,047

0

1

CC[Cd]CC

3.1.0

CC[Cd]CC

2024.03.5

CC[Cd]CC

20240905

[ "SYMMETRY", "PM7" ]

Diethyl cadmium H=25.5 HR=C&P1970 I=8.2 IR=LLNBS82

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

[ 6, 6, 48, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

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

[ 0, 0, 0, 1.516700029373169, 0, 0, 2.450500011444092, 0, 1.9444999694824219, 3.418100118637085, 0, 3.872499942779541, 4.934999942779541, 0, 3.8459999561309814, 5.323400020599365, 0.02889999933540821, 4.874899864196777, 5.3506999015808105, 0.871399998664856, 3.3254001140594482, 5.349599838256836, -0.8996999859809875, 3.375, 2.996500015258789, 0.9075000286102295, 4.327400207519531, 2.99399995803833, -0.9027000069618225, 4.333099842071533, 1.9500000476837158, -0.9046000242233276, -0.4494999945163727, 1.9498000144958496, 0.9042999744415283, -0.45010000467300415, -0.4235000014305115, 0.8888999819755554, 0.48339998722076416, -0.42419999837875366, -0.8830000162124634, 0.4936000108718872, -0.37059998512268066, -0.005900000222027302, -1.0358999967575073 ]

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

106.692

null

C&P1970

kJ/mol

8.2

null

LLNBS82

eV

null

110.022464

kJ/mol

MOPAC_2048/PM7_reference

Diethyl ether

2,048

0

1

CCOCC

3.1.0

CCOCC

2024.03.5

CCOCC

20240905

[ "PM7" ]

Diethyl ether D=1.15 H=-60.3 HR=C&P1970 I=9.6 IR=LLNBS82 DR=NLM1967

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

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

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

[ 0, 0, 0, 1.5254000425338745, 0, 0, 1.86899995803833, 0, 1.3804999589920044, 3.2734999656677246, 0.0031999999191612005, 1.604099988937378, 3.412899971008301, 0.007000000216066837, 3.12280011177063, 4.462800025939941, 0.0071000000461936, 3.4291000366210938, 2.9242000579833984, -0.8722000122070312, 3.5625998973846436, 2.9260001182556152, 0.8892999887466431, 3.558199882507324, 3.717600107192993, 0.9045000076293945, 1.1461999416351318, 3.720400094985962, -0.8992000222206116, 1.1506999731063843, 1.9399000406265259, -0.902999997138977, -0.48190000653266907, 1.940000057220459, 0.9014000296592712, -0.48410001397132874, -0.4007999897003174, -0.0013000000035390258, -1.0176000595092773, -0.3912000060081482, 0.8815000057220459, 0.5246000289916992, -0.39149999618530273, -0.8802000284194946, 0.5266000032424927 ]

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

-252.2952

null

C&P1970

kJ/mol

9.6

null

LLNBS82

eV

null

1.15

NLM1967

D

-246.274424

kJ/mol

MOPAC_2049/PM7_reference

Diethyl ketone

2,049

0

1

CCC(=O)CC

3.1.0

CCC(=O)CC

2024.03.5

CCC(=O)CC

20240905

[ "PM7" ]

Diethyl ketone H=-61.6 HR=G3-99

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

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

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

[ 0, 0, 0, 1.5253000259399414, 0, 0, 2.0664000511169434, 0, 1.4111000299453735, 3.574399948120117, 0.004900000058114529, 1.5318000316619873, 4.007400035858154, 0, 2.993299961090088, 1.3463000059127808, -0.0034000000450760126, 2.3752999305725098, -0.3984000086784363, -0.8809999823570251, 0.5213000178337097, -0.39820000529289246, 0.8769999742507935, 0.5281000137329102, -0.40529999136924744, 0.004100000020116568, -1.016700029373169, 1.9078999757766724, -0.8828999996185303, -0.5498999953269958, 1.9072999954223633, 0.8841000199317932, -0.5486000180244446, 3.993799924850464, -0.8741000294685364, 1.003100037574768, 3.986599922180176, 0.8928999900817871, 1.0123000144958496, 3.620300054550171, 0.8788999915122986, 3.526400089263916, 3.6143999099731445, -0.8790000081062317, 3.522200107574463, 5.097400188446045, -0.004100000020116568, 3.0934998989105225 ]

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

-257.7344

null

G3-99

kJ/mol

null

-264.855568

kJ/mol

MOPAC_2050/PM7_reference

Diethyl malonate

2,050

0

1

CCOC(=O)CC(=O)OCC

3.1.0

CCOC(=O)CC(=O)OCC

2024.03.5

CCOC(=O)CC(=O)OCC

20240905

[ "PM7" ]

Diethyl malonate H=-190.1 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 ]

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

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

[ 0, 0, 0, 1.5029000043869019, 0, 0, 2.011899948120117, 0, 1.4148999452590942, 1.784000039100647, -0.8148999810218811, 2.268699884414673, -0.7285000085830688, 0.7598999738693237, 0.5795999765396118, -0.4440000057220459, -0.9919000267982483, -0.8029999732971191, -1.8733999729156494, -1.1345000267028809, -0.8999999761581421, -2.0589001178741455, -2.2923998832702637, -1.8652000427246094, 2.820499897003174, 1.06659996509552, 1.597100019454956, 3.371799945831299, 1.2239999771118164, 2.917799949645996, 4.173399925231934, 2.5109000205993652, 2.8259999752044678, 1.9108999967575073, -0.8894000053405762, -0.5379999876022339, 1.8697999715805054, 0.8913000226020813, -0.5644999742507935, -2.2685999870300293, -1.3442000150680542, 0.10999999940395355, -2.2964999675750732, -0.18569999933242798, -1.2731000185012817, -1.625, -2.0699000358581543, -2.848599910736084, -1.5649000406265259, -3.202199935913086, -1.496500015258789, -3.1214001178741455, -2.5206000804901123, -2.0083999633789062, 3.992300033569336, 0.3393999934196472, 3.1429998874664307, 2.5373001098632812, 1.284500002861023, 3.6393001079559326, 3.5336999893188477, 3.3605000972747803, 2.549799919128418, 4.959000110626221, 2.4412999153137207, 2.062299966812134, 4.652400016784668, 2.746999979019165, 3.7832000255584717 ]

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

-795.3784

null

NIST

kJ/mol

null

-796.897192

kJ/mol

MOPAC_2051/PM7_reference

Diethyl peroxide

2,051

0

1

CCOOCC

3.1.0

CCOOCC

2024.03.5

CCOOCC

20240905

[ "NOINTER", "NOXYZ", "PM7" ]

Diethyl peroxide H=-46.1 HR=C&P1970

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

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

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

[ -0.026000000536441803, -0.04089999943971634, -0.06620000302791595, 1.4521000385284424, -0.3587000072002411, -0.2567000091075897, 2.2360999584198, 0.8144000172615051, -0.21649999916553497, 2.118499994277954, 1.4127000570297241, -1.5266000032424927, 2.164099931716919, 2.808500051498413, -1.3202999830245972, 0.819100022315979, 3.339400053024292, -0.8396000266075134, 0.826200008392334, 4.429299831390381, -0.742900013923645, 0.564300000667572, 2.9138998985290527, 0.14000000059604645, 0.013000000268220901, 3.063499927520752, -1.5293999910354614, 2.425100088119507, 3.1770999431610107, -2.3315999507904053, 2.981100082397461, 3.0662999153137207, -0.623199999332428, 1.8704999685287476, -0.9402999877929688, 0.5881999731063843, 1.63510000705719, -0.9110999703407288, -1.1959999799728394, -0.40130001306533813, 0.5669999718666077, -0.9002000093460083, -0.6301000118255615, -0.9514999985694885, -0.013000000268220901, -0.193900004029274, 0.5338000059127808, 0.8519999980926514 ]

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

-192.8824

null

C&P1970

kJ/mol

null

-181.50192

kJ/mol

MOPAC_2052/PM7_reference

Diethyl sulfate

2,052

0

1

CCOS(OCC)([O])[O]

3.1.0

CCO[S+2]([O-])([O-])OCC

2024.03.5

CCOS([O])([O])OCC

20240905

[ "PM7" ]

