molssiai-hub/pm7 · Datasets at Hugging Face

MOPAC_2101/PM7_reference

Dimethyl bismuth fluoride

2,101

0

1

C[Bi](F)C

3.1.0

C[Bi](C)F

2024.03.5

C[Bi](C)F

20240905

[ "PM7" ]

Dimethyl bismuth fluoride H=-14.8 HR=PW91D D=4.8 DR=PW91D

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

[ 83, 9, 6, 6, 1, 1, 1, 1, 1, 1 ]

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

[ 0, 0, 0, 1.9455000162124634, 0, 0, -0.20479999482631683, 0, -2.296099901199341, -0.20350000262260437, -2.2836999893188477, 0.23960000276565552, 0.6068999767303467, -0.60589998960495, -2.700500011444092, -1.1679999828338623, -0.41850000619888306, -2.563699960708618, -0.10260000079870224, 1.0263999700546265, -2.637399911880493, -1.118299961090088, -2.613100051879883, -0.23880000412464142, 0.6676999926567078, -2.7393999099731445, -0.23360000550746918, -0.2037000060081482, -2.506700038909912, 1.3027000427246094 ]

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

-61.9232

null

PW91D

kJ/mol

null

4.8

PW91D

D

-32.308848

kJ/mol

MOPAC_2102/PM7_reference

Dimethyl cadmium, cation

2,102

1

2

C[Cd+]C

3.1.0

C[Cd]C

2024.03.5

C[Cd]C

20240905

[ "CHARGE=1", "PM7" ]

Dimethyl cadmium, cation H=223.2 HR=WEPS1982

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

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

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

[ 0, 0, 0, 2.524199962615967, 0, 0, -2.0148000717163086, 0.03519999980926514, 0, 2.0785999298095703, 1.011299967765808, 0, -2.2978999614715576, -0.7477999925613403, -0.7347999811172485, 3.59879994392395, 0, 0.008700000122189522, 2.069200038909912, -1.0074000358581543, -0.010999999940395355, -2.2681000232696533, 1.0680999755859375, -0.3151000142097473, -2.2862000465393066, -0.20630000531673431, 1.0491000413894653 ]

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

933.8688

null

WEPS1982

kJ/mol

null

975.934736

kJ/mol

MOPAC_2103/PM7_reference

Dimethyl cadmium

2,103

0

1

C[Cd]C

3.1.0

C[Cd]C

2024.03.5

C[Cd]C

20240905

[ "SYMMETRY", "PM7" ]

Dimethyl cadmium H=25.8 HR=C&P1970 I=8.8 IR=LLNBS82

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

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

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

[ 0, 0, 0, 2.123199939727783, 0, 0, -2.1229000091552734, 0, -0.03709999844431877, 2.4196999073028564, 0, -1.0449999570846558, -2.4103000164031982, -0.9049999713897705, -0.5647000074386597, 2.4196999073028564, 0.9049999713897705, 0.5224999785423279, 2.4196999073028564, -0.9049999713897705, 0.5224999785423279, -2.4103000164031982, 0.9049999713897705, -0.5647000074386597, -2.4375998973846436, 0, 1.0025999546051025 ]

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

107.9472

null

C&P1970

kJ/mol

8.8

null

LLNBS82

eV

null

115.808936

kJ/mol

MOPAC_2104/PM7_reference

Dimethyl dimethylmalonate

2,104

0

1

COC(=O)C(C(=O)OC)(C)C

3.1.0

COC(=O)C(C)(C)C(=O)OC

2024.03.5

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

20240905

[ "PM7" ]

Dimethyl dimethylmalonate H=-191.86 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, 1, 8, 6, 1, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

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

[ 0, 0, 0, 1.5231000185012817, 0, 0, 1.954699993133545, 0, 1.460800051689148, 1.6650999784469604, -0.8288000226020813, 2.2820000648498535, -0.7070000171661377, 0.7980999946594238, 0.5554999709129333, -0.4821999967098236, -1.017899990081787, -0.7505000233650208, -1.9041999578475952, -1.1241999864578247, -0.8007000088691711, -2.3032000064849854, -1.3006000518798828, 0.20440000295639038, 2.7513999938964844, 1.0604000091552734, 1.7289999723434448, 3.1879000663757324, 1.1742000579833984, 3.08270001411438, 3.797800064086914, 0.3077999949455261, 3.3575000762939453, 2.1041998863220215, -1.2591999769210815, -0.6407999992370605, 1.972000002861023, 1.2584999799728394, -0.7402999997138977, -2.338200092315674, -0.21619999408721924, -1.2315000295639038, -2.0592000484466553, -1.992300033569336, -1.451200008392334, 3.2011001110076904, -1.2448999881744385, -0.6373999714851379, 1.7796000242233276, -2.168600082397461, -0.1111999973654747, 1.7782000303268433, -1.3652000427246094, -1.6848000288009644, 2.324199914932251, 1.263800024986267, 3.751300096511841, 3.7799999713897705, 2.096299886703491, 3.0692999362945557, 3.065500020980835, 1.3645999431610107, -0.7239000201225281, 1.5565999746322632, 2.1682000160217285, -0.2791000008583069, 1.6562999486923218, 1.2431000471115112, -1.7907999753952026 ]

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

-802.74224

null

NIST

kJ/mol

null

-773.688544

kJ/mol

MOPAC_2105/PM7_reference

Dimethyl ether

2,105

0

1

COC

3.1.0

COC

2024.03.5

COC

20240905

[ "SYMMETRY", "PM7" ]

Dimethyl ether D=1.30 I=10.04 IR=LLNBS82 HR=C&P1970 H=-43.99 DR=NLM1967 S=63.67 CP=15.39

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

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

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

[ 0, 0, 0, 0.7824000120162964, 1.1792999505996704, 0, 0.7824000120162964, -1.1792999505996704, 0, 0.02669999934732914, 1.975100040435791, 0, 0.02669999934732914, -1.975100040435791, 0, 1.3997000455856323, 1.2424999475479126, 0.9007999897003174, 1.3997000455856323, 1.2424999475479126, -0.9007999897003174, 1.3997000455856323, -1.2424999475479126, 0.9007999897003174, 1.3997000455856323, -1.2424999475479126, -0.9007999897003174 ]

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

-184.05416

null

C&P1970

kJ/mol

10.04

null

LLNBS82

eV

266.39528

J/mol/K

64.39176

J/mol/K

1.3

NLM1967

D

-188.288368

kJ/mol

MOPAC_2106/PM7_reference

Dimethyl furazan

2,106

0

1

Cc1nonc1C

3.1.0

Cc1nonc1C

2024.03.5

CC1=NON=C1C

20240905

[ "PM7" ]

Dimethyl furazan H=25.6 HR=NIST

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

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

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

[ 0, 0, 0, 1.3634999990463257, 0, 0, 1.7819000482559204, 0, 1.257699966430664, 0.5669000148773193, -0.00009999999747378752, 2.105799913406372, -0.4697999954223633, -0.00019999999494757503, 1.280400037765503, 3.1789000034332275, 0.00019999999494757503, 1.712399959564209, 0.5134000182151794, 0.0005000000237487257, 3.5741000175476074, 3.4072999954223633, 0.8902000188827515, 2.3224000930786133, 3.890000104904175, -0.0013000000035390258, 0.8662999868392944, 3.4068000316619873, -0.8877999782562256, 2.3254001140594482, -0.525600016117096, -0.0027000000700354576, 3.9511001110076904, 1.006100058555603, 0.8914999961853027, 3.9979000091552734, 1.0121999979019165, -0.8865000009536743, 3.9992001056671143 ]

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

107.1104

null

NIST

kJ/mol

null

120.01804

kJ/mol

MOPAC_2107/PM7_reference

Dimethyl gold(III) amine

2,107

0

1

C[Au](N)C

3.1.0

C[Au](C)N

2024.03.5

C[Au](C)N

20240905

[ "PM7" ]

Dimethyl gold(III) amine D=0.343 DR=PW91D H=83.9 HR=PW91D

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

[ 79, 6, 6, 7, 1, 1, 1, 1, 1, 1, 1, 1 ]

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

[ 0, 0, 0, 2.0903000831604004, 0, 0, -0.4683000147342682, 0, -2.059299945831299, -1.7942999601364136, -0.041600000113248825, 0.2955000102519989, -2.1972999572753906, -0.885200023651123, -0.14800000190734863, -2.253499984741211, 0.7556999921798706, -0.17720000445842743, 2.1854000091552734, 0.01679999940097332, 1.0809999704360962, 2.395699977874756, 0.8953999876976013, -0.5044000148773193, 2.3815999031066895, -0.9154000282287598, -0.47690001130104065, -1.5370999574661255, 0.03240000084042549, -2.218400001525879, 0.05950000137090683, 0.8963000178337097, -2.3798000812530518, 0.003599999938160181, -0.9297000169754028, -2.3708999156951904 ]

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

351.0376

null

PW91D

kJ/mol

null

0.343

PW91D

D

358.656664

kJ/mol

MOPAC_2108/PM7_reference

Dimethyl gold(III) hydroxide

2,108

0

1

C[AuH]([O])C

3.1.0

C[Au](C)[O-]

2024.03.5

C[AuH](C)[O]

20240905

[ "SHIFT=20", "PULAY", "PM7" ]

Dimethyl gold(III) hydroxide D=3.737 DR=PW91D H=45.7 HR=PW91D

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

[ 79, 8, 6, 6, 1, 1, 1, 1, 1, 1, 1 ]

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

[ 0, 0, 0, 1.4293999671936035, 0, 0, -1.865399956703186, 0, -0.9818000197410583, -1.313599944114685, -0.09269999712705612, 1.5231000185012817, 0.5418000221252441, 0.1265999972820282, -1.6069999933242798, -2.2444000244140625, -1.0051000118255615, -0.8737999796867371, -2.488800048828125, 0.7689999938011169, -0.5537999868392944, -1.5881999731063843, 0.23100000619888306, -2.0044000148773193, -1.8544000387191772, 0.8435999751091003, 1.590499997138977, -1.9531999826431274, -0.9627000093460083, 1.4448000192642212, -0.5203999876976013, -0.1987999975681305, 2.27810001373291 ]

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

191.2088

null

PW91D

kJ/mol

null

3.737

PW91D

D

293.310952

kJ/mol

MOPAC_2109/PM7_reference

Dimethyl hydrogen phosphate

2,109

0

1

COP(=O)(OC)O

3.1.0

CO[P+2](=O)(O)OC

2024.03.5

COP(=O)(O)OC

20240905

[ "PM7" ]

Dimethyl hydrogen phosphate H=-247.0 HR=PW91D

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

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

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

[ 0, 0, 0, 1.4559999704360962, 0, 0, -0.45419999957084656, 0, -2.598299980163574, -0.4032000005245209, -2.223099946975708, 1.3776999711990356, -0.7814000248908997, -0.5267999768257141, -1.2944999933242798, -0.7208999991416931, 1.409000039100647, 0.2409999966621399, -0.7750999927520752, -0.8536999821662903, 1.1188000440597534, -0.7997999787330627, 1.0348999500274658, -2.7321999073028564, -1.0643999576568604, -0.6812999844551086, -3.2170000076293945, 0.6031000018119812, -0.09130000323057175, -2.8833000659942627, -0.9930999875068665, -2.394700050354004, 2.295599937438965, -0.7444000244140625, -2.901900053024292, 0.5835999846458435, 0.6626999974250793, -2.385999917984009, 1.589400053024292, -0.3549000024795532, 1.8102999925613403, 1.1124999523162842 ]

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

-1,033.448

null

PW91D

kJ/mol

null

-1,002.122392

kJ/mol

MOPAC_2110/PM7_reference

Dimethyl isophthalate

2,110

0

1

COC(=O)c1cccc(c1)C(=O)OC

3.1.0

COC(=O)c1cccc(C(=O)OC)c1

2024.03.5

COC(=O)C1=CC(=CC=C1)C(=O)OC

20240905

[ "PM7" ]

Dimethyl isophthalate H=-150.4 HR=NIST

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

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

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

[ 0, 0, 0, 1.3941999673843384, 0, 0, 2.1043999195098877, 0, 1.2050000429153442, 1.4168000221252441, -0.000699999975040555, 2.4159998893737793, 0.02319999970495701, -0.0010999999940395355, 2.4267001152038574, -0.680400013923645, -0.0006000000284984708, 1.2200000286102295, -2.15339994430542, 0.0003000000142492354, 1.1842000484466553, -2.855600118637085, 0.006599999964237213, 0.20509999990463257, -2.668600082397461, -0.007400000002235174, 2.44350004196167, -4.090400218963623, -0.005400000140070915, 2.529400110244751, 2.168800115585327, 0.00019999999494757503, -1.2541999816894531, 3.3698999881744385, 0.00559999980032444, -1.3601000308990479, 1.343999981880188, -0.007000000216066837, -2.3327999114990234, 1.9847999811172485, -0.006300000008195639, -3.6052000522613525, -0.5640000104904175, 0.00019999999494757503, -0.942300021648407, 3.199399948120117, 0.0005000000237487257, 1.187000036239624, 1.968500018119812, -0.0008999999845400453, 3.35509991645813, -0.5177000164985657, -0.001500000013038516, 3.377000093460083, -4.498300075531006, -0.9057000279426575, 2.056999921798706, -4.497499942779541, 0.8931000232696533, 2.053100109100342, -4.270899772644043, -0.003100000089034438, 3.6103999614715576, 2.59660005569458, -0.9072999954223633, -3.7207999229431152, 2.6019999980926514, 0.8912000060081482, -3.718899965286255, 1.138700008392334, -0.0031999999191612005, -4.302700042724609 ]

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

-629.2736

null

NIST

kJ/mol

null

-602.148728

kJ/mol

MOPAC_2111/PM7_reference

Dimethyl malonate

2,111

0

1

COC(=O)CC(=O)OC

3.1.0

COC(=O)CC(=O)OC

2024.03.5

COC(=O)CC(=O)OC

20240905

[ "PM7" ]

Dimethyl malonate H=-176.35 HR=NIST

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

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

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

[ -0.0008999999845400453, 0.07980000227689743, -0.04050000011920929, 1.4048000574111938, 0.2175000011920929, -0.23399999737739563, 2.0099000930786133, 1.19350004196167, 0.4887000024318695, 1.4297000169754028, 1.8971999883651733, 1.2685999870300293, 3.47979998588562, 1.184000015258789, 0.17800000309944153, 3.9495999813079834, 2.5653998851776123, -0.18060000240802765, 3.4532999992370605, 3.3315999507904053, -0.9593999981880188, 5.096199989318848, 2.82450008392334, 0.49779999256134033, 5.690400123596191, 4.097400188446045, 0.2554999887943268, -0.22010000050067902, -0.15950000286102295, 1.0053000450134277, -0.5116000175476074, 1.002500057220459, -0.3386000096797943, -0.2583000063896179, -0.7542999982833862, -0.703499972820282, 4.034800052642822, 0.7807999849319458, 1.0604000091552734, 3.7158000469207764, 0.4884999990463257, -0.6643000245094299, 5.010000228881836, 4.896200180053711, 0.570900022983551, 5.944399833679199, 4.2042999267578125, -0.8044000267982483, 6.591100215911865, 4.070899963378906, 0.8802000284194946 ]

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

-737.8484

null

NIST

kJ/mol

null

-731.116344

kJ/mol

MOPAC_2112/PM7_reference

Dimethyl methylmalonate

2,112

0

1

COC(=O)C(C(=O)OC)C

3.1.0

COC(=O)C(C)C(=O)OC

2024.03.5

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

20240905

[ "PM7" ]

Dimethyl methylmalonate H=-183.69 HR=NIST

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

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

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

[ 0.47510001063346863, 0.9007999897003174, -0.16210000216960907, 1.6967999935150146, 1.2795000076293945, 0.46709999442100525, 2.4848999977111816, 0.26899999380111694, 0.9003000259399414, 2.210099935531616, -0.8924999833106995, 0.7638000249862671, 3.7114999294281006, 0.8259999752044678, 1.5851000547409058, 4.071899890899658, 2.1965999603271484, 1.0577000379562378, 3.890899896621704, 3.2620999813079834, 1.5786000490188599, 4.7104997634887695, 2.049099922180176, -0.13169999420642853, 5.1508002281188965, 3.2506000995635986, -0.7584999799728394, 3.437999963760376, 0.9075000286102295, 3.084399938583374, 0.6682000160217285, 0.2451000064611435, -1.017699956893921, -0.17810000479221344, 0.4036000072956085, 0.5625, 0.061799999326467514, 1.8650000095367432, -0.4821000099182129, 4.566500186920166, 0.11819999665021896, 1.3869999647140503, 5.880799770355225, 3.760999917984009, -0.12099999934434891, 4.298600196838379, 3.9065001010894775, -0.964900016784668, 5.6118998527526855, 2.8898000717163086, -1.6856000423431396, 2.663300037384033, 1.6563999652862549, 3.3136000633239746, 4.337800025939941, 1.207800030708313, 3.6391000747680664, 3.1029999256134033, -0.05770000070333481, 3.4879000186920166 ]