Diethyl sulfate H=-180.7 HR=NIST

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

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

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

[ -0.19359999895095825, 0.22789999842643738, 0.25450000166893005, 2.475399971008301, 0.3296000063419342, 0.1906999945640564, 3.3101000785827637, 2.5766000747680664, -0.9818000197410583, 2.26419997215271, 1.2346999645233154, 1.2908999919891357, 3.253700017929077, -0.8626999855041504, 0.3303000032901764, -0.3257000148296356, -0.5896999835968018, 1.5300999879837036, 4.517300128936768, 2.8494999408721924, -0.09799999743700027, 1.0044000148773193, -0.06989999860525131, -0.4372999966144562, 3.059999942779541, 1.1866999864578247, -1.0894999504089355, -0.947700023651123, -0.06549999862909317, -0.5073999762535095, -0.25760000944137573, 1.31659996509552, 0.4408000111579895, 2.399399995803833, 3.099100112915039, -0.6342999935150146, 3.5027999877929688, 2.835400104522705, -2.045300006866455, -1.3598999977111816, -0.593999981880188, 1.891700029373169, 0.296999990940094, -0.19120000302791595, 2.344899892807007, -0.03229999914765358, -1.636299967765808, 1.3676999807357788, 4.905600070953369, 3.862600088119507, -0.24969999492168427, 5.335700035095215, 2.149899959564209, -0.3167000114917755, 4.276700019836426, 2.751699924468994, 0.9717000126838684 ]

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

-756.0488

null

NIST

kJ/mol

null

-750.956872

kJ/mol

MOPAC_2053/PM7_reference

Diethyl sulfite

2,053

0

1

CCOS(=O)OCC

3.1.0

CCO[S+2](=O)OCC

2024.03.5

CCOS(=O)OCC

20240905

[ "PM7" ]

Diethyl sulfite H=-131.9 HR=NIST

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

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

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

[ -0.05460000038146973, -0.00019999999494757503, 0.0674000009894371, 1.451200008392334, 0.6735000014305115, 0.21960000693798065, 1.0369000434875488, 2.257200002670288, 0.5184999704360962, -0.8773000240325928, 0.10859999805688858, -1.0708999633789062, 0.9574999809265137, 3.264400005340576, -0.4611000120639801, 2.037400007247925, 0.6556000113487244, -1.122499942779541, -1.9766000509262085, 1.126099944114685, -0.7843999862670898, 2.348599910736084, 3.7146999835968018, -0.8888999819755554, -1.2818000316619873, -0.9175999760627747, -1.1875, -0.28700000047683716, 0.36500000953674316, -1.9706000089645386, 0.4108000099658966, 4.067500114440918, 0.0763000026345253, 0.35339999198913574, 2.9163999557495117, -1.319200038909912, -2.6466000080108643, 1.2436000108718872, -1.641700029373169, -1.562000036239624, 2.11080002784729, -0.5372999906539917, -2.577500104904175, 0.8181999921798706, 0.08169999718666077, 2.3034000396728516, 4.635799884796143, -1.4785000085830688, 2.847599983215332, 2.9512999057769775, -1.506100058555603, 2.990299940109253, 3.900399923324585, -0.019200000911951065 ]

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

-551.8696

null

NIST

kJ/mol

null

-570.442376

kJ/mol

MOPAC_2054/PM7_reference

Diethyl sulfone

2,054

0

1

CCS(=O)(=O)CC

3.1.0

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

2024.03.5

CCS(=O)(=O)CC

20240905

[ "PM7" ]

Diethyl sulfone H=-102.5 HR=C&P1970

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

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

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

[ 0, 0, 0, 1.8037999868392944, 0, 0, 2.3429999351501465, 0, 1.4244999885559082, -0.4205000102519989, -0.004399999976158142, -1.753999948501587, -1.9315999746322632, -0.0038999998942017555, -1.9457000494003296, -0.44269999861717224, -1.2574000358581543, 0.5648999810218811, -0.44190001487731934, 1.260599970817566, 0.5583000183105469, 2.184499979019165, -0.8848000168800354, -0.5422000288963318, 2.1842000484466553, 0.8848999738693237, -0.5422999858856201, 2.021399974822998, 0.8870000243186951, 1.9918999671936035, 2.0192999839782715, -0.8855999708175659, 1.992900013923645, 3.440500020980835, -0.0013000000035390258, 1.431399941444397, 0.01850000023841858, 0.8787999749183655, -2.2527999877929688, 0.017500000074505806, -0.8907999992370605, -2.248199939727783, -2.407599925994873, 0.8848000168800354, -1.5032999515533447, -2.194499969482422, -0.008200000040233135, -3.0113000869750977, -2.40939998626709, -0.8878999948501587, -1.4958000183105469 ]

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

-428.86

null

C&P1970

kJ/mol

null

-413.036112

kJ/mol

MOPAC_2055/PM7_reference

Diethyl sulfoxide

2,055

0

1

CCS(=O)CC

3.1.0

CC[S+2](=O)CC

2024.03.5

CCS(=O)CC

20240905

[ "PM7" ]

Diethyl sulfoxide H=-49.1 HR=C&P1970

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

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

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

[ -0.014600000344216824, -0.017000000923871994, -0.04010000079870224, 1.823799967765808, 0.13819999992847443, 0.01810000091791153, -0.49380001425743103, 1.764299988746643, 0.06440000236034393, -0.37209999561309814, -0.5802000164985657, 1.2877999544143677, 2.397200107574463, 0.4203000068664551, -1.3568999767303467, -0.8485999703407288, 2.308500051498413, -1.3068000078201294, 2.1389000415802, 0.9003999829292297, 0.7491999864578247, 2.2114999294281006, -0.8179000020027161, 0.4203999936580658, -1.3614000082015991, 1.8286000490188599, 0.7498999834060669, 0.2904999852180481, 2.3726000785827637, 0.541100025177002, 3.4967000484466553, 0.4327999949455261, -1.3220000267028809, -1.2157000303268433, 3.342900037765503, -1.229599952697754, 2.1226999759674072, -0.3456000089645386, -2.0947999954223633, 2.087899923324585, 1.3952000141143799, -1.753600001335144, 0.010300000198185444, 2.333899974822998, -1.9881999492645264, -1.646299958229065, 1.732100009918213, -1.795699954032898 ]

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

-205.4344

null

C&P1970

kJ/mol

null

-197.2756

kJ/mol

MOPAC_2056/PM7_reference

Diethyl thioether

2,056

0

1

CCSCC

3.1.0

CCSCC

2024.03.5

CCSCC

20240905

[ "PM7" ]

Diethyl thioether H=-19.89,0.19 HR=C&P1970 S=87.98 CP=27.96

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

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

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

[ -0.012900000438094139, -0.08129999786615372, 0.08020000159740448, 1.5046000480651855, -0.02710000053048134, 0.058400001376867294, 2.152400016784668, 1.691100001335144, 0.08399999886751175, 1.9794000387191772, 2.1803998947143555, 1.8453999757766724, 3.0725998878479004, 1.5999000072479248, 2.7253000736236572, 2.990999937057495, 1.980299949645996, 3.753000020980835, 4.077899932861328, 1.8628000020980835, 2.3671998977661133, 3.02620005607605, 0.5055999755859375, 2.7846999168395996, 0.9799000024795532, 1.892699956893921, 2.217099905014038, 2.0109000205993652, 3.2878000736236572, 1.8559999465942383, 1.9318000078201294, -0.6014999747276306, 0.8996000289916992, 1.9038000106811523, -0.48510000109672546, -0.8682000041007996, -0.3675999939441681, -1.1174999475479126, -0.010900000110268593, -0.46070000529289246, 0.48420000076293945, -0.7490000128746033, -0.43549999594688416, 0.3199000060558319, 1.0098999738693237 ]

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

-83.21976

0.79496

C&P1970

kJ/mol

null

368.10832

J/mol/K

116.98464

J/mol/K

null

-82.742784

kJ/mol

MOPAC_2057/PM7_reference

Diethyl zinc

2,057

0

1

CC[Zn]CC

3.1.0

CC[Zn]CC

2024.03.5

CC[Zn]CC

20240905

[ "PM7" ]

Diethyl zinc H=13.3 D=0 I=8.6 HR=NIST IR=LLNBS82 DR=MCC1974

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

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

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

[ 0, 0, 0, 1.5163999795913696, 0, 0, 2.314199924468994, 0, 1.8389999866485596, 3.117300033569336, 0, 3.6765999794006348, 4.5416998863220215, 0.5214999914169312, 3.705699920654297, 5.21750020980835, -0.0786999985575676, 3.0857999324798584, 4.9471001625061035, 0.49619999527931213, 4.72730016708374, 4.610400199890137, 1.5616999864578247, 3.367300033569336, 3.0597000122070312, -1.031999945640564, 4.026899814605713, 2.4516000747680664, 0.6090999841690063, 4.29010009765625, 1.9212000370025635, 0.8848999738693237, -0.49480000138282776, 1.9213999509811401, -0.8838000297546387, -0.4964999854564667, -0.3926999866962433, -0.007799999788403511, -1.0268000364303589, -0.41510000824928284, 0.8901000022888184, 0.4869000017642975, -0.41589999198913574, -0.8820000290870667, 0.5006999969482422 ]

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

55.6472

null

NIST

kJ/mol

8.6

null

LLNBS82

eV

null

0

MCC1974

D

22.88648

kJ/mol

MOPAC_2058/PM7_reference

Diethylberyllium

2,058

0

1

CC[Be]CC

3.1.0

CC[Be]CC

2024.03.5

[Be](CC)CC

20240905

[ "PM7" ]

Diethylberyllium I=9.46 IR=CCG1970

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

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

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

[ 0, 0, 0, 1.516700029373169, 0, 0, 1.993299961090088, 0, 1.5329999923706055, 2.469899892807007, 0, 3.065999984741211, 2.0425000190734863, 1.3240000009536743, 3.669800043106079, 2.324700117111206, 1.3824000358581543, 4.729700088500977, 0.9562000036239624, 1.4664000272750854, 3.619499921798706, 2.51419997215271, 2.175800085067749, 3.16510009765625, 3.55430006980896, -0.14149999618530273, 3.0964999198913574, 2.0095999240875244, -0.8560000061988831, 3.5690999031066895, 1.9342000484466553, -0.8808000087738037, -0.4968000054359436, 1.9330999851226807, 0.8853999972343445, -0.4900999963283539, -0.39320001006126404, -0.0005000000237487257, -1.0255000591278076, -0.4097000062465668, 0.8863000273704529, 0.49950000643730164, -0.41029998660087585, -0.8851000070571899, 0.5009999871253967 ]

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

null

9.46

null

CCG1970

eV

null

-273.25704

kJ/mol

MOPAC_2059/PM7_reference

Diethylcyanamide

2,059

0

1

CCN(C#N)CC

3.1.0

CCN(C#N)CC

2024.03.5

CCN(CC)C#N

20240905

[ "PM7" ]

Diethylcyanamide H=15.2 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, 7, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

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

[ 0, 0, 0, 1.489799976348877, 0, 0, 2.0197999477386475, 0, 1.4328999519348145, -0.5835000276565552, -0.15790000557899475, -1.3615000247955322, -2.1043999195098877, -0.27549999952316284, -1.2791999578475952, -0.5467000007629395, 1.0242999792099, 0.7164000272750854, -1.0544999837875366, 1.8121000528335571, 1.4039000272750854, 1.9036999940872192, 0.8589000105857849, -0.5716999769210815, 1.809000015258789, -0.9327999949455261, -0.5210999846458435, 1.8069000244140625, 0.9430999755859375, 1.9536000490188599, 1.5616999864578247, -0.8033999800682068, 2.0276999473571777, 3.1054000854492188, -0.1500999927520752, 1.451300024986267, -0.2906999886035919, 0.6758999824523926, -2.0360000133514404, -0.15399999916553497, -1.0964000225067139, -1.784000039100647, -2.576200008392334, 0.6618000268936157, -0.9555000066757202, -2.4065001010894775, -1.0501999855041504, -0.5597000122070312, -2.5318000316619873, -0.5414000153541565, -2.2527999877929688 ]

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

63.5968

null

NIST

kJ/mol

null

79.742856

kJ/mol

MOPAC_2060/PM7_reference

Diethylmercury

2,060

0

1

CC[Hg]CC

3.1.0

CC[Hg]CC

2024.03.5

CC[Hg]CC

20240905

[ "PM7" ]

Diethylmercury H=17.8 HR=WEPS1982 I=8.45 IR=FUNK1976

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

[ 6, 6, 80, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

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

[ 0, 0, 0, 1.5240999460220337, 0, 0, 2.3729000091552734, 0, 1.9118000268936157, 3.2216999530792236, 0, 3.823699951171875, 2.2039999961853027, 0.10769999772310257, 4.952899932861328, 2.7160000801086426, 0.10450000315904617, 5.926000118255615, 1.4974000453948975, -0.730400025844574, 4.969299793243408, 1.6188000440597534, 1.0338000059127808, 4.911399841308594, 3.945199966430664, 0.8349000215530396, 3.896399974822998, 3.8206000328063965, -0.9225999712944031, 3.9511001110076904, 1.8937000036239624, 0.8816999793052673, -0.5583999752998352, 1.8954999446868896, -0.8808000087738037, -0.5587999820709229, -0.37929999828338623, -0.006899999920278788, -1.031999945640564, -0.4244999885559082, 0.8884000182151794, 0.48249998688697815, -0.4253999888896942, -0.8812999725341797, 0.4943999946117401 ]

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

74.4752

null

WEPS1982

kJ/mol

8.45

null

FUNK1976

eV

null

52.078248

kJ/mol

MOPAC_2061/PM7_reference

Diethylphosphine

2,061

0

1

CCPCC

3.1.0

CCPCC

2024.03.5

CCPCC

20240905

[ "PULAY", "PM7" ]

Diethylphosphine HR=YK1964 H=-25

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

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

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

[ 0, 0, 0, 1.5392999649047852, 0, 0, 2.3422000408172607, 0, 1.736799955368042, 4.204999923706055, -0.2655999958515167, 1.3912999629974365, 5.0609002113342285, -0.5449000000953674, 2.639899969100952, 6.1194000244140625, -0.6164000034332275, 2.3447000980377197, 4.815400123596191, -1.4907000064849854, 3.142699956893921, 5.008200168609619, 0.2531999945640564, 3.3977999687194824, 4.605599880218506, 0.6621999740600586, 0.8912000060081482, 4.369800090789795, -1.0931999683380127, 0.6531000137329102, 1.9205000400543213, -1.319100022315979, 2.2887001037597656, 1.8969000577926636, -0.8657000064849854, -0.6159999966621399, 1.8898999691009521, 0.920199990272522, -0.5493000149726868, -0.3621000051498413, 0.06909999996423721, -1.0377000570297241, -0.44110000133514404, 0.8561999797821045, 0.5353999733924866, -0.44279998540878296, -0.9128999710083008, 0.4221999943256378 ]

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

-104.6

null

YK1964

kJ/mol

null

-98.813528

kJ/mol

MOPAC_2062/PM7_reference

Diethylselenium

2,062

0

1

CC[Se]CC

3.1.0

CC[Se]CC

2024.03.5

CC[Se]CC

20240905

[ "PM7" ]

Diethylselenium H=-21.9 HR=PW91D

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

[ 6, 6, 34, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

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

[ 0, 0, 0, 1.5113999843597412, 0, 0, 2.1117000579833984, 0, 1.878000020980835, 4.052700042724609, -0.05649999901652336, 1.5358999967575073, 4.75570011138916, -0.022199999541044235, 2.873500108718872, 5.8470001220703125, -0.06239999830722809, 2.7472000122070312, 4.474599838256836, -0.8729000091552734, 3.5088999271392822, 4.530700206756592, 0.8956000208854675, 3.4333999156951904, 4.304800033569336, 0.8030999898910522, 0.910099983215332, 4.263700008392334, -0.9715999960899353, 0.9771000146865845, 1.9278000593185425, -0.8880000114440918, -0.48190000653266907, 1.9286999702453613, 0.8883000016212463, -0.48069998621940613, -0.3950999975204468, 0.00419999985024333, -1.0259000062942505, -0.41190001368522644, 0.8834999799728394, 0.5060999989509583, -0.41190001368522644, -0.887499988079071, 0.4991999864578247 ]

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

-91.6296

null

PW91D

kJ/mol

null

-105.08116

kJ/mol

MOPAC_2063/PM7_reference

Diethylsilane

2,063

0

1

CC[SiH2]CC

3.1.0

CC[SiH2]CC

2024.03.5

CC[SiH2]CC

20240905

[ "SYMMETRY", "PM7" ]

Diethylsilane H=-43.6 HR=P&R1977

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

[ 6, 6, 14, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

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

[ 0, 0, 0, 1.5326000452041626, 0, 0, 2.3529999256134033, 0, 1.68340003490448, 4.206999778747559, -0.005100000184029341, 1.4190000295639038, 5.066199779510498, -0.0052999998442828655, 2.6881000995635986, 6.1417999267578125, -0.010300000198185444, 2.461400032043457, 4.885300159454346, -0.8921999931335449, 3.312000036239624, 4.8927001953125, 0.8862000107765198, 3.307300090789795, 4.483500003814697, 0.8809000253677368, 0.7957000136375427, 4.479000091552734, -0.8942000269889832, 0.7982000112533569, 1.9535000324249268, -1.1826000213623047, 2.428800106048584, 1.9586999416351318, 1.1858999729156494, 2.426300048828125, 1.893399953842163, -0.8878999948501587, -0.5756999850273132, 1.8941999673843384, 0.8873000144958496, -0.5760999917984009, -0.4153999984264374, -0.0017999999690800905, -1.017799973487854, -0.4153999984264374, 0.8901000022888184, 0.4936000108718872, -0.4153999984264374, -0.8883000016212463, 0.4968000054359436 ]