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

-768.55896

null

NIST

kJ/mol

null

-753.751784

kJ/mol

MOPAC_2113/PM7_reference

Dimethyl naphthalene-2,6-dicarboxylate

2,113

0

1

COC(=O)c1ccc2c(c1)ccc(c2)C(=O)OC

3.1.0

COC(=O)c1ccc2cc(C(=O)OC)ccc2c1

2024.03.5

COC(=O)C1=CC2=C(C=C1)C=C(C=C2)C(=O)OC

20240905

[ "PM7" ]

Dimethyl naphthalene-2,6-dicarboxylate H=-132.7 HR=NIST

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

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

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

[ 0, 0, 0, 1.3695000410079956, 0, 0, 2.0773000717163086, 0, 1.2312999963760376, 1.4091999530792236, 0, 2.430799961090088, -0.013000000268220901, -0.00039999998989515007, 2.450700044631958, -0.7195000052452087, -0.0015999999595806003, 1.2273999452590942, -2.1415998935699463, -0.0032999999821186066, 1.2467999458312988, -2.8101000785827637, -0.004000000189989805, 2.446000099182129, -2.102299928665161, -0.0017999999690800905, 3.6772000789642334, -0.7328000068664551, -0.000699999975040555, 3.6779000759124756, -4.284299850463867, -0.0052999998442828655, 2.521199941635132, -4.9608001708984375, 0.03060000017285347, 3.5176000595092773, -4.8317999839782715, -0.05530000105500221, 1.2773000001907349, -6.25540018081665, -0.05909999832510948, 1.2272000312805176, 3.551500082015991, 0.0012000000569969416, 1.1545000076293945, 4.225500106811523, 0.03550000116229057, 0.15629999339580536, 4.101500034332275, -0.044199999421834946, 2.39739990234375, 5.525300025939941, -0.04410000145435333, 2.4444000720977783, -0.5577999949455261, 0.0003000000142492354, -0.9362999796867371, 1.9404000043869019, 0.0010999999940395355, -0.9330999851226807, 1.95169997215271, 0.0005000000237487257, 3.3796000480651855, -2.6835999488830566, -0.004600000102072954, 0.2976999878883362, -2.6737000942230225, -0.00039999998989515007, 4.610000133514404, -0.17520000040531158, 0.0007999999797903001, 4.614200115203857, -6.649700164794922, -0.939300000667572, 1.7467999458312988, -6.652500152587891, 0.8575999736785889, 1.676200032234192, -6.462800025939941, -0.10209999978542328, 0.15189999341964722, 5.9232001304626465, -0.9118000268936157, 1.9068000316619873, 5.916299819946289, 0.8833000063896179, 2.012200117111206, 5.735400199890137, -0.10689999908208847, 3.518199920654297 ]

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

-555.2168

null

NIST

kJ/mol

null

-530.849184

kJ/mol

MOPAC_2114/PM7_reference

Dimethyl niobium bromide

2,114

0

1

C[Nb](Br)C

3.1.0

C[Nb](C)Br

2024.03.5

C[Nb](C)Br

20240905

[ "SHIFT=80", "PM7" ]

Dimethyl niobium bromide H=52.4 HR=PW91D

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

[ 41, 6, 6, 35, 1, 1, 1, 1, 1, 1 ]

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

[ 0, 0, 0, 2.06820011138916, 0, 0, -0.5494999885559082, 0, -1.9916000366210938, -0.9412999749183655, -1.9989999532699585, 1.2242000102996826, 2.4781999588012695, -0.8274000287055969, 0.6452999711036682, 2.512399911880493, -0.18019999563694, -1.0127999782562256, 2.512700080871582, 0.9550999999046326, 0.3855000138282776, -1.2818000316619873, -0.8256999850273132, -2.217900037765503, -1.0384000539779663, 0.9557999968528748, -2.3201000690460205, 0.3084000051021576, -0.17229999601840973, -2.6923000812530518 ]

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

219.2416

null

PW91D

kJ/mol

null

147.615704

kJ/mol

MOPAC_2115/PM7_reference

Dimethyl niobium chloride

2,115

0

1

C[Nb](Cl)C

3.1.0

C[Nb](C)Cl

2024.03.5

C[Nb](C)Cl

20240905

[ "SHIFT=80", "PM7" ]

Dimethyl niobium chloride H=42.4 HR=PW91D

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

[ 41, 6, 6, 17, 1, 1, 1, 1, 1, 1 ]

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

[ 0, 0, 0, 2.0631000995635986, 0, 0, -0.5645999908447266, 0, -1.9855999946594238, -1.03410005569458, -1.6217999458312988, 1.3752000331878662, 2.480299949645996, -0.8120999932289124, 0.6614999771118164, 2.5169999599456787, -0.18129999935626984, -1.0088000297546387, 2.4983999729156494, 0.967199981212616, 0.3758000135421753, -1.323099970817566, -0.807200014591217, -2.198499917984009, -1.0390000343322754, 0.9674999713897705, -2.30649995803833, 0.28040000796318054, -0.19699999690055847, -2.6946001052856445 ]

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

177.4016

null

PW91D

kJ/mol

null

121.992888

kJ/mol

MOPAC_2116/PM7_reference

Dimethyl niobium fluoride

2,116

0

1

C[Nb](F)C

3.1.0

C[Nb](C)F

2024.03.5

C[Nb](C)F

20240905

[ "SHIFT=80", "PM7" ]

Dimethyl niobium fluoride H=2.1 HR=PW91D

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

[ 41, 6, 6, 9, 1, 1, 1, 1, 1, 1 ]

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

[ 0, 0, 0, 2.06820011138916, 0, 0, -0.5131999850273132, 0, -2.003999948501587, -0.8937000036239624, -1.139299988746643, 1.1430000066757202, 2.4867000579833984, -0.8363999724388123, 0.6241999864578247, 2.5165998935699463, -0.13120000064373016, -1.0157999992370605, 2.4967000484466553, 0.9473999738693237, 0.423799991607666, -1.2235000133514404, -0.8367000222206116, -2.2497000694274902, -1.0296000242233276, 0.9467999935150146, -2.315200090408325, 0.3578999936580658, -0.13650000095367432, -2.6910998821258545 ]

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

8.7864

null

PW91D

kJ/mol

null

-57.061392

kJ/mol

MOPAC_2117/PM7_reference

Dimethyl niobium iodide

2,117

0

1

C[Nb](I)C

3.1.0

C[Nb](C)I

2024.03.5

C[Nb](C)I

20240905

[ "SHIFT=80", "PM7" ]

Dimethyl niobium iodide H=68.6 HR=PW91D

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

[ 41, 6, 6, 53, 1, 1, 1, 1, 1, 1 ]

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

[ 0, 0, 0, 2.062999963760376, 0, 0, -0.5375999808311462, 0, -1.9925999641418457, -0.930400013923645, -2.2300000190734863, 1.2246999740600586, 2.47160005569458, -0.8220000267028809, 0.6554999947547913, 2.5139999389648438, -0.18850000202655792, -1.009600043296814, 2.513200044631958, 0.9585999846458435, 0.37380000948905945, -1.2759000062942505, -0.8205999732017517, -2.220099925994873, -1.0163999795913696, 0.9599999785423279, -2.3261001110076904, 0.322299987077713, -0.1817999929189682, -2.6893999576568604 ]

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

287.0224

null

PW91D

kJ/mol

null

192.828008

kJ/mol

MOPAC_2118/PM7_reference

Dimethyl nitrogen, anion

2,118

-1

1

C[N-]C

3.1.0

C[N-]C

2024.03.5

C[N]C

20240905

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

Dimethyl nitrogen, anion H=24.7 HR=BM1979

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

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

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

[ 0, 0, 0, 1.4486000537872314, 0, 0, 1.9016000032424927, 0, 1.0104000568389893, 1.7654999494552612, -0.9272000193595886, -0.5056999921798706, 1.9009000062942505, 0.8495000004768372, -0.5476999878883362, -0.5353999733924866, 1.1800999641418457, 0.6473000049591064, -0.249099999666214, 2.1328999996185303, 0.16110000014305115, -1.6339000463485718, 1.0987000465393066, 0.5963000059127808, -0.25760000944137573, 1.2757999897003174, 1.715000033378601 ]

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

103.3448

null

BM1979

kJ/mol

null

101.051968

kJ/mol

MOPAC_2119/PM7_reference

Dimethyl oxalate

2,119

0

1

COC(=O)C(=O)OC

3.1.0

COC(=O)C(=O)OC

2024.03.5

COC(=O)C(=O)OC

20240905

[ "PM7" ]

Dimethyl oxalate H=-169.52 HR=NIST

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

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

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

[ 0, 0, 0, 1.4283000230789185, 0, 0, 2.011899948120117, 0, 1.2137999534606934, 3.522200107574463, 0.052299998700618744, 1.0210000276565552, 3.9867000579833984, -1.211400032043457, 0.973800003528595, 5.401899814605713, -1.347000002861023, 0.8379999995231628, 1.4398000240325928, -0.011099999770522118, 2.265199899673462, 4.188199996948242, 1.0444999933242798, 0.9470000267028809, -0.23929999768733978, -0.002099999925121665, -1.0709999799728394, -0.37869998812675476, 0.9027000069618225, 0.492000013589859, -0.3797999918460846, -0.9000999927520752, 0.49549999833106995, 5.537799835205078, -2.435800075531006, 0.821399986743927, 5.909900188446045, -0.8942000269889832, 1.6966999769210815, 5.738999843597412, -0.8884000182151794, -0.09790000319480896 ]

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

-709.27168

null

NIST

kJ/mol

null

-662.448536

kJ/mol

MOPAC_2120/PM7_reference

Dimethyl perfluoroether

2,120

0

1

FC(OC(F)(F)F)(F)F

3.1.0

FC(F)(F)OC(F)(F)F

2024.03.5

C(OC(F)(F)F)(F)(F)F

20240905

[ "PM7" ]

Dimethyl perfluoroether HR=DUPONT H=-368.95

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

[ 8, 6, 6, 9, 9, 9, 9, 9, 9 ]

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

[ 0, 0, 0, 1.3913999795913696, 0, 0, -0.6545000076293945, 0, -1.2279000282287598, 1.7755999565124512, 0.0032999999821186066, 1.2617000341415405, -1.9486000537872314, 0.0038999998942017555, -0.9735000133514404, 1.8863999843597412, -1.0719000101089478, -0.593999981880188, 1.888100028038025, 1.0674999952316284, -0.6003000140190125, -0.3634999990463257, -1.072100043296814, -1.9438999891281128, -0.3580999970436096, 1.0672999620437622, -1.948699951171875 ]

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

-1,543.6868

null

DUPONT

kJ/mol

null

-1,532.017624

kJ/mol

MOPAC_2121/PM7_reference

Dimethyl peroxide

2,121

0

1

COOC

3.1.0

COOC

2024.03.5

COOC

20240905

[ "PM7" ]

Dimethyl peroxide H=-30.1 HR=C&P1970 I=10.6 IR=LLNBS82

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

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

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

[ -0.1907999962568283, -0.03739999979734421, 0.04699999839067459, 1.2167999744415283, -0.04830000177025795, 0.13580000400543213, 1.590499997138977, 1.3526999950408936, 0.1469999998807907, 2.9899001121520996, 1.3452999591827393, -0.029500000178813934, 3.251300096511841, 2.4105000495910645, 0.007499999832361937, 3.2629001140594482, 0.9168000221252441, -0.9994000196456909, 3.48580002784729, 0.8014000058174133, 0.781000018119812, -0.5234000086784363, 0.4226999878883362, -0.8888999819755554, -0.44929999113082886, -1.1038000583648682, 0.0649000033736229, -0.6353999972343445, 0.4779999852180481, 0.9050999879837036 ]

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

-125.9384

null

C&P1970

kJ/mol

10.6

null

LLNBS82

eV

null

-115.7922

kJ/mol

MOPAC_2122/PM7_reference

Dimethyl phosphate anion

2,122

-1

1

[O][P-](=O)(OC)OC

3.1.0

CO[P+2](=O)([O-])OC

2024.03.5

COP(=O)([O])OC

20240905

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

Dimethyl phosphate anion H=-285.5 HR=PW91D

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

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

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

[ 0, 0, 0, 1.4859000444412231, 0, 0, -0.5633999705314636, 0, -1.5605000257492065, -0.8385000228881836, 0.8931000232696533, 0.838699996471405, -0.6328999996185303, -1.4746999740600586, 0.35690000653266907, -0.17880000174045563, 1.0096999406814575, -2.4867000579833984, -0.18330000340938568, -2.676300048828125, -0.27300000190734863, -0.5435000061988831, 2.0081000328063965, -2.209700107574463, -0.6966000199317932, 0.671500027179718, -3.397700071334839, 0.902899980545044, 1.0469000339508057, -2.6738998889923096, -0.5557000041007996, -3.4405999183654785, 0.42579999566078186, -0.6575000286102295, -2.8024001121520996, -1.2551000118255615, 0.9047999978065491, -2.7769999504089355, -0.3736000061035156 ]

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

-1,194.532

null

PW91D

kJ/mol

null

-1,147.031048

kJ/mol

MOPAC_2123/PM7_reference

Dimethyl phthalate

2,123

0

1

COC(=O)c1ccccc1C(=O)OC

3.1.0

COC(=O)c1ccccc1C(=O)OC

2024.03.5

COC(=O)C1=CC=CC=C1C(=O)OC

20240905

[ "PM7" ]

Dimethyl phthalate H=-144.9 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 ]

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

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

[ 0.014600000344216824, -0.03709999844431877, -0.05959999933838844, 1.3831000328063965, 0.01510000042617321, 0.20890000462532043, 2.2077999114990234, 0.8615999817848206, -0.5311999917030334, 1.6562000513076782, 1.6689000129699707, -1.5254000425338745, 0.28630000352859497, 1.631700038909912, -1.7783000469207764, -0.5379999876022339, 0.777400016784668, -1.0470000505447388, -0.8931000232696533, -0.9433000087738037, 0.6827999949455261, -1.9871000051498413, -0.6826000213623047, 1.1090999841690063, -0.3269999921321869, -2.1721999645233154, 0.7714999914169312, -1.0342999696731567, -3.127500057220459, 1.5586999654769897, 1.9678000211715698, -0.7914000153541565, 1.3049999475479126, 1.5276000499725342, -0.9546999931335449, 2.4121999740600586, 3.1535000801086426, -1.3170000314712524, 0.8973000049591064, 3.8538999557495117, -2.087100028991699, 1.8701000213623047, -1.6132999658584595, 0.7488999962806702, -1.2375999689102173, 3.280900001525879, 0.8877000212669373, -0.3328999876976013, 2.300800085067749, 2.3317999839782715, -2.1022000312805176, -0.14489999413490295, 2.271199941635132, -2.548099994659424, -2.058000087738037, -3.2488999366760254, 1.1892999410629272, -1.034999966621399, -2.8073999881744385, 2.607599973678589, -0.4442000091075897, -4.040900230407715, 1.4221999645233154, 3.235100030899048, -2.921799898147583, 2.216900110244751, 4.1433000564575195, -1.4501999616622925, 2.712899923324585, 4.728499889373779, -2.4437999725341797, 1.3144999742507935 ]

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

-606.2616

null

NIST

kJ/mol

null

-588.31224

kJ/mol

MOPAC_2124/PM7_reference

Dimethyl propanedinitrile

2,124

0

1

N#CC(C#N)(C)C

3.1.0

CC(C)(C#N)C#N

2024.03.5

CC(C)(C#N)C#N

20240905

[ "PM7" ]

Dimethyl propanedinitrile H=47.12 HR=NIST

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

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

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

[ 0, 0, 0, 1.5390000343322754, 0, 0, 2.088099956512451, 0, 1.4371999502182007, 2.017400026321411, 1.1931999921798706, -0.6960999965667725, 2.3879001140594482, 2.1459999084472656, -1.233299970626831, 2.017400026321411, -1.1922999620437622, -0.6978999972343445, 2.38919997215271, -2.143199920654297, -1.2379000186920166, -0.4000000059604645, -0.8838000297546387, 0.5145000219345093, -0.40799999237060547, -0.0020000000949949026, -1.020300030708313, -0.39989998936653137, 0.8859999775886536, 0.5109999775886536, 1.7490999698638916, -0.8831999897956848, 1.9948999881744385, 3.1868999004364014, -0.0031999999191612005, 1.454300045967102, 1.7545000314712524, 0.8866000175476074, 1.9926999807357788 ]

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

197.15008

null

NIST

kJ/mol

null

188.974544

kJ/mol

MOPAC_2125/PM7_reference

Dimethyl rhenium bromide

2,125

0

1

C[Re](Br)C

3.1.0

C[Re](C)Br

2024.03.5

C[Re](C)Br

20240905

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

Dimethyl rhenium bromide H=145.7 HR=PW91D

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

[ 75, 6, 6, 35, 1, 1, 1, 1, 1, 1 ]