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

-182.4224

null

P&R1977

kJ/mol

null

-118.415568

kJ/mol

MOPAC_2064/PM7_reference

Diethyltin dihydride

2,064

0

1

CC[SnH2]CC

3.1.0

CC[SnH2]CC

2024.03.5

CC[SnH2]CC

20240905

[ "PULAY", "PM7" ]

Diethyltin dihydride H=11.0 HR=WEPS1982

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

[ 50, 6, 6, 1, 1, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

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

[ 0, 0, 0, 2.1584999561309814, 0, 0, -0.5931000113487244, 2.0743000507354736, 0, -0.5788999795913696, -0.7766000032424927, 1.4033000469207764, -0.5788000226020813, -0.775600016117096, -1.4038000106811523, 2.827899932861328, -1.371000051498413, -0.020099999383091927, -2.0922999382019043, 2.353100061416626, 0.008200000040233135, 2.4990999698638916, 0.5853000283241272, -0.8661999702453613, 2.499500036239624, 0.5601999759674072, 0.8823999762535095, -0.13750000298023224, 2.5553998947143555, -0.8781999945640564, -0.12729999423027039, 2.558199882507324, 0.8705000281333923, 2.572499990463257, -1.9479000568389893, -0.916100025177002, 3.9212000370025635, -1.267899990081787, -0.016200000420212746, 2.5690999031066895, -1.976199984550476, 0.85589998960495, -2.589200019836426, 1.9465999603271484, 0.8962000012397766, -2.2802000045776367, 3.43530011177063, 0.010300000198185444, -2.5982000827789307, 1.9485000371932983, -0.8754000067710876 ]

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

46.024

null

WEPS1982

kJ/mol

null

61.56756

kJ/mol

MOPAC_2065/PM7_reference

Difluorine oxide

2,065

0

1

FOF

3.1.0

FOF

2024.03.5

O(F)F

20240905

[ "PM7" ]

Difluorine oxide D=.30 I=13.26 H=5.9 HR=JANAF86 DR=MCC1963 IR=BRKB1972 S=59.15 CP=10.35

[ 1, 2, 3 ]

[ 9, 8, 9 ]

[ "F", "O", "F" ]

[ 0, 0, 0, 1.408400058746338, 0, 0, 1.6377999782562256, 0, 1.3896000385284424 ]

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

24.6856

null

JANAF86

kJ/mol

13.26

null

BRKB1972

eV

247.4836

J/mol/K

43.3044

J/mol/K

0.3

MCC1963

D

14.597976

kJ/mol

MOPAC_2066/PM7_reference

Difluoro nitrogen, anion

2,066

-1

1

[F-][N]F

3.1.0

F[N-]F

2024.03.5

[N](F)F

20240905

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

Difluoro nitrogen, anion H=-29.5 HR=HF1974

[ 1, 2, 3 ]

[ 9, 7, 9 ]

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

[ 0, 0, 0, 1.3743000030517578, 0, 0, 1.627500057220459, 0, 1.3508000373840332 ]

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

-123.428

null

HF1974

kJ/mol

null

-69.05692

kJ/mol

MOPAC_2067/PM7_reference

Difluoroacetylene

2,067

0

1

FC#CF

3.1.0

FC#CF

2024.03.5

C(#CF)F

20240905

[ "PM7" ]

Difluoroacetylene H=5 I=11.2 IR=LLNBS82 HR=JANAF86

[ 1, 2, 3, 4 ]

[ 6, 6, 9, 9 ]

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

[ 0, 0, 0, 1.2030999660491943, 0, 0, 2.4800000190734863, 0, 0, -1.2767000198364258, 0, 0.022299999371170998 ]

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

20.92

null

JANAF86

kJ/mol

11.2

null

LLNBS82

eV

null

-23.99524

kJ/mol

MOPAC_2068/PM7_reference

Difluoroborane (1)

2,068

0

1

FBF

3.1.0

FBF

2024.03.5

B(F)F

20240905

[ "SYMMETRY", "PM7" ]

Difluoroborane (1) H=-175.4 HR=NIST

[ 1, 2, 3, 4 ]

[ 5, 1, 9, 9 ]

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

[ 0, 0, 0, 1.1928999423980713, 0, 0, -0.7333999872207642, 0, -1.0985000133514404, -0.7333999872207642, 0, 1.0985000133514404 ]

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

-733.8736

null

NIST

kJ/mol

null

-716.4054

kJ/mol

MOPAC_2069/PM7_reference

Difluorochloromethane

2,069

0

1

FC(Cl)F

3.1.0

FC(F)Cl

2024.03.5

C(F)(F)Cl

20240905

[ "PM7" ]

Difluorochloromethane H=-115.6 HR=C&P1970 I=12.6 IR=LLNBS82

[ 1, 2, 3, 4, 5 ]

[ 1, 6, 17, 9, 9 ]

[ "H", "C", "Cl", "F", "F" ]

[ 0, 0, 0, 1.1260000467300415, 0, 0, 1.7410999536514282, 0, 1.6679999828338623, 1.6628999710083008, 1.0506999492645264, -0.620199978351593, 1.663599967956543, -1.0498000383377075, -0.6208999752998352 ]

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

-483.6704

null

C&P1970

kJ/mol

12.6

null

LLNBS82

eV

null

-465.444896

kJ/mol

MOPAC_2070/PM7_reference

Difluorodibromomethane

2,070

0

1

FC(Br)(Br)F

3.1.0

FC(F)(Br)Br

2024.03.5

C(F)(F)(Br)Br

20240905

[ "SYMM", "PM7" ]

Difluorodibromomethane D=0.66 I=11.18 IR=LLNBS82 DR=CRC S=77.75 CP=18.40

[ 1, 2, 3, 4, 5 ]

[ 9, 6, 9, 35, 35 ]

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

[ 0, 0, 0, 1.3236000537872314, 0, 0, 1.6820000410079956, 1.2740999460220337, 0, 1.9565000534057617, -0.8324000239372253, -1.6390000581741333, 1.9565000534057617, -0.8324000239372253, 1.6390000581741333 ]

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

null

11.18

null

LLNBS82

eV

325.306

J/mol/K

76.9856

J/mol/K

0.66

CRC

D

-397.011392

kJ/mol

MOPAC_2071/PM7_reference

Difluorodichloromethane

2,071

0

1

FC(Cl)(Cl)F

3.1.0

FC(F)(Cl)Cl

2024.03.5

C(F)(F)(Cl)Cl

20240905

[ "SYMMETRY", "PM7" ]

Difluorodichloromethane H=-117.5 HR=JANAF86 I=12.3 IR=LLNBS82

[ 1, 2, 3, 4, 5 ]

[ 6, 17, 17, 9, 9 ]

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

[ 1, 0, 0, 0.023000000044703484, 1.4579999446868896, 0, 0.023000000044703484, -1.4579999446868896, 0, 1.797700047492981, 0, 1.0577000379562378, 1.797700047492981, 0, -1.0577000379562378 ]

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

-491.62

null

JANAF86

kJ/mol

12.3

null

LLNBS82

eV

null

-502.653208

kJ/mol

MOPAC_2072/PM7_reference

Difluorohydroxyborane (1)

2,072

0

1

OB(F)F

3.1.0

OB(F)F

2024.03.5

B(O)(F)F

20240905

[ "PM7" ]

Difluorohydroxyborane (1) H=-259.0 HR=NIST

[ 1, 2, 3, 4, 5 ]

[ 5, 8, 9, 9, 1 ]

[ "B", "O", "F", "F", "H" ]

[ 0, 0, 0, 1.3791999816894531, 0, 0, -0.6218000054359436, 0, -1.1505000591278076, -0.7110000252723694, 0.00009999999747378752, 1.107100009918213, 1.8701000213623047, 0.00019999999494757503, 0.8223000168800354 ]

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

-1,083.656

null

NIST

kJ/mol

null

-1,081.91964

kJ/mol

MOPAC_2073/PM7_reference

Difluoromethane, cation

2,073

1

2

FCF

3.1.0

FCF

2024.03.5

C(F)F

20240905

[ "CHARGE=1", "PM7" ]

Difluoromethane, cation H=185.2 HR=BMB1974

[ 1, 2, 3, 4, 5 ]

[ 1, 6, 9, 9, 1 ]

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

[ 0, 0, 0, 1.305400013923645, 0, 0, 1.948699951171875, 0, 1.1220999956130981, 1.9464999437332153, 0.5534999966621399, -0.9779999852180481, 0.39419999718666077, -0.8985999822616577, -0.24390000104904175 ]

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

774.8768

null

BMB1974

kJ/mol

null

743.45496

kJ/mol

MOPAC_2074/PM7_reference

Difluoromethane

2,074

0

1

FCF

3.1.0

FCF

2024.03.5

C(F)F

20240905

[ "SYMMETRY", "PM7" ]