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

[ 0, 0, 0, 2.0587000846862793, 0, 0, -1.1555999517440796, 0, -1.7029999494552612, -1.169800043106079, -0.06989999860525131, 2.1947999000549316, 2.4235000610351562, 0.8568000197410583, 0.5710999965667725, 2.4282000064849854, -0.9168999791145325, 0.4643999934196472, 2.420799970626831, 0.062199998646974564, -1.0260000228881836, -1.8291000127792358, 0.8598999977111816, -1.6881999969482422, -0.5058000087738037, 0.055399999022483826, -2.5768001079559326, -1.7511999607086182, -0.9147999882698059, -1.746999979019165 ]

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

609.6088

null

PW91D

kJ/mol

null

577.379448

kJ/mol

MOPAC_2126/PM7_reference

Dimethyl rhenium chloride

2,126

0

1

C[Re](Cl)C

3.1.0

C[Re](C)Cl

2024.03.5

C[Re](C)Cl

20240905

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

Dimethyl rhenium chloride H=137.3 HR=PW91D

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

[ 75, 6, 6, 17, 1, 1, 1, 1, 1, 1 ]

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

[ 0, 0, 0, 2.0058999061584473, 0, 0, -1.3645000457763672, 0, -1.468000054359436, -0.9225999712944031, -0.24690000712871552, 2.1070001125335693, 2.2934000492095947, 0.8288999795913696, 0.6694999933242798, 2.180799961090088, -0.972599983215332, 0.5131000280380249, 2.498500108718872, 0.052000001072883606, -0.9672999978065491, -2.0453999042510986, 0.8306999802589417, -1.2102999687194824, -1.0073000192642212, 0.05299999937415123, -2.4921998977661133, -1.861299991607666, -0.970300018787384, -1.2374999523162842 ]

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

574.4632

null

PW91D

kJ/mol

null

553.693824

kJ/mol

MOPAC_2127/PM7_reference

Dimethyl rhenium fluoride

2,127

0

1

C[Re](F)C

3.1.0

C[Re](C)F

2024.03.5

C[Re](C)F

20240905

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

Dimethyl rhenium fluoride H=102.6 HR=PW91D

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

[ 75, 6, 6, 9, 1, 1, 1, 1, 1, 1 ]

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

[ 0, 0, 0, 2.0945000648498535, 0, 0, -1.048699975013733, 0, -1.7628999948501587, -0.6431000232696533, -0.57669997215271, 1.697100043296814, 2.463399887084961, 0.6940000057220459, 0.7522000074386597, 2.4727001190185547, -0.9972000122070312, 0.21610000729560852, 2.430299997329712, 0.3073999881744385, -0.9879000186920166, -2.061500072479248, 0.36579999327659607, -1.593500018119812, -0.5364000201225281, 0.6414999961853027, -2.4791998863220215, -1.1030999422073364, -1.0133999586105347, -2.166300058364868 ]

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

429.2784

null

PW91D

kJ/mol

null

399.59292

kJ/mol

MOPAC_2128/PM7_reference

Dimethyl rhenium iodide

2,128

0

1

C[Re](I)C

3.1.0

C[Re](C)I

2024.03.5

C[Re](C)I

20240905

[ "UHF", "RELSCF=100", "PM7" ]

Dimethyl rhenium iodide H=160.5 HR=PW91D

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

[ 75, 6, 6, 53, 1, 1, 1, 1, 1, 1 ]

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

[ 0, 0, 0, 2.0764000415802, 0, 0, -1.0362000465393066, 0, -1.795699954032898, -1.2645000219345093, -0.041600000113248825, 2.1947999000549316, 2.37280011177063, 0.027499999850988388, 1.0514999628067017, 2.4151999950408936, -0.9164000153541565, -0.48829999566078186, 2.415800094604492, 0.8877999782562256, -0.5375999808311462, -1.6548999547958374, 0.9006999731063843, -1.81850004196167, -0.288100004196167, -0.0006000000284984708, -2.59089994430542, -1.6540000438690186, -0.9014999866485596, -1.8158999681472778 ]

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

671.532

null

PW91D

kJ/mol

null

539.740184

kJ/mol

MOPAC_2129/PM7_reference

Dimethyl strontium

2,129

0

1

C[Sr]C

3.1.0

C[Sr]C

2024.03.5

C[Sr]C

20240905

[ "PM7" ]

Dimethyl strontium H=28.4 HR=PW91D

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

[ 38, 6, 6, 1, 1, 1, 1, 1, 1 ]

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

[ 0, 0, 0, 2.3835999965667725, 0, 0, -2.383500099182129, 0, -0.026499999687075615, 2.6661999225616455, -0.5368000268936157, 0.8644000291824341, 2.6626999378204346, -0.4812999963760376, -0.8978000283241272, 2.664900064468384, 1.0174000263214111, 0.03150000050663948, -2.657099962234497, 0.862500011920929, -0.5712000131607056, -2.6582999229431152, -0.8996999859809875, -0.5063999891281128, -2.6779000759124756, 0.03750000149011612, 0.9868999719619751 ]

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

118.8256

null

PW91D

kJ/mol

null

140.904568

kJ/mol

MOPAC_2130/PM7_reference

Dimethyl sulfate

2,130

0

1

COS(OC)([O])[O]

3.1.0

CO[S+2]([O-])([O-])OC

2024.03.5

COS([O])([O])OC

20240905

[ "PM7" ]

Dimethyl sulfate H=-164.2 HR=NIST

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

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

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

[ -0.0421999990940094, -0.022099999710917473, -0.022199999541044235, 2.592600107192993, 0.11760000139474869, 0.006800000090152025, 2.9135000705718994, 2.7409000396728516, -0.07590000331401825, 3.588200092315674, 0.1679999977350235, 1.034500002861023, 2.544300079345703, -0.9057000279426575, -0.9934999942779541, 1.1175999641418457, 0.2085999995470047, 0.7501000165939331, 2.565200090408325, 1.5703999996185303, -0.7843000292778015, -0.01979999989271164, -1.0211000442504883, -0.47859999537467957, -0.16060000658035278, 0.7631999850273132, -0.7799999713897705, -0.8514999747276306, 0.039799999445676804, 0.7214999794960022, 3.9500999450683594, 2.6861000061035156, 0.2838999927043915, 2.21370005607605, 2.9214999675750732, 0.75, 2.8134000301361084, 3.528700113296509, -0.8385000228881836 ]

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

-687.0128

null

NIST

kJ/mol

null

-683.021264

kJ/mol

MOPAC_2131/PM7_reference

Dimethyl sulfite

2,131

0

1

COS(=O)OC

3.1.0

CO[S+2](=O)OC

2024.03.5

COS(=O)OC

20240905

[ "PM7" ]

Dimethyl sulfite H=-115.5 HR=NIST

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

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

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

[ -0.007499999832361937, -0.06800000369548798, 0.09759999811649323, 1.644700050354004, -0.04100000113248825, -0.08829999715089798, 1.9150999784469604, 1.6004999876022339, -0.05260000005364418, -0.910099983215332, 0.09839999675750732, -0.965399980545044, 1.812600016593933, 2.4161999225616455, -1.19159996509552, 1.90339994430542, -0.45559999346733093, -1.468000054359436, -1.8315999507904053, -0.38510000705718994, -0.6079999804496765, -0.5605000257492065, -0.38920000195503235, -1.88510000705719, -1.0816999673843384, 1.1693999767303467, -1.1266000270843506, 2.33240008354187, 3.339600086212158, -0.8974000215530396, 0.7572000026702881, 2.623300075531006, -1.403499960899353, 2.309999942779541, 1.9638999700546265, -2.0604000091552734 ]

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

-483.252

null

NIST

kJ/mol

null

-500.88756

kJ/mol

MOPAC_2132/PM7_reference

Dimethyl sulfone

2,132

0

1

CS(=O)(=O)C

3.1.0

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

2024.03.5

CS(=O)(=O)C

20240905

[ "PM7" ]

Dimethyl sulfone H=-89.1 HR=NIST S=74.24 CP=23.9

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

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

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

[ 0, 0, 0, 1.7848000526428223, 0, 0, 2.2399001121520996, 0, 1.7259999513626099, 2.2214999198913574, -1.2573000192642212, -0.5672000050544739, 2.221299886703491, 1.2580000162124634, -0.5658000111579895, -0.38580000400543213, -0.0010000000474974513, -1.0298999547958374, -0.41929998993873596, 0.8878999948501587, 0.4830999970436096, -0.4194999933242798, -0.886900007724762, 0.48489999771118164, 3.334199905395508, -0.0015999999595806003, 1.8356000185012817, 1.8776999711990356, -0.8863999843597412, 2.255500078201294, 1.8803999423980713, 0.8883000016212463, 2.254300117492676 ]

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

-372.7944

null

NIST

kJ/mol

null

310.62016

J/mol/K

99.9976

J/mol/K

null

-383.873632

kJ/mol

MOPAC_2133/PM7_reference

Dimethyl sulfoxide

2,133

0

1

CS(=O)C

3.1.0

C[S+2](C)=O

2024.03.5

CS(=O)C

20240905

[ "SYMMETRY", "PM7" ]

Dimethyl sulfoxide H=-36.09 HR=C&P1970 I=9.01 IR=LLNBS82 D=3.96 DR=MCC1974

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

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

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

[ 0.0017999999690800905, -0.029200000688433647, 0.0272000003606081, -1.378600001335144, 1.1677000522613525, 0.003599999938160181, 1.3811999559402466, 1.1690000295639038, 0.004000000189989805, 0.0017999999690800905, -0.6280999779701233, 1.3823000192642212, -2.3294999599456787, 0.6251000165939331, -0.01600000075995922, 2.3324999809265137, 0.6269999742507935, -0.01549999974668026, -1.4005999565124512, 1.8016999959945679, 0.8944000005722046, -1.332800030708313, 1.8095999956130981, -0.8762999773025513, 1.3350000381469727, 1.8109999895095825, -0.8755999803543091, 1.4026000499725342, 1.8028000593185425, 0.8949999809265137 ]

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

-151.00056

null

C&P1970

kJ/mol

9.01

null

LLNBS82

eV

null

3.96

MCC1974

D

-157.230536

kJ/mol

MOPAC_2134/PM7_reference

Dimethyl thioether

2,134

0

1

CSC

3.1.0

CSC

2024.03.5

CSC

20240905

[ "SYMMETRY", "PM7" ]

Dimethyl thioether D=1.5 I=8.65 H=-8.9 HR=C&P1970 IR=RDSH1977 DR=MCC1963

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

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

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

[ 0, 0, 0, 1.1409000158309937, 1.4189000129699707, 0, 1.1409000158309937, -1.4189000129699707, 0, 0.5396000146865845, 2.3366000652313232, 0, 0.5396000146865845, -2.3366000652313232, 0, 1.779099941253662, 1.4329999685287476, 0.8883000016212463, 1.779099941253662, 1.4329999685287476, -0.8883000016212463, 1.779099941253662, -1.4329999685287476, 0.8883000016212463, 1.779099941253662, -1.4329999685287476, -0.8883000016212463 ]

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

-37.2376

null

C&P1970

kJ/mol

8.65

null

RDSH1977

eV

null

1.5

MCC1963

D

-30.781688

kJ/mol

MOPAC_2135/PM7_reference

Dimethyl zinc

2,135

0

1

C[Zn]C

3.1.0

C[Zn]C

2024.03.5

C[Zn]C

20240905

[ "SYMMETRY", "PM7" ]

Dimethyl zinc I=9.4 H=12.67 HR=WEPS1982 IR=LLNBS82 D=0.4 DR=MCC1974

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

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

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

[ 0, 0, 0, 1.996999979019165, 0, 0, -1.996999979019165, 0, 0, 2.339099884033203, 0, -1.0233999490737915, -2.339099884033203, 0.8863000273704529, -0.5116999745368958, 2.339099884033203, 0.8863000273704529, 0.5116999745368958, 2.339099884033203, -0.8863000273704529, 0.5116999745368958, -2.339099884033203, 0, 1.0233999490737915, -2.339099884033203, -0.8863000273704529, -0.5116999745368958 ]

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

53.01128

null

WEPS1982

kJ/mol

9.4

null

LLNBS82

eV

null

0.4

MCC1974

D

49.279152

kJ/mol

MOPAC_2136/PM7_reference

Dimethylamine

2,136

0

1

CNC

3.1.0

CNC

2024.03.5

CNC

20240905

[ "PM7" ]

Dimethylamine DR=NLM1967 I=8.93 IR=MT1973 D=1.03 HR=C&P1970 H=-4.43 S=65.27 CP=16.90

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

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

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

[ 0, 0, 0, 1.4780000448226929, 0, 0, 1.9358999729156494, 0, 0.9997000098228455, 1.8310999870300293, -0.8877999782562256, -0.5515000224113464, 1.8395999670028687, 0.8880000114440918, -0.546500027179718, -0.5364000201225281, 1.1655000448226929, 0.7321000099182129, -0.2443999946117401, 2.0894999504089355, 0.20399999618530273, -1.6385999917984009, 1.1167000532150269, 0.7146000266075134, -0.2046000063419342, 1.2425999641418457, 1.7776000499725342, -0.3499999940395355, -0.8658999800682068, 0.40799999237060547 ]

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

-18.53512

null

C&P1970

kJ/mol

8.93

null

MT1973

eV

273.08968

J/mol/K

70.7096

J/mol/K

1.03

NLM1967

D

-17.748528

kJ/mol

MOPAC_2137/PM7_reference

Dimethylaminetrimethylgermane

2,137

0

1

CN([Ge](C)(C)C)C

3.1.0

CN(C)[Ge](C)(C)C

2024.03.5

CN(C)[Ge](C)(C)C

20240905

[ "PM7" ]

Dimethylaminetrimethylgermane H=-29.1 HR=BLPP1972

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

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

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

[ 0, 0, 0, 1.94350004196167, 0, 0, 2.6249001026153564, 0, 1.8202999830245972, 3.688999891281128, -0.22050000727176666, 1.816100001335144, 2.648400068283081, -1.5032000541687012, -1.0082999467849731, 2.4442999362945557, 1.6854000091552734, -0.737500011920929, 2.0929999351501465, -0.7494999766349792, 2.401599884033203, 2.4530999660491943, 0.9891999959945679, 2.2462000846862793, -0.37040001153945923, -0.335999995470047, -0.9646000266075134, -0.3375999927520752, 1.0192999839782715, 0.19290000200271606, -0.3587999939918518, -0.6600000262260437, 0.7864000201225281, 2.399600028991699, -2.4274001121520996, -0.4912000000476837, 3.728300094604492, -1.4076000452041626, -1.087399959564209, 2.2100000381469727, -1.5104000568389893, -2.0027999877929688, 3.8886001110076904, 1.8960000276565552, -0.6807000041007996, 1.909500002861023, 1.8631000518798828, -2.0852999687194824, 4.097300052642822, 2.9570000171661377, -0.9199000000953674, 4.478700160980225, 1.2684999704360962, -1.3671000003814697, 4.250500202178955, 1.7197999954223633, 0.34769999980926514, 2.0415000915527344, 2.923099994659424, -2.377500057220459, 0.8238000273704529, 1.6607999801635742, -2.085200071334839, 2.3775999546051025, 1.2343000173568726, -2.8592000007629395 ]

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

-121.7544

null

BLPP1972

kJ/mol

null

-88.0732

kJ/mol

MOPAC_2138/PM7_reference

Dimethylaminetrimethyltin

2,138

0

1

CN([Sn](C)(C)C)C

3.1.0

CN(C)[Sn](C)(C)C

2024.03.5

CN(C)[Sn](C)(C)C

20240905

[ "PM7" ]

Dimethylaminetrimethyltin H=-4.3 HR=BLPP1972

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

[ 6, 50, 6, 1, 6, 7, 1, 1, 1, 1, 1, 1, 1, 1, 6, 6, 1, 1, 1, 1, 1, 1 ]

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

[ 0, 0, 0, 2.1422998905181885, 0, 0, 2.8322999477386475, 0, 2.0309998989105225, 3.918600082397461, -0.058800000697374344, 2.0662999153137207, 2.8821001052856445, 1.7541999816894531, -0.9814000129699707, 2.814500093460083, -1.6527999639511108, -0.9815000295639038, 2.4342000484466553, -0.8550000190734863, 2.5741000175476074, 2.522200107574463, 0.9063000082969666, 2.546799898147583, -0.3774999976158142, -0.2863999903202057, -0.9811999797821045, -0.38999998569488525, 0.9879000186920166, 0.2378000020980835, -0.3939000070095062, -0.7035999894142151, 0.73089998960495, 2.297499895095825, 2.630500078201294, -0.7069000005722046, 2.825900077819824, 1.635599970817566, -2.0631000995635986, 3.9203999042510986, 1.9448000192642212, -0.7163000106811523, 4.071599960327148, -1.7222000360488892, -1.726099967956543, 2.179500102996826, -2.9690001010894775, -0.9185000061988831, 4.572700023651123, -0.7415000200271606, -1.759600043296814, 3.8968000411987305, -2.036600112915039, -2.771899938583374, 4.778500080108643, -2.4407999515533447, -1.2723000049591064, 1.229099988937378, -2.929500102996826, -0.3625999987125397, 2.8264999389648438, -3.7135000228881836, -0.41940000653266907, 1.9493999481201172, -3.3480000495910645, -1.9316999912261963 ]

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

-17.9912

null

BLPP1972

kJ/mol

null

27.4052

kJ/mol

MOPAC_2139/PM7_reference

Dimethylaminomethanol

2,139

0

1

OCN(C)C

3.1.0

CN(C)CO

2024.03.5

CN(C)CO

20240905

[ "PM7" ]

Dimethylaminomethanol H=-48.6 HR=NIST

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

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

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

[ -0.007300000172108412, 0.003599999938160181, -0.004000000189989805, 1.468999981880188, -0.002199999988079071, 0.0020000000949949026, -0.5338000059127808, 1.3828999996185303, -0.008200000040233135, -0.5710999965667725, -0.8050000071525574, -1.080299973487854, -0.31470000743865967, -0.28299999237060547, -2.369999885559082, 1.8388999700546265, -1.0401999950408936, -0.013000000268220901, 1.9287999868392944, 0.5507000088691711, -0.8303999900817871, 1.8184000253677368, 0.44920000433921814, 0.9478999972343445, -0.26840001344680786, 1.9558000564575195, -0.9111999869346619, -1.6338000297546387, 1.3515000343322754, 0.065700002014637, -0.15940000116825104, 1.9183000326156616, 0.8792999982833862, -1.6823999881744385, -0.7914999723434448, -1.0332000255584717, -0.18790000677108765, -1.843999981880188, -1.020400047302246, 0.628600001335144, -0.3142000138759613, -2.599600076675415 ]

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

-203.3424

null

NIST

kJ/mol

null

-217.718624

kJ/mol

MOPAC_2140/PM7_reference

Dimethylarsenic chloride

2,140

0

1

C[As](Cl)C

3.1.0

C[As](C)Cl

2024.03.5

C[As](C)Cl

20240905

[ "PM7" ]

Dimethylarsenic chloride D=3.06 DR=MCC1974

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

[ 33, 6, 1, 1, 1, 6, 1, 1, 1, 17 ]

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

[ 0, 0, 0, 1.9509999752044678, 0, 0, 2.3434998989105225, 0, 1.0325000286102295, 2.4228999614715576, -0.8500999808311462, -0.5164999961853027, 2.353100061416626, 0.9059000015258789, -0.48969998955726624, -0.4507000148296356, -1.8910000324249268, 0.17180000245571136, 0.1875, -2.5804998874664307, -0.40290001034736633, -0.3887999951839447, -2.2170000076293945, 1.2252999544143677, -1.4848999977111816, -2.0899999141693115, -0.16339999437332153, -0.26649999618530273, 0.12319999933242798, -2.2411000728607178 ]

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

null

3.06

MCC1974

D

-55.41708

kJ/mol

MOPAC_2141/PM7_reference

Dimethylberyllium

2,141

0

1

C[Be]C

3.1.0

C[Be]C

2024.03.5

[Be](C)C

20240905

[ "SYMMETRY", "PM7" ]

Dimethylberyllium I=10.67 IR=CCG1970

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

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

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

[ 0, 0, 0, 1.600600004196167, 0, 0, -1.600600004196167, 0, 0, 1.9565000534057617, 0, -1.0236999988555908, -1.9565000534057617, 0.8865000009536743, -0.5117999911308289, 1.9565000534057617, 0.8865000009536743, 0.5117999911308289, 1.9565000534057617, -0.8865000009536743, 0.5117999911308289, -1.9565000534057617, 0, 1.0236999988555908, -1.9565000534057617, -0.8865000009536743, -0.5117999911308289 ]

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

null

10.67

null

CCG1970

eV

null

-237.739064

kJ/mol

MOPAC_2142/PM7_reference

Dimethylchloroborane

2,142

0

1

CB(Cl)C

3.1.0

CB(C)Cl

2024.03.5

B(C)(C)Cl

20240905

[ "PM7" ]

Dimethylchloroborane D=0.86 DR=MCC1974

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

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

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

[ 0, 0, 0, 1.5825999975204468, 0, 0, 1.937000036239624, 0, 1.0404000282287598, 1.9993000030517578, -0.8845000267028809, -0.49050000309944153, 1.9986000061035156, 0.8885999917984009, -0.4869000017642975, -0.8302000164985657, -1.3424999713897705, -0.09880000352859497, -1.07260000705719, -1.5327999591827393, -1.1540000438690186, -0.26989999413490295, -2.2060999870300293, 0.2718000113964081, -1.7773000001907349, -1.2888000011444092, 0.4490000009536743, -0.8388000130653381, 1.5053000450134277, 0.11289999634027481 ]

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

null

0.86

MCC1974

D

-216.25004

kJ/mol

MOPAC_2143/PM7_reference

Dimethylformamide

2,143

0

1

O=CN(C)C

3.1.0

CN(C)C=O

2024.03.5

CN(C)C=O

20240905

[ "PM7" ]

Dimethylformamide DR=NLM1967 D=3.82 H=-45.8 HR=C&P1970

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

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

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

[ 0, 0, 0, 1.458400011062622, 0, 0, 1.8504999876022339, 0, 1.0341999530792236, 1.8631000518798828, -0.8881999850273132, -0.5135999917984009, 1.8507000207901, 0.8963000178337097, -0.5156999826431274, -0.6500999927520752, 1.1323000192642212, 0.652999997138977, -0.3709000051021576, 2.082900047302246, 0.16779999434947968, -1.753999948501587, 1.0302000045776367, 0.5873000025749207, -0.3799000084400177, 1.1812000274658203, 1.721500039100647, -0.7353000044822693, -1.0044000148773193, -0.5828999876976013, -0.16699999570846558, -1.8178999423980713, -1.0540000200271606, -1.9508999586105347, -0.9746000170707703, -0.5666999816894531 ]

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

-191.6272

null

C&P1970

kJ/mol

null

3.82

NLM1967

D

-183.393088

kJ/mol

MOPAC_2144/PM7_reference

Dimethylgermane

2,144

0

1

C[GeH2]C

3.1.0

C[GeH2]C

2024.03.5

C[GeH2]C

20240905

[ "SYMMETRY", "PM7" ]

Dimethylgermane D=0.616 DR=MCC1974

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

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

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

[ 0, 0, 0, 1.111299991607666, 1.5885000228881836, 0, 1.111299991607666, -1.5885000228881836, 0, -0.8629999756813049, 0, -1.247499942779541, -0.8629999756813049, 0, 1.247499942779541, 0.49129998683929443, 2.482300043106079, 0, 0.49129998683929443, -2.482300043106079, 0, 1.7467000484466553, 1.5994000434875488, 0.8833000063896179, 1.7467000484466553, 1.5994000434875488, -0.8833000063896179, 1.7467000484466553, -1.5994000434875488, 0.8833000063896179, 1.7467000484466553, -1.5994000434875488, -0.8833000063896179 ]

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

null

0.616

MCC1974

D

-9.945368

kJ/mol

MOPAC_2145/PM7_reference

Dimethylgermanium dichloride

2,145

0

1

C[Ge](Cl)(Cl)C

3.1.0

C[Ge](C)(Cl)Cl

2024.03.5

C[Ge](C)(Cl)Cl

20240905

[ "PM7" ]

Dimethylgermanium dichloride D=3.14 DR=MCC1974

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

[ 17, 32, 17, 6, 6, 1, 1, 1, 1, 1, 1 ]

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

[ 0, 0, 0, 2.154400110244751, 0, 0, 2.624000072479248, 0, 2.1013998985290527, 2.7191998958587646, 1.657099962234497, -0.7081999778747559, 2.719899892807007, -1.6562000513076782, -0.7095000147819519, 2.2802000045776367, 2.4749999046325684, -0.12700000405311584, 2.294300079345703, -2.4744999408721924, -0.11879999935626984, 3.8089001178741455, 1.7342000007629395, -0.6578999757766724, 2.3922998905181885, 1.7493000030517578, -1.7479000091552734, 3.810699939727783, -1.726099967956543, -0.6746000051498413, 2.378700017929077, -1.7547999620437622, -1.7440999746322632 ]

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

null

3.14

MCC1974

D

-322.343728

kJ/mol

MOPAC_2146/PM7_reference

Dimethylmagnesium

2,146

0

1

C[Mg]C

3.1.0

C[Mg]C

2024.03.5

C[Mg]C

20240905

[ "PM7" ]

Dimethylmagnesium H=15.3 HR=GPSS1993

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

[ 12, 6, 1, 1, 1, 6, 1, 1, 1 ]

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

[ 0, 0, 0, 2.0589001178741455, 0, 0, 2.3991000652313232, 0, 1.020900011062622, 2.3984999656677246, -0.8842999935150146, -0.5105999708175659, 2.3986001014709473, 0.8841000199317932, -0.5109000205993652, -2.0589001178741455, -0.004100000020116568, -0.002199999988079071, -2.39739990234375, -0.01269999984651804, -1.0235999822616577, -2.3977999687194824, -0.8848000168800354, 0.5149000287055969, -2.401099920272827, 0.8835999965667725, 0.5006999969482422 ]

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

64.0152

null

GPSS1993

kJ/mol

null

-35.325512

kJ/mol

MOPAC_2147/PM7_reference

Dimethylmercury, cation

2,147

1

2

C[Hg][CH3+]

3.1.0

C[Hg]C

2024.03.5

C[Hg]C

20240905

[ "CHARGE=1", "PM7" ]

Dimethylmercury, cation H=233.9 HR=WEPS1982

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

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

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

[ 0, 0, 0, 1.0990999937057495, 0, 0, -0.45489999651908875, 0, -1.0013999938964844, -0.45339998602867126, -0.7190999984741211, 0.697700023651123, -0.5231000185012817, 1.986299991607666, 0.8357999920845032, -0.9926000237464905, 3.901900053024292, 1.6374000310897827, -0.03880000114440918, 4.440899848937988, 1.7690000534057617, -1.649999976158142, 4.406300067901611, 0.9089000225067139, -1.5033999681472778, 3.7339000701904297, 2.6008999347686768 ]

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

978.6376

null

WEPS1982

kJ/mol

null

1,015.79152

kJ/mol

MOPAC_2148/PM7_reference

Dimethylmercury

2,148

0

1

C[Hg]C

3.1.0

C[Hg]C

2024.03.5

C[Hg]C

20240905

[ "PM7" ]

Dimethylmercury H=22.3 I=9.33 HR=WEPS1982 IR=FUNK1976

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

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

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

[ 0, 0, 0, 2.0732998847961426, 0, 0, 2.4753000736236572, 0, 1.0196000337600708, -2.073199987411499, 0, -0.0015999999595806003, -2.4749999046325684, -0.9980999827384949, -0.210099995136261, 2.475100040435791, -0.8828999996185303, -0.510200023651123, 2.4748001098632812, 0.8833000063896179, -0.5097000002861023, -2.4760000705718994, 0.3192000091075897, 0.9664999842643738, -2.4742000102996826, 0.6791999936103821, -0.762499988079071 ]

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

93.3032

null

WEPS1982

kJ/mol

9.33

null

FUNK1976

eV

null

88.964392

kJ/mol

MOPAC_2149/PM7_reference

Dimethylphosphine

2,149

0

1

CPC

3.1.0

CPC

2024.03.5

CPC

20240905

[ "SYMMETRY", "PM7" ]

Dimethylphosphine HR=YK1964 H=-15.0 D=1.23 I=9.10 IR=LLNBS82 DR=MCC1963

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

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

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

[ 0, 0, 0, 1.8741999864578247, 0, 0, 2.3942999839782715, 0, 1.8006999492645264, 2.1958000659942627, 1.3897000551223755, -0.42879998683929443, -0.4237000048160553, 0.8008999824523926, 0.6506999731063843, -0.4237000048160553, 0.14579999446868896, -1.0216000080108643, -0.4237000048160553, -0.9677000045776367, 0.35830000042915344, 1.9566999673843384, 0.8550000190734863, 2.3680999279022217, 2.0880000591278076, -0.9329000115394592, 2.330199956893921, 3.501800060272217, 0.055799998342990875, 1.9219000339508057 ]

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

-62.76

null

YK1964

kJ/mol

9.1

null

LLNBS82

eV

null

1.23

MCC1963

D

-79.341192

kJ/mol

MOPAC_2150/PM7_reference

Dimethylselenium

2,150

0

1

C[Se]C

3.1.0

C[Se]C

2024.03.5

C[Se]C

20240905

[ "SYMMETRY", "PM7" ]

Dimethylselenium I=8.4 IR=LLNBS82 D=1.41 DR=MCC1974

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

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

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

[ 0, 0, 0, 1.2670999765396118, 1.476099967956543, 0, 1.2670999765396118, -1.476099967956543, 0, 0.6654000282287598, 2.3791000843048096, 0, 0.6654000282287598, -2.3791000843048096, 0, 1.8849999904632568, 1.4407999515533447, 0.8881999850273132, 1.8849999904632568, 1.4407999515533447, -0.8881999850273132, 1.8849999904632568, -1.4407999515533447, 0.8881999850273132, 1.8849999904632568, -1.4407999515533447, -0.8881999850273132 ]

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

null

8.4

null

LLNBS82

eV

null

1.41

MCC1974

D

-70.496216

kJ/mol

MOPAC_2151/PM7_reference

Dimethylsilane

2,151

0

1

C[SiH2]C

3.1.0

C[SiH2]C

2024.03.5

C[SiH2]C

20240905

[ "PM7" ]

Dimethylsilane D=0.75 DR=NLM1967 H=-20.0 I=11.2 IR=LLNBS82 HR=CATCH

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

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

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

[ 0, 0, 0, 1.857699990272522, 0, 0, -0.6590999960899353, 0, -1.7360999584197998, -0.48030000925064087, 1.180899977684021, 0.7020999789237976, -0.47999998927116394, -1.1812000274658203, 0.70169997215271, 2.277600049972534, 0.0019000000320374966, 1.0218000411987305, 2.2665998935699463, -0.8891000151634216, -0.5133000016212463, 2.266900062561035, 0.8870000243186951, -0.5167999863624573, -1.7633999586105347, 0.0015999999595806003, -1.7666000127792358, -0.3240000009536743, -0.8889999985694885, -2.300600051879883, -0.3212999999523163, 0.8870999813079834, -2.3018999099731445 ]

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

-83.68

null

CATCH

kJ/mol

11.2

null

LLNBS82

eV

null

0.75

NLM1967

D

-93.035424

kJ/mol

MOPAC_2152/PM7_reference

Dimethylsilyl

2,152

0

2

C[SiH]C

3.1.0

C[SiH-]C

2024.03.5

C[SiH]C

20240905

[ "PM7" ]

Dimethylsilyl H=14.3 HR=RW1981

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

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

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

[ 0, 0, 0, 1.826300024986267, 0, 0, -0.8906000256538391, 0, -1.5949000120162964, -0.7276999950408936, 0.054099999368190765, 1.2381999492645264, 2.2360000610351562, 0.9133999943733215, -0.4765999913215637, 2.259500026702881, -0.04859999939799309, 1.017199993133545, 2.242000102996826, -0.8580999970436096, -0.5648999810218811, -0.6845999956130981, 0.9192000031471252, -2.1793999671936035, -0.5910000205039978, -0.8511999845504761, -2.237799882888794, -1.9890999794006348, -0.06120000034570694, -1.4763000011444092 ]

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

59.8312

null

RW1981

kJ/mol

null

-31.961576

kJ/mol

MOPAC_2153/PM7_reference

Dimethylstannane

2,153

0

1

C[SnH2]C

3.1.0

C[SnH2]C

2024.03.5

C[SnH2]C

20240905

[ "SYMMETRY", "PM7" ]

Dimethylstannane H=21 D=0.78 HR=WEPS1982 DR=GM1971

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

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

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

[ 0, 0, 0, 1.2350000143051147, 1.7460999488830566, 0, 1.2350000143051147, -1.7460999488830566, 0, -0.974399983882904, 0, -1.3997999429702759, -0.974399983882904, 0, 1.3997999429702759, 0.6413000226020813, 2.655400037765503, 0, 0.6413000226020813, -2.655400037765503, 0, 1.878499984741211, 1.7716000080108643, 0.8758000135421753, 1.878499984741211, 1.7716000080108643, -0.8758000135421753, 1.878499984741211, -1.7716000080108643, 0.8758000135421753, 1.878499984741211, -1.7716000080108643, -0.8758000135421753 ]