Difluoromethane I=13.17 D=1.96 H=-108.13 HR=C&P1970 DR=MCC1963 IR=BMDS1974

[ 1, 2, 3, 4, 5 ]

[ 1, 6, 9, 9, 1 ]

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

[ 0, 0, 0, 1.1231000423431396, 0, 0, 1.5938999652862549, 0, 1.263200044631958, 1.5922000408172607, 1.1676000356674194, -0.4839000105857849, 1.551900029182434, -0.862500011920929, -0.5774999856948853 ]

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

-452.41592

null

C&P1970

kJ/mol

13.17

null

BMDS1974

eV

null

1.96

MCC1963

D

-410.3458

kJ/mol

MOPAC_2075/PM7_reference

Difluoromethyl, cation

2,075

1

F[C]F

3.1.0

F[CH-]F

2024.03.5

[CH](F)F

20240905

[ "CHARGE=1", "PM7" ]

Difluoromethyl, cation H=142.4 HR=BMB1974

[ 1, 2, 3, 4 ]

[ 1, 6, 9, 9 ]

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

[ 0, 0, 0, 1.142699956893921, 0, 0, 1.8711999654769897, 0, 1.045300006866455, 1.8698999881744385, 0, -1.0462000370025635 ]

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

595.8016

null

BMB1974

kJ/mol

null

623.323952

kJ/mol

MOPAC_2076/PM7_reference

Difluoromethylborane

2,076

0

1

CB(F)F

3.1.0

CB(F)F

2024.03.5

B(C)(F)F

20240905

[ "PM7" ]

Difluoromethylborane H=-199.0 HR=HLKS1979

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

[ 5, 6, 1, 1, 1, 9, 9 ]

[ "B", "C", "H", "H", "H", "F", "F" ]

[ 0, 0, 0, 1.5842000246047974, 0, 0, 1.9505000114440918, 0, 1.0360000133514404, 1.992900013923645, 0.8877000212669373, -0.49570000171661377, 1.9931999444961548, -0.8870999813079834, -0.4964999854564667, -0.722100019454956, -1.100100040435791, 0.007400000002235174, -0.7218000292778015, 1.1002000570297241, 0.008100000210106373 ]

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

-832.616

null

HLKS1979

kJ/mol

null

-791.566776

kJ/mol

MOPAC_2077/PM7_reference

Difluoromethylene

2,077

0

1

F[C]F

3.1.0

F[C-2]F

2024.03.5

[C](F)F

20240905

[ "PM7" ]

Difluoromethylene H=-45 HR=VB1975

[ 1, 2, 3 ]

[ 9, 6, 9 ]

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

[ 0, 0, 0, 1.2963999509811401, 0, 0, 1.62090003490448, 0, 1.2552000284194946 ]

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

-188.28

null

VB1975

kJ/mol

null

-291.12272

kJ/mol

MOPAC_2078/PM7_reference

Difluorosilane

2,078

0

1

F[SiH2]F

3.1.0

F[SiH2]F

2024.03.5

F[SiH2]F

20240905

[ "SYMMETRY", "PM7" ]

Difluorosilane H=-189.0 I=12.85 D=1.54 IR=FHKM1971 DR=NLM1967 HR=RW1983

[ 1, 2, 3, 4, 5 ]

[ 9, 14, 9, 1, 1 ]

[ "F", "Si", "F", "H", "H" ]

[ 0, 0, 0, 1.568600058555603, 0, 0, 1.9843000173568726, 0, 1.5125999450683594, 2.072499990463257, 1.2071000337600708, -0.6596999764442444, 2.072499990463257, -1.2069000005722046, -0.660099983215332 ]

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

-790.776

null

RW1983

kJ/mol

12.85

null

FHKM1971

eV

null

1.54

NLM1967

D

-798.99756

kJ/mol

MOPAC_2079/PM7_reference

Digermane

2,079

0

1

[GeH3][GeH3]

3.1.0

[GeH3][GeH3]

2024.03.5

[GeH3][GeH3]

20240905

[ "SYMMETRY", "PM7" ]

Digermane H=38.8 HR=WEPS1982

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

[ 32, 32, 1, 1, 1, 1, 1, 1 ]

[ "Ge", "Ge", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 2.435800075531006, 0, 0, 2.9388999938964844, 0, 1.4337999820709229, 2.9388999938964844, -1.2417000532150269, -0.7168999910354614, 2.9388999938964844, 1.2417000532150269, -0.7168999910354614, -0.503000020980835, 1.2417000532150269, 0.7168999910354614, -0.503000020980835, 0, -1.4337999820709229, -0.503000020980835, -1.2417000532150269, 0.7168999910354614 ]

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

162.3392

null

WEPS1982

kJ/mol

null

158.841376

kJ/mol

MOPAC_2080/PM7_reference

Dihydoxyphenylborane

2,080

0

1

OB(c1ccccc1)O

3.1.0

OB(O)c1ccccc1

2024.03.5

B(C1=CC=CC=C1)(O)O

20240905

[ "PM7" ]

Dihydoxyphenylborane H=-130.4 HR=PW91D

[ 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, 5, 8, 8, 1, 1 ]

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

[ 0, 0, 0, 2.7834999561309814, 0, 0, 0.6970000267028809, 0, -1.207200050354004, 0.6970000267028809, -0.0010000000474974513, 1.207200050354004, 2.0922000408172607, 0.0027000000700354576, -1.2079999446868896, 2.0922000408172607, -0.004699999932199717, 1.2080999612808228, -1.0875999927520752, 0.00009999999747378752, -0.00009999999747378752, 0.1526000052690506, -0.0019000000320374966, -2.1487998962402344, 0.1526000052690506, 0.00039999998989515007, 2.148900032043457, 2.6240999698638916, 0.0013000000035390258, -2.158799886703491, 2.6238999366760254, -0.00430000014603138, 2.158900022506714, 4.355100154876709, -0.002400000113993883, -0.0006000000284984708, 5.113999843597412, 1.041200041770935, -0.5437999963760376, 5.111400127410889, -1.0478999614715576, 0.5418999791145325, 4.609899997711182, 1.7795000076293945, -0.9021999835968018, 4.606299877166748, -1.7853000164031982, 0.9002000093460083 ]

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

-545.5936

null

PW91D

kJ/mol

null

-530.539568

kJ/mol

MOPAC_2081/PM7_reference

Dihydroxyborane(1)

2,081

0

1

OBO

3.1.0

OBO

2024.03.5

B(O)O

20240905

[ "PM7" ]

Dihydroxyborane(1) H=-153.1 HR=GPH1969

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

[ 8, 5, 8, 1, 1, 1 ]

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

[ 0, 0, 0, 1.3871999979019165, 0, 0, 2.154900074005127, 0, 1.1542999744415283, 1.9356000423431396, 0, -1.0406999588012695, -0.503600001335144, 0, 0.802299976348877, 1.7651000022888184, 0, 2.0174999237060547 ]

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

-640.5704

null

GPH1969

kJ/mol

null

-619.428648

kJ/mol

MOPAC_2082/PM7_reference

Diindium trichloride

2,082

0

2

Cl[In](Cl)Cl.[In]

3.1.0

Cl[In](Cl)Cl.[InH3]

2024.03.5

Cl[In](Cl)Cl.[In]

20240905

[ "PM7" ]

Diindium trichloride H=-103.6 HR=WEPS1982

[ 1, 2, 3, 4, 5 ]

[ 49, 49, 17, 17, 17 ]

[ "In", "In", "Cl", "Cl", "Cl" ]

[ 0, 0, 0, 3.4186999797821045, 0, 0, 1.6382999420166016, 0, 1.8727999925613403, 1.6369999647140503, -1.3425999879837036, -1.3049999475479126, 0.003000000026077032, 2.2032999992370605, -0.9178000092506409 ]

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

-433.4624

null

WEPS1982

kJ/mol

null

-436.315888

kJ/mol

MOPAC_2083/PM7_reference

Diiodoacetylene

2,083

0

1

IC#CI

3.1.0

IC#CI

2024.03.5

C(#CI)I

20240905

[ "SYMMETRY", "PM7" ]

Diiodoacetylene I=9.03 IR=HHK1970 S=74.83 CP=16.80

[ 1, 2, 3, 4 ]

[ 6, 6, 53, 53 ]

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

[ 1, 0, 0, 1, 1.2089999914169312, 0, 1, 3.2060999870300293, 0, 1, -1.9970999956130981, 0 ]

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

null

9.03

null

HHK1970

eV

313.08872

J/mol/K

70.2912

J/mol/K

null

416.85192

kJ/mol

MOPAC_2084/PM7_reference

Diiodomethane

2,084

0

1

ICI

3.1.0

ICI

2024.03.5

C(I)I

20240905

[ "SYMMETRY", "PM7" ]