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

87.864

null

WEPS1982

kJ/mol

null

0.78

GM1971

D

71.102896

kJ/mol

MOPAC_2154/PM7_reference

Dimethyltin dibromide

2,154

0

1

C[Sn](Br)(Br)C

3.1.0

C[Sn](C)(Br)Br

2024.03.5

C[Sn](C)(Br)Br

20240905

[ "PM7" ]

Dimethyltin dibromide H=-52.6 HR=PW91D D=3.6 DR=PW91D

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

[ 35, 50, 35, 6, 6, 1, 1, 1, 1, 1, 1 ]

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

[ 0, 0, 0, 2.405600070953369, 0, 0, 3.080199956893921, 0, 2.3090999126434326, 3.0978000164031982, 1.7734999656677246, -0.9240000247955322, 3.1001999378204346, -1.7685999870300293, -0.9314000010490417, 2.663800001144409, 1.909999966621399, -1.9174000024795532, 2.847399950027466, 2.6658999919891357, -0.3449000120162964, 4.183000087738037, 1.7704999446868896, -1.048200011253357, 2.690200090408325, -1.8854999542236328, -1.937399983406067, 2.8243000507354736, -2.665800094604492, -0.3716000020503998, 4.188199996948242, -1.777400016784668, -1.027500033378601 ]

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

-220.0784

null

PW91D

kJ/mol

null

3.6

PW91D

D

-189.196296

kJ/mol

MOPAC_2155/PM7_reference

Dimethyltin dichloride

2,155

0

1

C[Sn](Cl)(Cl)C

3.1.0

C[Sn](C)(Cl)Cl

2024.03.5

C[Sn](C)(Cl)Cl

20240905

[ "PM7" ]

Dimethyltin dichloride H=-71 D=4.41 DR=GM1971 HR=NSS1965

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

[ 17, 50, 17, 6, 6, 1, 1, 1, 1, 1, 1 ]

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

[ 0, 0, 0, 2.3320999145507812, 0, 0, 3.002000093460083, 0, 2.2335000038146973, 3.013400077819824, 1.773900032043457, -0.9222000241279602, 3.0144999027252197, -1.7732000350952148, -0.9225999712944031, 2.552500009536743, 1.9221999645233154, -1.902899980545044, 2.776900053024292, 2.658600091934204, -0.32249999046325684, 4.096399784088135, 1.7689000368118286, -1.0699000358581543, 2.579200029373169, -1.9050999879837036, -1.917199969291687, 2.7499001026153564, -2.660900115966797, -0.3391000032424927, 4.101200103759766, -1.7812999486923218, -1.0401999950408936 ]

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

-297.064

null

NSS1965

kJ/mol

null

4.41

GM1971

D

-266.608664

kJ/mol

MOPAC_2156/PM7_reference

Dimethyltin difluoride

2,156

0

1

C[Sn](F)(F)C

3.1.0

C[Sn](C)(F)F

2024.03.5

C[Sn](C)(F)F

20240905

[ "PM7" ]

Dimethyltin difluoride H=-139.5 HR=PW91D D=4.5 DR=PW91D

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

[ 9, 50, 9, 6, 6, 1, 1, 1, 1, 1, 1 ]

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

[ 0, 0, 0, 1.9601000547409058, 0, 0, 2.5908000469207764, 0, 1.8559999465942383, 2.6570000648498535, 1.749899983406067, -0.9818000197410583, 2.662400007247925, -1.7547999620437622, -0.9693999886512756, 2.2881999015808105, 1.8039000034332275, -2.009200096130371, 2.3206000328063965, 2.654099941253662, -0.46459999680519104, 3.7492001056671143, 1.777999997138977, -1.0140000581741333, 2.3213000297546387, -1.8001999855041504, -2.0067999362945557, 2.302000045776367, -2.657399892807007, -0.4661000072956085, 3.7548000812530518, -1.794600009918213, -0.9714000225067139 ]

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

-583.668

null

PW91D

kJ/mol

null

4.5

PW91D

D

-547.070552

kJ/mol

MOPAC_2157/PM7_reference

Dimethyltin diiodide

2,157

0

1

C[Sn](I)(I)C

3.1.0

C[Sn](C)(I)I

2024.03.5

C[Sn](C)(I)I

20240905

[ "PM7" ]

Dimethyltin diiodide H=-23.1 HR=PW91D D=3.35 DR=PW91D

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

[ 53, 50, 53, 6, 6, 1, 1, 1, 1, 1, 1 ]

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

[ 0, 0, 0, 2.9021999835968018, 0, 0, 3.6468000411987305, 0, 2.805000066757202, 3.587100028991699, 1.7756999731063843, -0.8981000185012817, 3.585200071334839, -1.7756999731063843, -0.8996000289916992, 3.1565001010894775, 1.9228999614715576, -1.8940999507904053, 3.3352999687194824, 2.6695001125335693, -0.31790000200271606, 4.6743998527526855, 1.7832000255584717, -1.0230000019073486, 3.1751999855041504, -1.9098999500274658, -1.905900001525879, 3.3104000091552734, -2.670799970626831, -0.3319000005722046, 4.675000190734863, -1.795199990272522, -1.0003999471664429 ]

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

-96.6504

null

PW91D

kJ/mol

null

3.35

PW91D

D

-132.034488

kJ/mol

MOPAC_2158/PM7_reference

Dinitrogen pentoxide

2,158

0

1

O=N(=O)ON(=O)=O

3.1.0

O=[N+2](=O)O[N+2](=O)=O

2024.03.5

N(=O)(=O)ON(=O)=O

20240905

[ "PM7" ]

Dinitrogen pentoxide H=2.7 HR=JANAF86 I=12.3 IR=LLNBS82

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

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

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

[ 0.012600000016391277, -0.05400000140070915, 0.11270000040531158, 1.1992000341415405, 0.03440000116825104, -0.007000000216066837, 1.5882999897003174, 1.420199990272522, -0.06279999762773514, 2.941999912261963, 1.7766000032424927, 0.27489998936653137, 3.5408999919891357, 1.0202000141143799, 0.9805999994277954, 3.2135000228881836, 2.841399908065796, -0.1973000019788742, 2.06850004196167, -0.776199996471405, -0.133200004696846 ]

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

11.2968

null

JANAF86

kJ/mol

12.3

null

LLNBS82

eV

null

-19.924208

kJ/mol

MOPAC_2159/PM7_reference

Dinitrogen tetroxide

2,159

0

1

O=N(=O)N(=O)=O

3.1.0

O=[N+2](=O)[N+2](=O)=O

2024.03.5

N(=O)(=O)N(=O)=O

20240905

[ "PM7" ]

Dinitrogen tetroxide H=2.17 HR=JANAF86 I=11.4 IR=LLNBS82

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

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

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

[ 0, 0, 0, 1.5621000528335571, 0, 0, 2.05049991607666, 0, 1.094499945640564, -0.4875999987125397, 1.0947999954223633, 0.00009999999747378752, -0.4884999990463257, -1.0944000482559204, 0.0008999999845400453, 2.0495998859405518, -0.0008999999845400453, -1.0949000120162964 ]

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

9.07928

null

JANAF86

kJ/mol

11.4

null

LLNBS82

eV

null

29.702216

kJ/mol

MOPAC_2160/PM7_reference

Dinitrogen trioxide

2,160

0

1

O=NN(=O)=O

3.1.0

O=N[N+2](=O)=O

2024.03.5

N(=O)N(=O)=O

20240905

[ "PM7" ]

Dinitrogen trioxide HR=JANAF86 H=19.8

[ 1, 2, 3, 4, 5 ]

[ 7, 7, 8, 8, 8 ]

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

[ 0, 0, 0, 1.5006999969482422, 0, 0, 1.9975999593734741, 0, 1.0504000186920166, -0.5680999755859375, 0, 1.0729999542236328, -0.49939998984336853, 0, -1.100100040435791 ]

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

82.8432

null

JANAF86

kJ/mol

null

82.2156

kJ/mol

MOPAC_2161/PM7_reference

Dinitromethane

2,161

0

1

O=N(=O)CN(=O)=O

3.1.0

O=[N+2](=O)C[N+2](=O)=O

2024.03.5

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

20240905

[ "PM7" ]

Dinitromethane H=-13.3 HR=IP1973 S=85.59 CP=20.65

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

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

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

[ 0, 0, 0, 1.50409996509552, 0, 0, -0.5367000102996826, 0, -1.4040000438690186, -0.36309999227523804, 0.9075999855995178, 0.5490999817848206, -0.38280001282691956, -0.90829998254776, 0.5347999930381775, 2.0369999408721924, -0.781499981880188, 0.7584999799728394, 2.058000087738037, 0.7973999977111816, -0.7222999930381775, -0.05009999871253967, -0.7871000170707703, -2.1840999126434326, -1.4464000463485718, 0.7702000141143799, -1.6269999742507935 ]

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

-55.6472

null

IP1973

kJ/mol

null

358.10856

J/mol/K

86.3996

J/mol/K

null

-34.379928

kJ/mol

MOPAC_2162/PM7_reference

Dinitrophenylmethane

2,162

0

1

O=N(=O)C(c1ccccc1)N(=O)=O

3.1.0

O=[N+2](=O)C(c1ccccc1)[N+2](=O)=O

2024.03.5

C1=CC=C(C=C1)C(N(=O)=O)N(=O)=O

20240905

[ "PM7" ]

Dinitrophenylmethane H=8.3 HR=NIST

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

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

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

[ 0, 0, 0, 1.3938000202178955, 0, 0, 2.091399908065796, 0, 1.205399990081787, 1.38919997215271, 0.00019999999494757503, 2.4124999046325684, -0.007699999958276749, -0.002400000113993883, 2.4149999618530273, -0.699400007724762, -0.0035000001080334187, 1.2067999839782715, 2.1191000938415527, 0.004800000227987766, 3.720400094985962, 2.9056999683380127, -1.2910000085830688, 3.8529999256134033, 2.4658000469207764, -2.097899913787842, 4.643099784851074, 3.877000093460083, -1.4296000003814697, 3.144700050354004, 3.0759999752044678, 1.177899956703186, 3.8392999172210693, 2.8585000038146973, 2.1461000442504883, 3.146199941635132, 3.9609999656677246, 1.0699000358581543, 4.661799907684326, -0.544700026512146, 0.001500000013038516, -0.9440000057220459, 1.9401999711990356, 0.0012000000569969416, -0.9430000185966492, 3.184799909591675, 0.00009999999747378752, 1.200600028038025, -0.5626000165939331, -0.003599999938160181, 3.3529000282287598, -1.7884000539779663, -0.006099999882280827, 1.2039999961853027, 1.4138000011444092, 0.07460000365972519, 4.6031999588012695 ]

[ 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, 7, 1, 5, 6, 2, 5, 17, 1, 6, 18, 1, 7, 11, 1, 7, 8, 1, 7, 19, 1, 8, 10, 2, 8, 9, 2, 11, 12, 2, 11, 13, 2 ]

34.7272

null

NIST

kJ/mol

null

83.311808

kJ/mol

MOPAC_2163/PM7_reference

Dioctylamine

2,163

0

1

CCCCCCCCNCCCCCCCC

3.1.0

CCCCCCCCNCCCCCCCC

2024.03.5

CCCCCCCCNCCCCCCCC

20240905

[ "PM7" ]

Dioctylamine H=-76.53 HR=NIST

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

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

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

[ 0, 0, 0, 1.529099941253662, 0, 0, 2.0752999782562256, 0, 1.434000015258789, 3.609299898147583, -0.005200000014156103, 1.4318000078201294, 4.152599811553955, -0.004900000058114529, 2.8664000034332275, 5.6869001388549805, -0.01730000041425228, 2.8638999462127686, 6.226799964904785, -0.009999999776482582, 4.297599792480469, 7.765100002288818, -0.04050000011920929, 4.289400100708008, 8.25629997253418, 0.08009999990463257, 5.682799816131592, 9.729999542236328, -0.06340000033378601, 5.75029993057251, 10.166500091552734, -0.05290000140666962, 7.22599983215332, 11.694700241088867, -0.08860000222921371, 7.328400135040283, 12.1358003616333, -0.08990000188350677, 8.797900199890137, 13.665900230407715, -0.12300000339746475, 8.903499603271484, 14.107000350952148, -0.1256999969482422, 10.372599601745605, 15.637499809265137, -0.16089999675750732, 10.481100082397461, 16.079500198364258, -0.16410000622272491, 11.944600105285645, -0.400299996137619, -0.8827999830245972, 0.5105999708175659, -0.4000000059604645, 0.8847000002861023, 0.5074999928474426, -0.396699994802475, -0.0015999999595806003, -1.0211000442504883, 1.9069000482559204, -0.8822000026702881, -0.550000011920929, 1.9067000150680542, 0.8830999732017517, -0.5489000082015991, 1.6927000284194946, -0.8797000050544739, 1.9838000535964966, 1.6992000341415405, 0.8845999836921692, 1.9808000326156616, 3.9839999675750732, -0.8895000219345093, 0.883899986743927, 3.989799976348877, 0.8755999803543091, 0.8820000290870667, 3.7660000324249268, -0.8816999793052673, 3.4182000160217285, 3.782099962234497, 0.8837000131607056, 3.4112000465393066, 6.056700229644775, -0.9063000082969666, 2.3199000358581543, 6.070199966430664, 0.8600999712944031, 2.309499979019165, 5.826700210571289, -0.8700000047683716, 4.863999843597412, 5.879499912261963, 0.89410001039505, 4.836699962615967, 8.128700256347656, -0.9577999711036682, 3.7802000045776367, 8.159199714660645, 0.8288000226020813, 3.7174999713897705, 7.798999786376953, -0.5992000102996826, 6.287899971008301, 10.099599838256836, -0.9818000197410583, 5.247399806976318, 10.177300453186035, 0.8039000034332275, 5.2154998779296875, 9.723699569702148, -0.909600019454956, 7.764900207519531, 9.766599655151367, 0.8546000123023987, 7.720799922943115, 12.091899871826172, -0.9829000234603882, 6.813199996948242, 12.130399703979492, 0.7832000255584717, 6.804599761962891, 11.700300216674805, -0.9592999815940857, 9.32450008392334, 11.739800453186035, 0.8057000041007996, 9.3125, 14.062600135803223, -1.0164999961853027, 8.386899948120117, 14.100799560546875, 0.748199999332428, 8.379199981689453, 13.670700073242188, -0.9945999979972839, 10.898900032043457, 13.712800025939941, 0.7692000269889832, 10.888899803161621, 16.033199310302734, -1.0550999641418457, 9.96399974822998, 16.07390022277832, 0.7096999883651733, 9.956399917602539, 15.730400085449219, 0.7318000197410583, 12.469900131225586, 15.685400009155273, -1.0351999998092651, 12.4798002243042, 17.171300888061523, -0.1915999948978424, 12.029600143432617 ]

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

-320.20152

null

NIST

kJ/mol

null

-321.670104

kJ/mol

MOPAC_2164/PM7_reference

Dioxybismethanol

2,164

0

1

OCOOCO

3.1.0

OCOOCO

2024.03.5

C(O)OOCO

20240905

[ "PM7" ]

Dioxybismethanol H=-124.5 HR=NIST

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

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

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

[ 0.14900000393390656, -0.35850000381469727, 0.4106000065803528, 1.4464999437332153, -0.08789999783039093, -0.04830000177025795, 1.7280999422073364, 1.2841999530792236, -0.007799999788403511, 1.9818999767303467, 1.6368000507354736, 1.3630000352859497, 0.9567000269889832, 2.4965999126434326, 1.7791999578475952, -0.23649999499320984, 1.7978999614715576, 2.013000011444092, -0.4560000002384186, 0.4025999903678894, 0.2565999925136566, 1.5230000019073486, -0.3212999999523163, -1.1288000345230103, 2.1006999015808105, -0.697700023651123, 0.5964000225067139, 0.6862000226974487, 3.2637999057769775, 1.03410005569458, 1.3517999649047852, 2.90120005607605, 2.7325000762939453, -0.06430000066757202, 0.8708000183105469, 2.2976999282836914 ]

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

-520.908

null

NIST

kJ/mol

null

-501.962848

kJ/mol

MOPAC_2165/PM7_reference

Dipentyl ether

2,165

0

1

CCCCCOCCCCC

3.1.0

CCCCCOCCCCC

2024.03.5

CCCCCOCCCCC

20240905

[ "PM7" ]

Dipentyl ether H=-93.1 HR=NIST

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

[ 6, 6, 6, 6, 6, 8, 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", "C", "C", "C", "C", "O", "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" ]