Diiodomethane I=9.46 IR=LLNBS82 D=1.62 H=27.0 HR=NBS1968 DR=NLM1967

[ 1, 2, 3, 4, 5 ]

[ 1, 6, 1, 53, 53 ]

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

[ 0, 0, 0, 1.0966999530792236, 0, 0, 1.473099946975708, 0, 1.0300999879837036, 1.7553999423980713, 1.8243000507354736, -0.9361000061035156, 1.7563999891281128, -1.823199987411499, -0.9375 ]

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

112.968

null

NBS1968

kJ/mol

9.46

null

LLNBS82

eV

null

1.62

NLM1967

D

106.23176

kJ/mol

MOPAC_2085/PM7_reference

Diiodosilane

2,085

0

1

I[SiH2]I

3.1.0

I[SiH2]I

2024.03.5

[SiH2](I)I

20240905

[ "SYMMETRY", "PM7" ]

Diiodosilane H=-9.1 HR=JANAF86

[ 1, 2, 3, 4, 5 ]

[ 53, 14, 53, 1, 1 ]

[ "I", "Si", "I", "H", "H" ]

[ 0, 0, 0, 2.3880999088287354, 0, 0, 3.362799882888794, 0, 2.178800106048584, 2.8642001152038574, 1.1704000234603882, -0.7405999898910522, 2.8642001152038574, -1.1700999736785889, -0.741100013256073 ]

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

-38.0744

null

JANAF86

kJ/mol

null

-22.786064

kJ/mol

MOPAC_2086/PM7_reference

Diiospropylamine

2,086

0

1

CC(NC(C)C)C

3.1.0

CC(C)NC(C)C

2024.03.5

CC(C)NC(C)C

20240905

[ "PM7" ]

Diiospropylamine H=-32.58 HR=NIST

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

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

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

[ -0.12020000070333481, 0.5382999777793884, 0.006800000090152025, -1.5570000410079956, 0.7734000086784363, -0.49889999628067017, -0.03689999878406525, -0.8504999876022339, 0.6707000136375427, 0.7767000198364258, 0.707099974155426, -1.1521999835968018, 2.1740000247955322, 1.0683000087738037, -0.8457000255584717, 3.073699951171875, -0.13950000703334808, -0.5174999833106995, 2.729099988937378, 1.7954000234603882, -2.085900068283081, 0.13050000369548798, 1.3236000537872314, 0.7656000256538391, -1.6333999633789062, 1.750499963760376, -0.9937999844551086, -1.8558000326156616, 0.01860000006854534, -1.232699990272522, -2.2741000652313232, 0.7505000233650208, 0.3253999948501587, -0.2531000077724457, -1.6503000259399414, -0.04399999976158142, 0.9545000195503235, -1.0354000329971313, 1.0936000347137451, -0.7634000182151794, -0.9369999766349792, 1.485700011253357, 0.7186999917030334, -0.07320000231266022, -1.7964999675750732, 2.176800012588501, 1.7768000364303589, 0.022199999541044235, 2.750699996948242, -0.6442000269889832, 0.3977000117301941, 3.0650999546051025, -0.8769000172615051, -1.3257999420166016, 4.112100124359131, 0.1754000037908554, -0.37229999899864197, 2.7846999168395996, 1.1297999620437622, -2.952500104904175, 2.0725998878479004, 2.63070011138916, -2.3631999492645264, 3.728100061416626, 2.194499969482422, -1.895400047302246 ]

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

-136.31472

null

NIST

kJ/mol

null

-128.07224

kJ/mol

MOPAC_2087/PM7_reference

Diisobutyl sulfide

2,087

0

1

CC(CSCC(C)C)C

3.1.0

CC(C)CSCC(C)C

2024.03.5

CC(C)CSCC(C)C

20240905

[ "PM7" ]

Diisobutyl sulfide H=-42.9 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 ]

[ 6, 6, 6, 16, 6, 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", "S", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ -0.012199999764561653, 0.010700000450015068, 0.023399999365210533, 1.5062999725341797, 0.20010000467300415, -0.06379999965429306, 1.8803999423980713, 1.6872999668121338, -0.11299999803304672, 1.580899953842163, 2.3543999195098877, -1.802299976348877, 1.8667000532150269, 4.152299880981445, -1.529099941253662, 1.5023000240325928, 4.93720006942749, -2.7960000038146973, -0.01600000075995922, 5.0929999351501465, -2.937299966812134, 2.158099889755249, 6.325799942016602, -2.725800037384033, 2.177999973297119, -0.4415999948978424, 1.1607999801635742, -0.4253000020980835, 0.47269999980926514, 0.9261000156402588, -0.5274999737739563, 0.4544999897480011, -0.8367999792098999, -0.2775999903678894, -1.051900029182434, 0.04500000178813934, 1.8832999467849731, -0.3203999996185303, -0.9797000288963318, 1.2969000339508057, 2.258699893951416, 0.6283000111579895, 2.946199893951416, 1.8286000490188599, 0.13850000500679016, 1.2687000036239624, 4.503499984741211, -0.6710000038146973, 2.9286000728607178, 4.30709981918335, -1.2680000066757202, 1.8986999988555908, 4.411399841308594, -3.7009999752044678, -0.5224000215530396, 4.122000217437744, -2.9885001182556152, -0.44519999623298645, 5.6427001953125, -2.0929999351501465, -0.2727000117301941, 5.6392998695373535, -3.8515000343322754, 1.820199966430664, 6.885799884796143, -1.847599983215332, 3.2497000694274902, 6.251999855041504, -2.6789000034332275, 1.9083000421524048, 6.922900199890137, -3.609800100326538, 3.269200086593628, -0.36980000138282776, 1.1038999557495117, 1.8593000173568726, 0.03700000047683716, 2.0922999382019043, 1.9241000413894653, -1.5048999786376953, 1.2359999418258667 ]

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

-179.4936

null

NIST

kJ/mol

null

-163.544192

kJ/mol

MOPAC_2088/PM7_reference

Diisobutyl sulfone

2,088

0

1

CC(CS(=O)(=O)CC(C)C)C

3.1.0

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

2024.03.5

CC(C)CS(=O)(=O)CC(C)C

20240905

[ "PM7" ]

Diisobutyl sulfone H=-128.02 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, 8, 8, 6, 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", "O", "O", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.5313999652862549, 0, 0, 2.0934998989105225, 0, 1.4352999925613403, 1.9735000133514404, 1.6139999628067017, 2.2197999954223633, 2.8612000942230225, 1.386199951171875, 3.7688000202178955, 3.0336999893188477, 2.7011001110076904, 4.5524001121521, 1.7325999736785889, 3.1089000701904297, 5.249599933624268, 4.145999908447266, 2.5253000259399414, 5.598499774932861, 0.5794000029563904, 1.8661999702453613, 2.528899908065796, 2.723099946975708, 2.5566000938415527, 1.413599967956543, 2.0471999645233154, -1.2408000230789185, -0.7457000017166138, -0.40880000591278076, -0.9133999943733215, 0.4424999952316284, -0.414900004863739, 0.8464999794960022, 0.569599986076355, -0.3944000005722046, 0.07890000194311142, -1.0183000564575195, 1.896299958229065, 0.9086999893188477, -0.5475000143051147, 3.151400089263916, -0.32010000944137573, 1.4084999561309814, 1.5569000244140625, -0.757099986076355, 2.0357000827789307, 2.3329999446868896, 0.6510000228881836, 4.4029998779296875, 3.8580000400543213, 0.9559999704360962, 3.561300039291382, 3.344099998474121, 3.5211000442504883, 3.8524999618530273, 1.4352999925613403, 2.3864998817443848, 6.015900135040283, 0.8916000127792358, 3.1923999786376953, 4.543300151824951, 1.8351999521255493, 4.084000110626221, 5.737299919128418, 5.1092000007629395, 2.301300048828125, 5.129300117492676, 3.9170000553131104, 1.7172000408172607, 6.299900054931641, 4.276899814605713, 3.440200090408325, 6.187399864196777, 3.1382999420166016, -1.2343000173568726, -0.8328999876976013, 1.7549999952316284, -2.166599988937378, -0.24060000479221344, 1.6410000324249268, -1.2827999591827393, -1.7626999616622925 ]

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

-535.63568

null

NIST

kJ/mol

null

-501.824776

kJ/mol

MOPAC_2089/PM7_reference

Diisopropenyldiacetylene

2,089

0

1

CC(=C)C#CC#CC(=C)C

3.1.0

C=C(C)C#CC#CC(=C)C

2024.03.5

CC(=C)C#CC#CC(=C)C

20240905

[ "PM7" ]

Diisopropenyldiacetylene H=118.1 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, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