[ -0.04859999939799309, -0.3562999963760376, -0.042399998754262924, 1.3392000198364258, -0.9613000154495239, 0.16920000314712524, 2.3757998943328857, 0.1354999989271164, 0.44850000739097595, 3.775099992752075, -0.4666000008583069, 0.5982999801635742, 4.809899806976318, 0.6331999897956848, 0.8600999712944031, 6.108500003814697, 0.08529999852180481, 0.9611999988555908, 6.7133002281188965, -0.21559999883174896, -0.2912999987602234, 8.08430004119873, -0.7871999740600586, 0.07989999651908875, 9.080400466918945, 0.33160001039505005, 0.40369999408721924, 10.460399627685547, -0.24799999594688416, 0.7404000163078308, 11.46049976348877, 0.8634999990463257, 1.0601999759674072, -0.38119998574256897, 0.2011999934911728, 0.8402000069618225, -0.059300001710653305, 0.3346000015735626, -0.8924999833106995, -0.7954000234603882, -1.1327999830245972, -0.24169999361038208, 1.3154000043869019, -1.6813000440597534, 1.0089999437332153, 1.6353000402450562, -1.5461000204086304, -0.7218000292778015, 2.098099946975708, 0.6912999749183655, 1.3641999959945679, 2.365600109100342, 0.878000020980835, -0.3718999922275543, 3.7988998889923096, -1.2015999555587769, 1.4254000186920166, 4.04640007019043, -1.037500023841858, -0.3084999918937683, 4.677599906921387, 1.0895999670028687, 1.8602999448776245, 4.775199890136719, 1.4275000095367432, 0.09640000015497208, 11.134699821472168, 1.4610999822616577, 1.919100046157837, 11.585399627685547, 1.5458999872207642, 0.21220000088214874, 6.7906999588012695, 0.7053999900817871, -0.8934999704360962, 6.097400188446045, -0.9546999931335449, -0.8317999839782715, 7.970399856567383, -1.4565000534057617, 0.9578999876976013, 8.461999893188477, -1.4189000129699707, -0.7437000274658203, 8.698800086975098, 0.9312999844551086, 1.2532999515533447, 9.160200119018555, 1.032099962234497, -0.4474000036716461, 10.379199981689453, -0.9402999877929688, 1.5995999574661255, 10.83080005645752, -0.85589998960495, -0.1062999963760376, 12.446700096130371, 0.4519999921321869, 1.301200032234192 ]

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

-389.5304

null

NIST

kJ/mol

null

-375.363376

kJ/mol

MOPAC_2166/PM7_reference

Dipentyl ketone

2,166

0

1

CCCCCC(=O)CCCCC

3.1.0

CCCCCC(=O)CCCCC

2024.03.5

CCCCCC(=O)CCCCC

20240905

[ "PM7" ]

Dipentyl ketone H=-92.59 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, 6, 6, 6, 6, 6, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

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

[ 0, 0, 0, 1.5285999774932861, 0, 0, 2.0803000926971436, 0, 1.4321999549865723, 3.612299919128418, -0.00419999985024333, 1.4154000282287598, 4.178500175476074, -0.003800000064074993, 2.8387999534606934, 5.6875, -0.01080000028014183, 2.8148999214172363, 6.365799903869629, -0.00419999985024333, 4.164599895477295, 7.888999938964844, -0.0215000007301569, 4.009699821472168, 8.581100463867188, -0.017100000753998756, 5.376699924468994, 10.106399536132812, -0.03530000150203705, 5.207699775695801, 10.806900024414062, -0.03189999982714653, 6.565999984741211, 6.311999797821045, -0.020999999716877937, 1.7851999998092651, -0.40139999985694885, 0.8845000267028809, 0.5065000057220459, -0.40149998664855957, -0.8827999830245972, 0.5094000101089478, -0.3959999978542328, -0.0017000000225380063, -1.0218000411987305, 1.9056999683380127, 0.8823000192642212, -0.5515999794006348, 1.9056999683380127, -0.8827999830245972, -0.5509999990463257, 1.7038999795913696, 0.8835999965667725, 1.9797999858856201, 1.7000000476837158, -0.8810999989509583, 1.9812999963760376, 3.9955999851226807, 0.8726000189781189, 0.8565000295639038, 3.991300106048584, -0.8848000168800354, 0.859499990940094, 3.8125, 0.8813999891281128, 3.3954999446868896, 3.805799961090088, -0.8848999738693237, 3.3980000019073486, 6.048299789428711, 0.8881000280380249, 4.739500045776367, 6.0304999351501465, -0.8780999779701233, 4.757500171661377, 8.215800285339355, 0.8483999967575073, 3.4056999683380127, 8.197600364685059, -0.9085999727249146, 3.421299934387207, 8.276399612426758, 0.8734999895095825, 5.956699848175049, 8.257699966430664, -0.8910999894142151, 5.971799850463867, 10.430800437927246, 0.8385999798774719, 4.611199855804443, 10.411499977111816, -0.9264000058174133, 4.626500129699707, 10.55049991607666, 0.8604000210762024, 7.147500038146973, 10.528300285339355, -0.9067999720573425, 7.163599967956543, 11.896499633789062, -0.04670000076293945, 6.449900150299072 ]

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

-387.39656

null

NIST

kJ/mol

null

-395.438208

kJ/mol

MOPAC_2167/PM7_reference

Diphenyl disulfide

2,167

0

1

c1ccc(cc1)SSc1ccccc1

3.1.0

c1ccc(SSc2ccccc2)cc1

2024.03.5

C1=CC=C(C=C1)SSC2=CC=CC=C2

20240905

[ "UHF", "PM7" ]

Diphenyl disulfide HR=WHSMC03 H=58.2

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

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

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

[ 0, 0, 0, 3.0367000102996826, 0, 0, 3.1442999839782715, 0, 1.7704999446868896, 2.8859000205993652, -1.187600016593933, 2.452899932861328, 2.9818999767303467, -1.2151999473571777, 3.843400001525879, 3.3299999237060547, -0.06040000170469284, 4.542500019073486, 3.588599920272827, 1.1233999729156494, 3.8531999588012695, 3.496999979019165, 1.156599998474121, 2.462599992752075, -0.7468000054359436, 0.36039999127388, 1.120300054550171, -1.8428000211715698, -0.41609999537467957, 1.493399977684021, -2.1812000274658203, -1.5476000308990479, 0.7529000043869019, -1.4286999702453613, -1.902500033378601, -0.36570000648498535, -0.33469998836517334, -1.1274000406265259, -0.7472000122070312, 1.3702000379562378, 1.0228999853134155, -0.46970000863075256, 2.605799913406372, -2.097100019454956, 1.9179999828338623, 2.7813000679016113, -2.1394999027252197, 4.382299900054932, 3.4000000953674316, -0.08330000191926956, 5.6290998458862305, 3.8612000942230225, 2.023900032043457, 4.400199890136719, 3.7014000415802, 2.0896999835968018, 1.934399962425232, -0.48840001225471497, 1.23989999294281, 1.7131999731063843, -2.43149995803833, -0.13930000364780426, 2.3661999702453613, -3.0344998836517334, -2.1558001041412354, 1.0496000051498413, -1.694200038909912, -2.7862000465393066, -0.9426000118255615, 0.24549999833106995, -1.4146000146865845, -1.6260000467300415 ]

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

243.5088

null

WHSMC03

kJ/mol

null

208.275336

kJ/mol

MOPAC_2168/PM7_reference

Diphenyl disulfone

2,168

0

1

O=S(=O)(S(=O)(=O)c1ccccc1)c1ccccc1

3.1.0

O=[S+4](=O)(c1ccccc1)[S+4](=O)(=O)c1ccccc1

2024.03.5

C1=CC=C(C=C1)S(=O)(=O)S(=O)(=O)C2=CC=CC=C2

20240905

[ "PM7" ]

Diphenyl disulfone H=-115.04 HR=NIST HWT=0.5

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

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

[ 0, 0, 0, 1.3942999839782715, 0, 0, 2.091399908065796, 0, 1.2071000337600708, 1.388700008392334, -0.0027000000700354576, 2.4112000465393066, -0.005499999970197678, 0.00279999990016222, 2.414799928665161, -0.6995999813079834, 0.002099999925121665, 1.2060999870300293, 2.265899896621704, 0.010200000368058681, 3.9337000846862793, 2.5905001163482666, -2.0255000591278076, 4.4878997802734375, 3.4655001163482666, -2.015199899673462, 6.011499881744385, 2.7613000869750977, -2.021899938583374, 7.214799880981445, 3.4570999145507812, -2.0248000621795654, 8.422699928283691, 4.85129976272583, -2.0253000259399414, 8.424699783325195, 5.552299976348877, -2.0243000984191895, 7.2195000648498535, 4.8597002029418945, -2.0204999446868896, 6.010000228881836, 1.4092999696731567, 0.5590000152587891, 4.959499835968018, 3.5804998874664307, 0.5654000043869019, 3.7091000080108643, 3.447499990463257, -2.5738000869750977, 3.4623000621795654, 1.274999976158142, -2.5796000957489014, 4.710599899291992, -0.5437999963760376, -0.0017999999690800905, -0.9442999958992004, 1.9386999607086182, -0.0013000000035390258, -0.9420999884605408, 3.1882998943328857, 0.004699999932199717, 1.1912000179290771, -0.569599986076355, 0.009800000116229057, 3.355600118637085, -1.7877000570297241, 0.0026000000070780516, 1.204200029373169, 1.6643999814987183, -2.0267999172210693, 7.229300022125244, 2.9112000465393066, -2.0257999897003174, 9.36400032043457, 5.394000053405762, -2.0262999534606934, 9.36970043182373, 6.640399932861328, -2.0253000259399414, 7.222599983215332, 5.424900054931641, -2.024199962615967, 5.069699764251709 ]

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

-481.32736

null

NIST

kJ/mol

null

-332.276544

kJ/mol

MOPAC_2169/PM7_reference

Diphenyl oxalate

2,169

0

1

O=C(C(=O)Oc1ccccc1)Oc1ccccc1

3.1.0

O=C(Oc1ccccc1)C(=O)Oc1ccccc1

2024.03.5

C1=CC=C(C=C1)OC(=O)C(=O)OC2=CC=CC=C2

20240905

[ "PM7" ]

Diphenyl oxalate H=-104.5 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, 6, 6, 8, 6, 6, 8, 6, 6, 6, 6, 6, 6, 8, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

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

[ 0, 0, 0, 1.395400047302246, 0, 0, 2.1052000522613525, 0, 1.2015000581741333, 1.4257999658584595, 0.0017999999690800905, 2.4182000160217285, 0.03480000048875809, -0.000699999975040555, 2.3828999996185303, -0.7028999924659729, 0.0024999999441206455, 1.2030999660491943, -0.6568999886512756, -0.131400004029274, 3.5820999145507812, -0.964900016784668, 1.0055999755859375, 4.251299858093262, -1.743399977684021, 0.5961999893188477, 5.499199867248535, -0.838100016117096, 0.3684999942779541, 6.481100082397461, -1.3299000263214111, 0.008500000461935997, 7.731200218200684, -1.4502999782562256, 1.007699966430664, 8.69219970703125, -1.819000005722046, 0.6258999705314636, 9.980600357055664, -2.059799909591675, -0.7167999744415283, 10.2746000289917, -1.934000015258789, -1.6937999725341797, 9.286199569702148, -1.5657999515533447, -1.3381999731063843, 7.990200042724609, -2.9296998977661133, 0.5169000029563904, 5.59660005569458, -0.7010999917984009, 2.1194000244140625, 3.9154000282287598, -0.5435000061988831, 0.0012000000569969416, -0.944100022315979, 1.934999942779541, 0.0017999999690800905, -0.9455999732017517, 3.1944000720977783, 0.0008999999845400453, 1.190000057220459, 1.9586000442504883, 0.003100000089034438, 3.366300106048584, -1.7901999950408936, 0.0032999999821186066, 1.2264000177383423, -1.2585999965667725, 2.048099994659424, 8.440400123596191, -1.9220999479293823, 1.3803000450134277, 10.759699821472168, -2.350800037384033, -1.0045000314712524, 11.283499717712402, -2.126800060272217, -2.7386999130249023, 9.52649974822998, -1.464400053024292, -2.08240008354187, 7.203700065612793 ]

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

-437.228

null

NIST

kJ/mol

null

-387.614128

kJ/mol

MOPAC_2170/PM7_reference

Diphenyl sulfide

2,170

0

1

c1ccc(cc1)Sc1ccccc1

3.1.0

c1ccc(Sc2ccccc2)cc1

2024.03.5

C1=CC=C(C=C1)SC2=CC=CC=C2

20240905

[ "PM7" ]

Diphenyl sulfide HR=WHSMC03 H=55.3

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

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

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

[ 0, 0, 0, 1.7695000171661377, 0, 0, 2.5385000705718994, 0, 1.5938999652862549, 1.9213999509811401, 0.004699999932199717, 2.838099956512451, 2.6933000087738037, 0.003800000064074993, 4.001699924468994, 4.081900119781494, -0.0015999999595806003, 3.9230000972747803, 4.701600074768066, -0.006200000178068876, 2.672499895095825, 3.9377999305725098, -0.005400000140070915, 1.5103000402450562, -0.5311999917030334, 0.002899999963119626, -1.2971999645233154, -1.909600019454956, 0.003000000026077032, -1.482300043106079, -2.768199920654297, -0.00009999999747378752, -0.38199999928474426, -2.2374000549316406, -0.0032999999821186066, 0.9035000205039978, -0.8543000221252441, -0.003599999938160181, 1.0950000286102295, 0.8355000019073486, 0.009600000455975533, 2.9403998851776123, 2.2014000415802, 0.007400000002235174, 4.973199844360352, 4.683199882507324, -0.002300000051036477, 4.8292999267578125, 5.78849983215332, -0.010400000028312206, 2.6061999797821045, 4.448500156402588, -0.009100000374019146, 0.5449000000953674, 0.11699999868869781, 0.005400000140070915, -2.176300048828125, -2.320499897003174, 0.005400000140070915, -2.490799903869629, -3.8454999923706055, 0, -0.5311999917030334, -2.899899959564209, -0.005799999926239252, 1.767899990081787, -0.47589999437332153, -0.007000000216066837, 2.118000030517578 ]

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

231.3752

null

WHSMC03

kJ/mol

null

226.7728

kJ/mol

MOPAC_2171/PM7_reference

Diphenyl sulfone

2,171

0

1

O=S(=O)(c1ccccc1)c1ccccc1

3.1.0

O=[S+4](=O)(c1ccccc1)c1ccccc1

2024.03.5

C1=CC=C(C=C1)S(=O)(=O)C2=CC=CC=C2

20240905

[ "PM7" ]

Diphenyl sulfone H=-28.38 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 ]

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

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

[ 0, 0, 0, 1.3942999839782715, 0, 0, 2.0905001163482666, 0, 1.2077000141143799, 1.3938000202178955, 0.009399999864399433, 2.4151999950408936, -0.0005000000237487257, 0.009600000455975533, 2.415600061416626, -0.6934000253677368, -0.010300000198185444, 1.2077000141143799, -2.460400104522705, -0.05009999871253967, 1.2079999446868896, -2.9124999046325684, 0.48429998755455017, -0.06030000001192093, -2.9126999378204346, 0.49889999628067017, 2.469899892807007, -2.8183000087738037, -1.7813999652862549, 1.2166999578475952, -2.9791998863220215, -2.460900068283081, 0.011900000274181366, -2.944700002670288, -2.4577999114990234, 2.4275999069213867, -3.2067999839782715, -3.827199935913086, 2.4323999881744385, -3.3508999347686768, -4.513599872589111, 1.2276999950408936, -3.2411000728607178, -3.8304998874664307, 0.01759999990463257, -0.5349000096321106, 0.02070000022649765, -0.9559999704360962, 1.9377000331878662, 0.004999999888241291, -0.9422000050544739, 3.1791999340057373, -0.003100000089034438, 1.208299994468689, 1.937399983406067, 0.020800000056624413, 3.357300043106079, -0.5353999733924866, 0.03970000147819519, 3.3710999488830566, -2.9159998893737793, -1.932800054550171, -0.945900022983551, -2.8547000885009766, -1.927299976348877, 3.3815999031066895, -3.303800106048584, -4.3582000732421875, 3.376800060272217, -3.553499937057495, -5.5833001136779785, 1.232100009918213, -3.3647000789642334, -4.36359977722168, -0.9223999977111816 ]

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

-118.74192

null

NIST

kJ/mol

null

-110.353

kJ/mol

MOPAC_2172/PM7_reference

Diphenyl sulfoxide

2,172

0

1

O=S(c1ccccc1)c1ccccc1

3.1.0

O=[S+2](c1ccccc1)c1ccccc1

2024.03.5

C1=CC=C(C=C1)S(=O)C2=CC=CC=C2

20240905

[ "PM7" ]

Diphenyl sulfoxide 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 ]

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

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

[ 0, 0, 0, 1.3945000171661377, 0, 0, 2.0903000831604004, 0, 1.2075999975204468, 1.3930000066757202, 0.010599999688565731, 2.4149999618530273, -0.00139999995008111, 0.015599999576807022, 2.4177000522613525, -0.6884999871253967, 0.00009999999747378752, 1.208299994468689, -2.488100051879883, 0.025100000202655792, 1.210800051689148, -2.891900062561035, 0.304500013589859, -0.19169999659061432, -2.7265000343322754, -1.7462999820709229, 1.4337999820709229, -2.467099905014038, -2.335200071334839, 2.666800022125244, -3.20740008354187, -2.506200075149536, 0.37290000915527344, -3.426800012588501, -3.8726000785827637, 0.5450000166893005, -3.1630001068115234, -4.470699787139893, 1.7756999731063843, -2.6837000846862793, -3.702199935913086, 2.835900068283081, -0.5428000092506409, 0.00430000014603138, -0.9524999856948853, 1.9378000497817993, -0.0034000000450760126, -0.9433000087738037, 3.1789000034332275, -0.007499999832361937, 1.2081999778747559, 1.937399983406067, 0.015799999237060547, 3.3564999103546143, -0.5282999873161316, 0.034299999475479126, 3.371299982070923, -2.092400074005127, -1.7529000043869019, 3.50819993019104, -3.4154000282287598, -2.0427000522613525, -0.599399983882904, -3.8015999794006348, -4.470300197601318, -0.2838999927043915, -3.3297998905181885, -5.538000106811523, 1.9092999696731567, -2.476900100708008, -4.16949987411499, 3.7959001064300537 ]

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

107.1104

null

NIST

kJ/mol

null

98.587592

kJ/mol

MOPAC_2173/PM7_reference

Diphenylethyne

2,173

0

1

c1ccc(cc1)C#Cc1ccccc1

3.1.0

C(#Cc1ccccc1)c1ccccc1

2024.03.5

C1=CC=C(C=C1)C#CC2=CC=CC=C2

20240905

[ "PM7" ]

Diphenylethyne H=92.0 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 ]

[ 6, 6, 6, 6, 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", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.3916000127792358, 0, 0, 2.0920000076293945, 0, 1.2058000564575195, 1.3997999429702759, -0.00039999998989515007, 2.4163999557495117, 0.008200000040233135, -0.000699999975040555, 2.4265999794006348, -0.697700023651123, -0.0006000000284984708, 1.2156000137329102, -4.724899768829346, -0.0032999999821186066, 1.2325999736785889, -5.42710018157959, 0.0066999997943639755, 0.019500000402331352, -6.81879997253418, 0.006099999882280827, 0.02630000002682209, -7.513899803161621, -0.0044999998062849045, 1.235200047492981, -6.816800117492676, -0.014499999582767487, 2.4428999423980713, -5.425099849700928, -0.013899999670684338, 2.446500062942505, -2.103600025177002, -0.0013000000035390258, 1.2218999862670898, -3.3187999725341797, -0.002400000113993883, 1.2288000583648682, -0.5511999726295471, 0.00019999999494757503, -0.9388999938964844, 1.9342999458312988, 0.00019999999494757503, -0.9434999823570251, 3.1800999641418457, 0.0003000000142492354, 1.2022000551223755, 1.9493000507354736, -0.0005000000237487257, 3.356100082397461, -0.536300003528595, -0.0012000000569969416, 3.3694000244140625, -4.880300045013428, 0.014999999664723873, -0.9218999743461609, -7.365699768066406, 0.013799999840557575, -0.9146999716758728, -8.60200023651123, -0.004900000058114529, 1.236199975013733, -7.362400054931641, -0.022700000554323196, 3.384700059890747, -4.876500129699707, -0.021800000220537186, 3.3868000507354736 ]

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

384.928

null

NIST

kJ/mol

null

420.943872

kJ/mol

MOPAC_2174/PM7_reference

Diphenylmercury

2,174

0

1

c1ccc(cc1)[Hg]c1ccccc1

3.1.0

c1ccc([Hg]c2ccccc2)cc1

2024.03.5

C1=CC=C(C=C1)[Hg]C2=CC=CC=C2

20240905

[ "PM7" ]

Diphenylmercury H=93.8 HR=C&P1970 I=8.3 IR=LLNBS82

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

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

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

[ 0, 0, 0, 2.027899980545044, 0, 0, 2.7327001094818115, 0, 1.2039999961853027, 2.7300000190734863, -0.006000000052154064, -1.2056000232696533, 4.128200054168701, -0.007400000002235174, 1.2015000581741333, 4.125500202178955, -0.013399999588727951, -1.2058000564575195, 4.827300071716309, -0.014700000174343586, -0.002899999963119626, 2.2230000495910645, 0.006399999838322401, 2.1673998832702637, 2.2190001010894775, -0.004399999976158142, -2.168299913406372, 4.671000003814697, -0.007699999958276749, 2.1442999839782715, 4.666100025177002, -0.018300000578165054, -2.149899959564209, 5.9145002365112305, -0.020899999886751175, -0.004000000189989805, -2.02810001373291, 0.003700000001117587, 0.004000000189989805, -2.7276999950408936, 1.2096999883651733, 0.04989999905228615, -4.123199939727783, 1.212499976158142, 0.051500000059604645, -4.827000141143799, 0.011699999682605267, 0.007899999618530273, -4.129899978637695, -1.1931999921798706, -0.03739999979734421, -2.7344000339508057, -1.1985000371932983, -0.03959999978542328, -2.2153000831604004, 2.1712000370025635, 0.0851999968290329, -4.661799907684326, 2.1570000648498535, 0.08709999918937683, -5.9141998291015625, 0.014399999752640724, 0.009100000374019146, -4.674499988555908, -2.1342999935150146, -0.07150000333786011, -2.226799964904785, -2.1624999046325684, -0.07580000162124634 ]

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

392.4592

null

C&P1970

kJ/mol

8.3

null

LLNBS82

eV

null

334.632136

kJ/mol

MOPAC_2175/PM7_reference

Dipropyl disulfide

2,175

0

1

CCCSSCCC

3.1.0

CCCSSCCC

2024.03.5

CCCSSCCC

20240905

[ "PM7" ]

Dipropyl disulfide H=-28.04 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, 16, 16, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

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

[ 0, 0, 0, 1.5312000513076782, 0, 0, 2.050100088119507, 0, 1.4361000061035156, 3.8886001110076904, -0.006399999838322401, 1.38919997215271, 4.571100234985352, -0.09000000357627869, 3.261899948120117, 4.683899879455566, 1.623900055885315, 3.9184999465942383, 5.2895002365112305, 1.5645999908447266, 5.319200038909912, 5.396399974822998, 2.978100061416626, 5.8983001708984375, -0.4034999907016754, 0.8848000168800354, 0.5048999786376953, -0.4032000005245209, -0.8841999769210815, 0.5065000057220459, -0.39329999685287476, -0.0010000000474974513, -1.023300051689148, 1.899899959564209, 0.8845000267028809, -0.5587999820709229, 1.8990000486373901, -0.8858000040054321, -0.5577999949455261, 1.6856000423431396, 0.8877000212669373, 1.982100009918213, 1.6806999444961548, -0.8863000273704529, 1.9839999675750732, 3.6823999881744385, 2.0880000591278076, 3.9458999633789062, 5.306700229644775, 2.2469000816345215, 3.2507998943328857, 4.67549991607666, 0.9350000023841858, 5.994999885559082, 6.295599937438965, 1.097499966621399, 5.299699783325195, 6.029200077056885, 3.6219000816345215, 5.276899814605713, 4.414000034332275, 3.4565000534057617, 5.979300022125244, 5.835100173950195, 2.959700107574463, 6.902900218963623 ]

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

-117.31936

null

NIST

kJ/mol

null

-115.913536

kJ/mol

MOPAC_2176/PM7_reference

Dipropyl sulfate

2,176

0

1

CCCOS(OCCC)([O])[O]

3.1.0

CCCO[S+2]([O-])([O-])OCCC

2024.03.5

CCCOS([O])([O])OCCC

20240905

[ "PM7" ]

Dipropyl sulfate H=-189.3 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 ]

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

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

[ -0.35429999232292175, -0.3303000032901764, -0.3538999855518341, 2.266200065612793, 0.12939999997615814, -0.02979999966919422, 3.485100030899048, 2.392699956893921, -0.7332000136375427, 2.764400005340576, 0.49059998989105225, 1.2670999765396118, 2.378200054168701, -1.2056000232696533, -0.5454000234603882, -0.751800000667572, -1.0054999589920044, 0.9611999988555908, 2.4386000633239746, 3.390899896621704, -0.23899999260902405, 0.6897000074386597, 0.6014999747276306, -0.13539999723434448, 2.910799980163574, 1.1624000072479248, -1.1365000009536743, -0.3465999960899353, -2.476099967956543, 0.9939000010490417, 1.370300054550171, 3.6521999835968018, -1.2970000505447388, -0.07329999655485153, -1.0515999794006348, -1.1440000534057617, -1.1553000211715698, 0.33500000834465027, -0.7373999953269958, 3.95770001411438, 2.7214999198913574, -1.6829999685287476, 4.268799781799316, 2.203399896621704, 0.026200000196695328, -0.29649999737739563, -0.4593000113964081, 1.8143999576568604, -1.843400001525879, -0.9111999869346619, 1.1187000274658203, 2.9416000843048096, 4.338200092315674, 0.039000000804662704, 1.9652999639511108, 3.029900074005127, 0.6983000040054321, -0.501800000667572, -2.9124999046325684, 1.986299991607666, 0.71670001745224, -2.6129000186920166, 0.7436000108718872, -0.9215999841690063, -3.0720999240875244, 0.2770000100135803, 0.6001999974250793, 4.336599826812744, -0.9269000291824341, 0.8646000027656555, 2.7181999683380127, -1.5848000049591064, 1.7963000535964966, 4.085999965667725, -2.2074999809265137 ]

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

-792.0312

null

NIST

kJ/mol

null

-791.784344

kJ/mol

MOPAC_2177/PM7_reference

Dipropyl sulfite

2,177

0

1

CCCOS(=O)OCCC

3.1.0

CCCO[S+2](=O)OCCC

2024.03.5

CCCOS(=O)OCCC

20240905

[ "PM7" ]

Dipropyl sulfite H=-140.5 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 ]

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

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

[ -0.020800000056624413, -0.010999999940395355, 0.0869000032544136, 1.486199975013733, 0.6692000031471252, 0.19599999487400055, 1.0844000577926636, 2.2383999824523926, 0.5670999884605408, -0.882099986076355, 0.08560000360012054, -1.0231000185012817, 0.8813999891281128, 3.2669999599456787, -0.3709999918937683, 2.0165998935699463, 0.7023000121116638, -1.1684000492095947, -2.0239999294281006, 1.0397000312805176, -0.6565999984741211, 2.2202000617980957, 3.771899938583374, -0.9176999926567078, -3.004699945449829, 1.1634999513626099, -1.8178000450134277, 2.023200035095215, 5.104700088500977, -1.6347999572753906, -1.24399995803833, -0.9531999826431274, -1.1617000102996826, -0.34119999408721924, 0.4002000093460083, -1.933899998664856, 0.36550000309944153, 4.038300037384033, 0.23770000040531158, 0.2101999968290329, 2.9254000186920166, -1.1785999536514282, -1.6222000122070312, 2.0311999320983887, -0.37450000643730164, -2.53629994392395, 0.6693000197410583, 0.2531000077724457, 2.6577000617980957, 3.02239990234375, -1.6101000308990479, 2.9482998847961426, 3.8782999515533447, -0.09130000323057175, -3.8213999271392822, 1.8523000478744507, -1.5710999965667725, -3.461199998855591, 0.19820000231266022, -2.067500114440918, -2.517899990081787, 1.544700026512146, -2.722899913787842, 2.9656999111175537, 5.461699962615967, -2.067199945449829, 1.6633000373840332, 5.882400035858154, -0.9520000219345093, 1.301900029182434, 5.018199920654297, -2.4558000564575195 ]

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

-587.852

null

NIST

kJ/mol

null

-615.579368

kJ/mol

MOPAC_2178/PM7_reference

Dipropyl sulfoxide

2,178

0

1

CCCS(=O)CCC

3.1.0

CCC[S+2](=O)CCC

2024.03.5

CCCS(=O)CCC

20240905

[ "PM7" ]

Dipropyl sulfoxide H=-60.9 HR=NIST

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

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

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

[ 0, 0, 0, 1.5321999788284302, 0, 0, 2.0592000484466553, 0, 1.4315999746322632, 3.9066998958587646, 0.009100000374019146, 1.431399941444397, 4.223199844360352, -1.4048000574111938, 2.575500011444092, 5.123199939727783, -2.4356000423431396, 1.9004000425338745, 5.377299785614014, -3.6150999069213867, 2.844599962234497, 4.28000020980835, 1.2193000316619873, 2.20770001411438, -0.39629998803138733, 0.0044999998062849045, -1.0211000442504883, -0.40049999952316284, 0.8838000297546387, 0.5101000070571899, -0.40400001406669617, -0.8837000131607056, 0.505299985408783, 1.896299958229065, 0.8884999752044678, -0.555899977684021, 1.8977999687194824, -0.8823000192642212, -0.5613999962806702, 1.6506999731063843, -0.8522999882698059, 1.9944000244140625, 1.712499976158142, 0.9039000272750854, 1.9703999757766724, 3.290299892425537, -1.8740999698638916, 2.921799898147583, 4.707300186157227, -1.0061999559402466, 3.488800048828125, 6.094799995422363, -1.9840999841690063, 1.6124999523162842, 4.670000076293945, -2.8101000785827637, 0.9613999724388123, 6.028600215911865, -4.362800121307373, 2.3789000511169434, 4.445099830627441, -4.11899995803833, 3.121799945831299, 5.864200115203857, -3.289299964904785, 3.771199941635132 ]

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

-254.8056

null

NIST

kJ/mol

null

-233.8856

kJ/mol

MOPAC_2179/PM7_reference

Dipropyldiazene

2,179

0

1

CCCN=NCCC

3.1.0

CCCN=NCCC

2024.03.5

CCCN=NCCC

20240905

[ "PM7" ]

Dipropyldiazene H=12.4 HR=NIST

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

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

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

[ -0.03700000047683716, 0.0007999999797903001, 0.007600000128149986, 1.4831000566482544, 0.09139999747276306, -0.0908999964594841, 1.9217000007629395, 1.5614999532699585, -0.2093999981880188, 3.376800060272217, 1.5806000232696533, -0.4424000084400177, 4.034299850463867, 2.3006999492645264, 0.3296999931335449, 5.489200115203857, 2.3217999935150146, 0.09600000083446503, 5.923500061035156, 3.7934000492095947, -0.024900000542402267, 7.44320011138916, 3.888700008392334, -0.12389999628067017, -0.4205999970436096, 0.5498999953269958, 0.8751000165939331, -0.5245000123977661, 0.4074000120162964, -0.8855999708175659, -0.3637000024318695, -1.0408999919891357, 0.11079999804496765, 1.8507000207901, -0.4839000105857849, -0.9642000198364258, 1.9565999507904053, -0.37380000948905945, 0.795199990272522, 1.4508999586105347, 2.039599895477295, -1.0992000102996826, 1.5952999591827393, 2.1410000324249268, 0.6812000274658203, 5.961900234222412, 1.8460999727249146, 0.9857000112533569, 5.816199779510498, 1.7422000169754028, -0.7942000031471252, 5.448400020599365, 4.255199909210205, -0.911899983882904, 5.554200172424316, 4.368800163269043, 0.847100019454956, 7.932700157165527, 3.483299970626831, 0.7684999704360962, 7.828100204467773, 3.341399908065796, -0.9922000169754028, 7.76639986038208, 4.931700229644775, -0.22709999978542328 ]

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

51.8816

null

NIST

kJ/mol

null

34.467792

kJ/mol

MOPAC_2180/PM7_reference

Dipropyldithiocarbamic acid

2,180

0

1

CCCN(C(=S)S)CCC

3.1.0

CCCN(CCC)C(=S)S

2024.03.5

CCCN(CCC)C(=S)S

20240905

[ "PM7" ]

Dipropyldithiocarbamic acid H=-3.63 HR=NIST

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

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

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

[ 0.008999999612569809, -0.04470000043511391, -0.03009999915957451, 1.0484000444412231, 0.1290999948978424, 1.007699966430664, 0.41200000047683716, 0.26919999718666077, 2.4014999866485596, 1.5062999725341797, 0.44839999079704285, 3.4495999813079834, -0.48989999294281006, 1.2203999757766724, -0.599399983882904, 0.3199999928474426, 1.6253999471664429, -1.8444000482559204, -0.20469999313354492, 2.948899984359741, -2.3917999267578125, -0.41679999232292175, -1.2582000494003296, -0.3986999988555908, 0.11060000211000443, -2.693000078201294, 0.27379998564720154, -1.6504000425338745, -1.3214999437332153, -1.7196999788284302, 1.7652000188827515, -0.7282000184059143, 0.9945999979972839, 1.6532000303268433, 1.030900001525879, 0.7609000205993652, -0.19550000131130219, -0.6295999884605408, 2.6357998847961426, -0.29089999198913574, 1.1212999820709229, 2.424799919128418, 2.1268999576568604, 1.3280999660491943, 3.2479000091552734, 2.1679999828338623, -0.42660000920295715, 3.4923999309539795, 1.0755000114440918, 0.5746999979019165, 4.450500011444092, -1.57669997215271, 1.1588000059127808, -0.8342000246047974, -0.4129999876022339, 2.0178000926971436, 0.17829999327659607, 0.26409998536109924, 0.840499997138977, -2.624500036239624, 1.3940999507904053, 1.7095999717712402, -1.591599941253662, -1.253100037574768, 2.8719000816345215, -2.7051000595092773, -0.13609999418258667, 3.7539000511169434, -1.6512000560760498, 0.3702000081539154, 3.2667999267578125, -3.271199941635132, -1.847499966621399, -2.6545000076293945, -1.7635999917984009 ]