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

[ 0, 0, 0, 1.4955999851226807, 0, 0, -2.780900001525879, 0, -5.996200084686279, -4.276500225067139, -0.007600000128149986, -5.994200229644775, -0.7364000082015991, 0.0010000000474974513, 1.1193000078201294, -2.046099901199341, 0.007300000172108412, -7.116499900817871, -1.1035000085830688, -0.000699999975040555, -2.384500026702881, -1.6705000400543213, -0.0008999999845400453, -3.615000009536743, -0.59579998254776, 0, -1.277400016784668, -2.183199882507324, -0.0008999999845400453, -4.719600200653076, 1.892799973487854, -0.8867999911308289, -0.5169000029563904, 1.9157999753952026, 0.0031999999191612005, 1.0139000415802002, 1.8931000232696533, 0.8831999897956848, -0.5228000283241272, -4.668499946594238, -0.8960000276565552, -5.47629976272583, -4.698200225830078, -0.006800000090152025, -7.007400035858154, -4.677599906921387, 0.8737999796867371, -5.471099853515625, -1.8157000541687012, 0.0010999999940395355, 1.120300054550171, -0.313400000333786, 0.0017000000225380063, 2.1105000972747803, -0.9668999910354614, 0.013000000268220901, -7.119100093841553, -2.4707999229431152, 0.008200000040233135, -8.107000350952148 ]

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

494.1304

null

NIST

kJ/mol

null

492.398224

kJ/mol

MOPAC_2090/PM7_reference

Diisopropyldithiocarbamic acid

2,090

0

1

CC(N(C(=S)S)C(C)C)C

3.1.0

CC(C)N(C(=S)S)C(C)C

2024.03.5

CC(C)N(C(C)C)C(=S)S

20240905

[ "PM7" ]

Diisopropyldithiocarbamic acid H=-4.28 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 ]

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

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

[ 0.009700000286102295, 0.02329999953508377, 0.016499999910593033, 1.44159996509552, 0.4352000057697296, 0.13660000264644623, 1.6561000347137451, 1.4914000034332275, 1.2264000177383423, 1.5104000568389893, 1.1055999994277954, 2.2397000789642334, -0.7986999750137329, -0.2888000011444092, 1.2233999967575073, -1.4032000303268433, 0.9878000020980835, 1.829800009727478, -1.656999945640564, 1.7337000370025635, 1.0676000118255615, -0.5065000057220459, -0.12630000710487366, -1.2217999696731567, -2.276099920272827, -0.2387000024318695, -1.5333000421524048, 0.3716000020503998, -0.22179999947547913, -2.6310999393463135, 2.367500066757202, -0.7717999815940857, 0.33090001344680786, 1.726699948310852, 0.9350000023841858, -0.8421000242233276, 0.9857000112533569, 2.348299980163574, 1.0906000137329102, 2.6856000423431396, 1.8722000122070312, 1.1748000383377075, -2.8241000175476074, 0.21490000188350677, -0.4002000093460083, 2.0130999088287354, -1.6464999914169312, -0.2313999980688095, -1.6416000127792358, -0.972599983215332, 0.9092000126838684, -0.023099999874830246, -1.0843000411987305, 2.280900001525879, -0.7166000008583069, 1.479200005531311, 2.528700113296509, -2.315999984741211, 0.7573000192642212, 2.3917999267578125, 2.472100019454956, -1.0686999559402466, 1.3773000240325928, 3.3731000423431396, -0.5422000288963318, -0.04659999907016754, 0.794700026512146, -0.5146999955177307, 2.735599994659424, 0.40529999136924744, -2.001499891281128, 1.8552000522613525, -0.6951000094413757, -1.3838000297546387, 3.095599889755249 ]

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

-17.90752

null

NIST

kJ/mol

null

3.3472

kJ/mol

MOPAC_2091/PM7_reference

Diisopropylmercury

2,091

0

1

CC([Hg]C(C)C)C

3.1.0

CC(C)[Hg]C(C)C

2024.03.5

CC(C)[Hg]C(C)C

20240905

[ "PM7" ]

Diisopropylmercury H=9.7 HR=C&P1970

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

[ 6, 6, 80, 6, 6, 1, 1, 1, 1, 6, 1, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

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

[ 0, 0, 0, 1.5307999849319458, 0, 0, 2.316999912261963, 0, 1.954200029373169, 3.1031999588012695, 0, 3.908600091934204, 2.0095999240875244, 0.17759999632835388, 4.964799880981445, 2.4514000415802, 0.18809999525547028, 5.97130012512207, 1.2767000198364258, -0.6377000212669373, 4.957600116729736, 1.4644999504089355, 1.121899962425232, 4.8557000160217285, 3.8020999431610107, 0.870199978351593, 3.9769999980926514, 3.896699905395508, -1.2760000228881836, 4.202899932861328, 1.8799999952316284, 0.9431999921798706, -0.4893999993801117, 2.0434999465942383, -1.1847000122070312, -0.822700023651123, -0.3801000118255615, 0.029600000008940697, -1.0307999849319458, -0.4242999851703644, 0.8715000152587891, 0.5115000009536743, -0.4244000017642975, -0.8995000123977661, 0.46070000529289246, 4.324100017547607, -1.2331000566482544, 5.2144999504089355, 4.739299774169922, -1.419700026512146, 3.516900062561035, 3.27620005607605, -2.1789000034332275, 4.1666998863220215, 1.6340999603271484, -1.1452000141143799, -1.8418999910354614, 1.742900013923645, -2.152899980545044, -0.4059000015258789, 3.134500026702881, -1.1878999471664429, -0.9271000027656555 ]

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

40.5848

null

C&P1970

kJ/mol

null

7.69856

kJ/mol

MOPAC_2092/PM7_reference

Dilanthanum heptachloride, anion

2,092

-1

1

Cl[La](Cl)(Cl)Cl.Cl[La-](Cl)Cl

3.1.0

Cl[La](Cl)(Cl)Cl.Cl[La](Cl)Cl

2024.03.5

Cl[La](Cl)Cl.Cl[La](Cl)(Cl)Cl

20240905

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

Dilanthanum heptachloride, anion H=-523.4 HR=NIST

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

[ 57, 17, 57, 17, 17, 17, 17, 17, 17 ]

[ "La", "Cl", "La", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl" ]

[ 0, 0, 0, 2.738600015640259, 0, 0, 5.477099895477295, 0, 0.00009999999747378752, -0.8069000244140625, -2.2846999168395996, -0.39739999175071716, -0.8008000254631042, 0.8091999888420105, 2.1751999855041504, -0.795799970626831, 1.4888999462127686, -1.7824000120162964, 6.27839994430542, 1.5504000186920166, 1.7269999980926514, 6.2718000411987305, -2.2706000804901123, 0.4900999963283539, 6.283899784088135, 0.7092999815940857, -2.2077999114990234 ]

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

-2,189.9056

null

NIST

kJ/mol

null

-2,049.210232

kJ/mol

MOPAC_2093/PM7_reference

Dimethoxyborane

2,093

0

1

COBOC

3.1.0

COBOC

2024.03.5

B(OC)OC

20240905

[ "PM7" ]

Dimethoxyborane H=-138.4 HR=HLKS1979

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

[ 5, 8, 8, 1, 6, 6, 1, 1, 1, 1, 1, 1 ]

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

[ 0, 0, 0, 1.4112000465393066, 0, 0, -0.524399995803833, 0, -1.3111000061035156, -0.6650000214576721, -0.00009999999747378752, 0.974399983882904, 2.062700033187866, -0.0010999999940395355, 1.245300054550171, -1.922700047492981, -0.001500000013038516, -1.452299952507019, 1.8219000101089478, 0.8988000154495239, 1.8233000040054321, 1.8269000053405762, -0.9056000113487244, 1.8181999921798706, 3.132200002670288, 0.0026000000070780516, 0.9807000160217285, -2.364500045776367, -0.9117000102996826, -1.0298999547958374, -2.3719000816345215, 0.8924999833106995, -1.00409996509552, -2.0754001140594482, 0.01360000018030405, -2.5432000160217285 ]

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

-579.0656

null

HLKS1979

kJ/mol

null

-550.568376

kJ/mol

MOPAC_2094/PM7_reference

Dimethoxychloroborane

2,094

0

1

COB(OC)Cl

3.1.0

COB(Cl)OC

2024.03.5

B(OC)(OC)Cl

20240905

[ "PM7" ]

Dimethoxychloroborane H=-178.2 HR=WEPS1982

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

[ 5, 8, 8, 17, 6, 6, 1, 1, 1, 1, 1, 1 ]

[ "B", "O", "O", "Cl", "C", "C", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.3884999752044678, 0, 0, -0.9528999924659729, 0, -1.010200023651123, -0.6830000281333923, 0.0017000000225380063, 1.5813000202178955, 2.1819000244140625, -0.0007999999797903001, -1.1505000591278076, -0.6599000096321106, -0.004699999932199717, -2.376499891281128, 2.0185000896453857, -0.9096999764442444, -1.7411999702453613, 2.011899948120117, 0.9023000001907349, -1.7481000423431396, 3.2114999294281006, 0.004399999976158142, -0.7544999718666077, -0.11299999803304672, 0.9003000259399414, -2.6658999919891357, -0.11330000311136246, -0.9117000102996826, -2.659899950027466, -1.6541999578475952, -0.006099999882280827, -2.8543999195098877 ]

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

-745.5888

null

WEPS1982

kJ/mol

null

-723.974256

kJ/mol

MOPAC_2095/PM7_reference

Dimethoxydimethylgermane

2,095

0

1

CO[Ge](OC)(C)C

3.1.0

CO[Ge](C)(C)OC

2024.03.5

CO[Ge](C)(C)OC

20240905

[ "PM7" ]

Dimethoxydimethylgermane D=1.73 DR=MCC1974

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

[ 6, 8, 32, 8, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

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

[ 0, 0, 0, 1.38100004196167, 0, 0, 2.3213000297546387, 1.4278000593185425, 0, 1.7724000215530396, 2.4196999073028564, 1.2812999486923218, 1.7574000358581543, 2.0148000717163086, 2.601799964904785, 1.9444999694824219, 2.54259991645813, -1.5302000045776367, 4.095300197601318, 0.7305999994277954, 0.3125, 1.1995999813079834, 2.8046000003814697, 3.1287999153137207, 2.7852001190185547, 1.9485000371932983, 2.9835000038146973, 1.246000051498413, 1.048699975013733, 2.710099935531616, -0.2775999903678894, -1.0592000484466553, 0.11640000343322754, -0.3767000138759613, 0.3952000141143799, -0.9531999826431274, -0.388700008392334, 0.5932999849319458, 0.8389999866485596, 1.492400050163269, 1.924399971961975, -2.3050999641418457, 2.8671000003814697, 2.9993999004364014, -1.8808000087738037, 1.2407000064849854, 3.3104000091552734, -1.198199987411499, 3.9765000343322754, -0.2402999997138977, 0.7989000082015991, 4.628900051116943, 1.420699954032898, 0.9642999768257141, 4.605999946594238, 0.6146000027656555, -0.6407999992370605 ]

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

null

1.73

MCC1974

D

-487.590808

kJ/mol

MOPAC_2096/PM7_reference

Dimethoxymethane

2,096

0

1

COCOC

3.1.0

COCOC

2024.03.5

COCOC

20240905

[ "PM7" ]

Dimethoxymethane H=-83.21 HR=NIST

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

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

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

[ 0.027400000020861626, 0.00989999994635582, 0.005100000184029341, 0.6480000019073486, 1.2486000061035156, -0.2906000018119812, 1.5520000457763672, 1.690500020980835, 0.6875, 2.646199941635132, 0.8220999836921692, 0.8152999877929688, 3.4637999534606934, 0.7372000217437744, -0.3379000127315521, -0.4875999987125397, -0.24629999697208405, -0.9283000230789185, -0.6912999749183655, 0.13819999992847443, 0.8208000063896179, 0.7685999870300293, -0.7560999989509583, 0.2563000023365021, 1.1175999641418457, 1.686400055885315, 1.7022000551223755, 1.8422000408172607, 2.6905999183654785, 0.32120001316070557, 4.162700176239014, -0.07169999927282333, -0.09350000321865082, 3.999500036239624, 1.6796000003814697, -0.48820000886917114, 2.8733999729156494, 0.4805999994277954, -1.2235000133514404 ]

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

-348.15064

null

NIST

kJ/mol

null

-365.945192

kJ/mol

MOPAC_2097/PM7_reference

Dimethyl acetal

2,097

0

1

COC(OC)C

3.1.0

COC(C)OC

2024.03.5

CC(OC)OC

20240905

[ "PM7" ]

Dimethyl acetal H=-93.1 HR=G3-99

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

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

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

[ 0, 0, 0, 1.5276999473571777, 0, 0, 1.8740999698638916, 0, 1.368899941444397, 3.1714000701904297, 0.4627000093460083, 1.676800012588501, 1.8723000288009644, -1.2360999584197998, -0.5874999761581421, 3.1814000606536865, -1.3286999464035034, -1.1069999933242798, -0.39259999990463257, -0.05739999935030937, -1.020900011062622, -0.3824000060558319, -0.8723000288009644, 0.552299976348877, -0.392300009727478, 0.8981999754905701, 0.48890000581741333, 1.992799997329712, 0.8489999771118164, -0.5364000201225281, 3.9237000942230225, -0.26919999718666077, 1.3666000366210938, 3.3687000274658203, 1.4428999423980713, 1.2342000007629395, 3.152600049972534, 0.5379999876022339, 2.772700071334839, 3.412600040435791, -0.4968999922275543, -1.777999997138977, 3.9107000827789307, -1.396399974822998, -0.2935999929904938, 3.1586999893188477, -2.2723000049591064, -1.6690000295639038 ]

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

-389.5304

null

G3-99

kJ/mol

null

-387.120416

kJ/mol

MOPAC_2098/PM7_reference

Dimethyl antimony chloride

2,098

0

1

C[Sb](Cl)C

3.1.0

C[Sb](C)Cl

2024.03.5

C[Sb](C)Cl

20240905

[ "PM7" ]

Dimethyl antimony chloride H=-23.1 HR=PW91D D=3.2 DR=PW91D

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

[ 51, 17, 6, 6, 1, 1, 1, 1, 1, 1 ]

[ "Sb", "Cl", "C", "C", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 2.344899892807007, 0, 0, -0.20069999992847443, 0, -2.1396000385284424, -0.20020000636577606, -2.1221001148223877, 0.27320000529289246, 0.47929999232292175, -0.7279999852180481, -2.6312999725341797, -1.2299000024795532, -0.25220000743865967, -2.466099977493286, 0.039500001817941666, 0.9923999905586243, -2.5762999057769775, -1.2323999404907227, -2.4762001037597656, 0.07620000094175339, 0.47049999237060547, -2.7040998935699463, -0.39410001039505005, 0.050200000405311584, -2.428800106048584, 1.3107999563217163 ]

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

-96.6504

null

PW91D

kJ/mol

null

3.2

PW91D

D

-106.92212

kJ/mol

MOPAC_2099/PM7_reference

Dimethyl antimony fluoride

2,099

0

1

C[Sb](F)C

3.1.0

C[Sb](C)F

2024.03.5

C[Sb](C)F

20240905

[ "PM7" ]

Dimethyl antimony fluoride H=-57.7 HR=PW91D D=2.9 DR=PW91D

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

[ 51, 9, 6, 6, 1, 1, 1, 1, 1, 1 ]

[ "Sb", "F", "C", "C", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.9737999439239502, 0, 0, -0.1445000022649765, 0, -2.142199993133545, -0.14409999549388885, -2.1284000873565674, 0.24250000715255737, 0.6169999837875366, -0.6621999740600586, -2.608599901199341, -1.131100058555603, -0.3402000069618225, -2.5107998847961426, 0.027499999850988388, 1.0080000162124634, -2.5727999210357666, -1.1354999542236328, -2.531100034713745, -0.04039999842643738, 0.6074000000953674, -2.668600082397461, -0.3734000027179718, 0.04179999977350235, -2.4423999786376953, 1.2904000282287598 ]

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

-241.4168

null

PW91D

kJ/mol

null

2.9

PW91D

D

-252.508584

kJ/mol

MOPAC_2100/PM7_reference

Dimethyl bismuth chloride

2,100

0

1

C[Bi](Cl)C

3.1.0

C[Bi](C)Cl

2024.03.5

C[Bi](C)Cl

20240905

[ "PM7" ]

Dimethyl bismuth chloride H=0.8 HR=PW91D D=4.7 DR=PW91D

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

[ 83, 17, 6, 6, 1, 1, 1, 1, 1, 1 ]

[ "Bi", "Cl", "C", "C", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 2.3970999717712402, 0, 0, -0.15449999272823334, 0, -2.2988998889923096, -0.15440000593662262, -2.2855000495910645, 0.24740000069141388, 0.5738000273704529, -0.6988999843597412, -2.706199884414673, -1.1581000089645386, -0.2992999851703644, -2.5815000534057617, 0.06750000268220901, 1.003000020980835, -2.6519999504089355, -1.1569000482559204, -2.599299907684326, -0.023399999365210533, 0.5766000151634216, -2.7660999298095703, -0.4002000093460083, 0.06300000101327896, -2.5274999141693115, 1.2838000059127808 ]

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

3.3472

null

PW91D

kJ/mol

null

4.7

PW91D

D

34.815064

kJ/mol