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

-15.18792

null

NIST

kJ/mol

null

-25.434536

kJ/mol

MOPAC_2181/PM7_reference

Disilane

2,181

0

1

[SiH3][SiH3]

3.1.0

[SiH3][SiH3]

2024.03.5

[SiH3][SiH3]

20240905

[ "PM7" ]

Disilane HR=PRK1975 H=17.1

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

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

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

[ 0, 0, 0, 2.1912999153137207, 0, 0, 2.7109999656677246, 0, 1.3680000305175781, 2.7107999324798584, -1.1847000122070312, -0.6843000054359436, 2.710200071334839, 1.184999942779541, -0.6841999888420105, -0.5192000269889832, 1.1887999773025513, 0.677299976348877, -0.5189999938011169, -0.007400000002235174, -1.368299961090088, -0.5199000239372253, -1.180899977684021, 0.690500020980835 ]

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

71.5464

null

PRK1975

kJ/mol

null

85.905888

kJ/mol

MOPAC_2182/PM7_reference

Disodium chloride, cation

2,182

1

Cl[Na+].[Na]

3.1.0

[NaH2-].[Na]Cl

2024.03.5

[Na].[Na]Cl

20240905

[ "CHARGE=1", "PM7" ]

Disodium chloride, cation H=60.2 HR=SNS1994

[ 1, 2, 3 ]

[ 11, 17, 11 ]

[ "Na", "Cl", "Na" ]

[ 0, 0, 0, 2.5353000164031982, 0, 0, 5.071700096130371, 0, 0 ]

[ 1, 2, 1 ]

251.8768

null

SNS1994

kJ/mol

null

311.967408

kJ/mol

MOPAC_2183/PM7_reference

Disodium fluoride, cation

2,183

1

F[Na+].[Na]

3.1.0

F[Na].[NaH2-]

2024.03.5

F[Na].[Na]

20240905

[ "CHARGE=1", "PM7" ]

Disodium fluoride, cation H=15.2 HR=SNS1994

[ 1, 2, 3 ]

[ 11, 9, 11 ]

[ "Na", "F", "Na" ]

[ 0, 0, 0, 2.024199962615967, 0, 0, 4.0518999099731445, 0, 0 ]

[ 1, 2, 1 ]

63.5968

null

SNS1994

kJ/mol

null

125.022104

kJ/mol

MOPAC_2184/PM7_reference

Disodium oxide

2,184

0

1

[Na]O[Na]

3.1.0

[Na]O[Na]

2024.03.5

O([Na])[Na]

20240905

[ "SYMMETRY", "PM7" ]

Disodium oxide H=-8.6 HR=SS1991

[ 1, 2, 3 ]

[ 11, 8, 11 ]

[ "Na", "O", "Na" ]

[ 0, 0, 0, 1.9551000595092773, 0, 0, 3.907900094985962, 0, 0.0940999984741211 ]

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

-35.9824

null

SS1991

kJ/mol

null

-57.827064

kJ/mol

MOPAC_2185/PM7_reference

Dispiro[2.2.2.2]deca-4,9-diene

2,185

0

1

C1CC21C=CC1(C=C2)CC1

3.1.0

C1=CC2(C=CC13CC3)CC2

2024.03.5

C1CC12C=CC3(CC3)C=C2

20240905

[ "PM7" ]

Dispiro[2.2.2.2]deca-4,9-diene H=72.3 HR=NIST

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

[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 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", "H", "H" ]

[ -0.0006000000284984708, -0.00570000009611249, 0.0007999999797903001, 1.3380000591278076, -0.0052999998442828655, 0.010400000028312206, 2.128999948501587, 1.239400029182434, -0.06129999831318855, 1.3381999731063843, 2.4834001064300537, -0.1436000019311905, -0.00039999998989515007, 2.4830000400543213, -0.15309999883174896, -0.7912999987602234, 1.2382999658584595, -0.08250000327825546, -2.1171000003814697, 1.191499948501587, -0.8424999713897705, -2.129199981689453, 1.2839000225067139, 0.656499981880188, 3.4656999111175537, 1.1933000087738037, -0.8021000027656555, 3.455899953842163, 1.2857999801635742, 0.6973000168800354, -0.5722000002861023, -0.9308000206947327, 0.05420000106096268, 1.9092999696731567, -0.9300000071525574, 0.07240000367164612, 1.9098000526428223, 3.408600091934204, -0.1964000016450882, -0.5720000267028809, 3.407599925994873, -0.2143000066280365, -2.4133999347686768, 0.26969999074935913, -1.3339999914169312, -2.413599967956543, 2.0459001064300537, -1.44350004196167, -2.4344000816345215, 2.2053000926971436, 1.1432000398635864, -2.434499979019165, 0.42899999022483826, 1.2523000240325928, 3.7702999114990234, 2.0478999614715576, -1.3990000486373901, 3.769700050354004, 0.27160000801086426, -1.289199948310852, 3.7527999877929688, 0.4311999976634979, 1.2971999645233154, 3.753200054168701, 2.2074999809265137, 1.187999963760376 ]

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

302.5032

null

NIST

kJ/mol

null

268.098168

kJ/mol

MOPAC_2186/PM7_reference

Divinyl ether

2,186

0

1

C=COC=C

3.1.0

C=COC=C

2024.03.5

C=COC=C

20240905

[ "PM7" ]

Divinyl ether H=-3.27 HR=C&P1970

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

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

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

[ 0, 0, 0, 1.333299994468689, 0, 0, 1.9220999479293823, 0, 1.2460999488830566, 3.2788000106811523, -0.00430000014603138, 1.3596999645233154, 4.19290018081665, -0.010700000450015068, 0.3917999863624573, 5.251800060272217, -0.013899999670684338, 0.5938000082969666, 3.9867000579833984, -0.013500000350177288, -0.6625000238418579, 3.462599992752075, -0.0017999999690800905, 2.4349000453948975, 1.992799997329712, 0.00039999998989515007, -0.8555999994277954, -0.5889999866485596, 0.0006000000284984708, -0.9007999897003174, -0.5946000218391418, -0.0006000000284984708, 0.9000999927520752 ]

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

-13.68168

null

C&P1970

kJ/mol

null

-29.564144

kJ/mol

MOPAC_2187/PM7_reference

Divinyl sulfone

2,187

0

1

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

3.1.0

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

2024.03.5

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

20240905

[ "PM7" ]

Divinyl sulfone H=-36.0 HR=C&P1970

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

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

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

[ -0.12970000505447388, 0.039500001817941666, -0.13920000195503235, 1.6308000087738037, -0.013700000010430813, -0.13920000195503235, 2.379300117492676, 1.0543999671936035, -0.3935999870300293, -0.5360000133514404, -0.10930000245571136, 1.5678999423980713, -0.8389999866485596, -1.2706999778747559, 2.1375999450683594, -0.5386000275611877, 1.360700011253357, -0.5740000009536743, -0.6057999730110168, -1.1476000547409058, -0.8201000094413757, 2.0615999698638916, -0.9937999844551086, 0.056299999356269836, -0.5490000247955322, 0.8312000036239624, 2.117300033569336, 1.9825999736785889, 2.043600082397461, -0.6173999905586243, 3.4626998901367188, 1.0299999713897705, -0.4065999984741211, -1.09660005569458, -1.3666000366210938, 3.186199903488159, -0.8712000250816345, -2.2246999740600586, 1.614400029182434 ]

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

-150.624

null

C&P1970

kJ/mol

null

-180.656752

kJ/mol

MOPAC_2188/PM7_reference

Dodecafluorocyclohexane

2,188

0

1

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

3.1.0

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

2024.03.5

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

20240905

[ "PM7" ]

Dodecafluorocyclohexane H=-590.5 HR=NIST

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

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

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

[ 0, 0, 0, 1.5642000436782837, 0, 0, 2.150599956512451, 0, 1.4509999752044678, 1.5635000467300415, 1.1589000225067139, 2.3234000205993652, -0.0010999999940395355, 1.1668000221252441, 2.3183999061584473, -0.5849999785423279, 1.1640000343322754, 0.866599977016449, -0.46149998903274536, 0.07240000367164612, -1.2462999820709229, -0.4496000111103058, -1.169600009918213, 0.4560999870300293, 2.025899887084961, -1.0440000295639038, -0.6844000220298767, 2.015199899673462, 1.0633000135421753, -0.6662999987602234, 3.478600025177002, 0.07980000227689743, 1.4101999998092651, 1.9026999473571777, -1.1720999479293823, 2.0362000465393066, 2.0215001106262207, 1.072100043296814, 3.5701000690460205, 2.019399881362915, 2.3306000232696533, 1.879699945449829, -0.45719999074935913, 0.10840000212192535, 2.989000082015991, -0.45899999141693115, 2.216099977493286, 2.997299909591675, -1.9132000207901, 1.0887999534606934, 0.9046000242233276, -0.3312000036239624, 2.333400011062622, 0.2786000072956085 ]

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

-2,470.652

null

NIST

kJ/mol

null

-2,463.752584

kJ/mol

MOPAC_2189/PM7_reference

Dodecylcyclohexane

2,189

0

1

CCCCCCCCCCCCC1CCCCC1

3.1.0

CCCCCCCCCCCCC1CCCCC1

2024.03.5

CCCCCCCCCCCCC1CCCCC1

20240905

[ "INT", "PM7" ]

Dodecylcyclohexane H=-90.36 HR=NIST

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

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

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

[ 0, 0, 0, 1.5341999530792236, 0, 0, 2.0741000175476074, 0, 1.436400055885315, 1.5302000045776367, 1.2062000036239624, 2.213599920272827, -0.004000000189989805, 1.2057000398635864, 2.2070000171661377, -0.5368000268936157, 1.2259999513626099, 0.7631000280380249, -2.0757999420166016, 1.2188999652862549, 0.7440999746322632, -2.651599884033203, 2.581700086593628, 1.148300051689148, -4.185200214385986, 2.5408999919891357, 1.1507999897003174, -4.76200008392334, 3.9114999771118164, 1.5264999866485596, -6.295199871063232, 3.86899995803833, 1.541599988937378, -6.872099876403809, 5.242400169372559, 1.906999945640564, -8.40530014038086, 5.198699951171875, 1.9264999628067017, -8.982199668884277, 6.573400020599365, 2.287100076675415, -10.515299797058105, 6.529300212860107, 2.308199882507324, -11.092399597167969, 7.904099941253662, 2.66759991645813, -12.626199722290039, 7.861999988555908, 2.688999891281128, -13.204299926757812, 9.231100082397461, 3.046999931335449, -0.37770000100135803, -0.9286999702453613, 0.4650000035762787, -0.37770000100135803, 0.0015999999595806003, -1.0378999710083008, 1.913699984550476, -0.8806999921798706, -0.5486000180244446, 1.9111000299453735, 0.8858000040054321, -0.5442000031471252, 3.178499937057495, 0.019200000911951065, 1.4280999898910522, 1.7864999771118164, -0.9377999901771545, 1.9466999769210815, 1.9040000438690186, 1.1871999502182007, 3.2532999515533447, 1.909600019454956, 2.144399881362915, 1.7683000564575195, -0.3840000033378601, 0.31349998712539673, 2.737299919128418, -0.38440001010894775, 2.0790998935699463, 2.7664999961853027, -0.17020000517368317, 2.1493000984191895, 0.25589999556541443, -2.458699941635132, 0.4284000098705292, 1.4151999950408936, -2.4351000785827637, 0.9531000256538391, -0.26829999685287476, -2.2806999683380127, 2.87280011177063, 2.148699998855591, -2.2936999797821045, 3.3642001152038574, 0.45329999923706055, -4.5416998863220215, 1.7717000246047974, 1.861199975013733, -4.558000087738037, 2.2325000762939453, 0.15639999508857727, -4.3821001052856445, 4.223999977111816, 2.5171000957489014, -4.411499977111816, 4.678899765014648, 0.8112999796867371, -6.645899772644043, 3.1066999435424805, 2.2620999813079834, -6.674900054931641, 3.5497000217437744, 0.5530999898910522, -6.4899001121521, 5.563499927520752, 2.8940000534057617, -6.524099826812744, 6.004000186920166, 1.184399962425232, -8.753499984741211, 4.439499855041504, 2.6514999866485596, -8.787300109863281, 4.874599933624268, 0.9404000043869019, -8.599300384521484, 6.898499965667725, 3.2725000381469727, -8.635299682617188, 7.332300186157227, 1.5613000392913818, -10.862500190734863, 5.770899772644043, 3.034600019454956, -10.898200035095215, 6.20359992980957, 1.3229999542236328, -10.710000038146973, 8.230799674987793, 3.6524999141693115, -10.745699882507324, 8.663000106811523, 1.9416999816894531, -12.973699569702148, 7.103099822998047, 3.415299892425537, -13.009300231933594, 7.535999774932861, 1.7035000324249268, -12.866000175476074, 9.5625, 4.035099983215332, -12.902400016784668, 9.995100021362305, 2.322000026702881, -14.299400329589844, 9.207900047302246, 3.0643999576568604 ]

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

-378.06624

null

NIST

kJ/mol

null

-375.024472

kJ/mol

MOPAC_2190/PM7_reference

Dotriacontane

2,190

0

1

CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC

3.1.0

CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC

2024.03.5

CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC

20240905

[ "PM7" ]

Dotriacontane H=-166.5 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98 ]

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

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

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-696.636

null

NIST

kJ/mol

null

-715.522576

kJ/mol

MOPAC_2191/PM7_reference

E-1,2-Diiodoethene

2,191

0

1

IC=CI

3.1.0

IC=CI

2024.03.5

C(=CI)I

20240905

[ "XYZ", "PM7" ]

E-1,2-Diiodoethene H=49.56 HR=CATCH

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

[ 6, 6, 1, 53, 1, 53 ]

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

[ 0, 0, 0, 1.3250999450683594, 0, 0, 1.9799000024795532, 0.863099992275238, 0, -1.1024999618530273, 1.7979999780654907, 0, -0.6534000039100647, -0.8640000224113464, 0, 2.4235999584198, -1.8001999855041504, 0 ]

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

207.35904

null

CATCH

kJ/mol

null

188.57288

kJ/mol

MOPAC_2192/PM7_reference

E-1-Iodo-1-propene

2,192

0

1

CC=CI

3.1.0

CC=CI

2024.03.5

CC=CI

20240905

[ "SYMMETRY", "PM7" ]

E-1-Iodo-1-propene HR=CATCH H=22.26

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

[ 6, 6, 6, 1, 1, 1, 1, 53, 1 ]

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

[ 0, 0, 0, 1.3319000005722046, 0, 0, 2.114000082015991, 1.266700029373169, 0, 1.48580002784729, 2.1682000160217285, 0, 2.766900062561035, 1.3291000127792358, -0.8849999904632568, 2.766900062561035, 1.3291000127792358, 0.8849999904632568, 1.9377000331878662, -0.90829998254776, 0, -1.128100037574768, -1.7742999792099, 0, -0.630299985408783, 0.8773999810218811, 0 ]

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

93.13584

null

CATCH

kJ/mol

null

78.592256

kJ/mol

MOPAC_2193/PM7_reference

Eicosane

2,193

0

1

CCCCCCCCCCCCCCCCCCCC

3.1.0

CCCCCCCCCCCCCCCCCCCC

2024.03.5

CCCCCCCCCCCCCCCCCCCC

20240905

[ "PM7" ]

Eicosane H=-108.93 HR=NIST

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

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

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

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

-455.76312

null

NIST

kJ/mol

null

-459.306968

kJ/mol

MOPAC_2194/PM7_reference

Et3SeBr

2,194

0

1

CC[Se]CC.[CH2]C.[Br]

3.1.0

Br.CC[Se]CC.[CH2-]C

2024.03.5

C[CH2].CC[Se]CC.[Br]

20240905

[ "PM7" ]

Et3SeBr H=-30.1 HR=PW91D

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

[ 34, 6, 6, 6, 6, 6, 6, 35, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

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

[ 0, 0, 0, 2.0039000511169434, 0, 0, 2.474600076675415, 0, 1.4315999746322632, -0.39579999446868896, -1.9190000295639038, -0.41749998927116394, 0.03020000085234642, -2.7827000617980957, 0.7408999800682068, -0.3589000105857849, 0.8044000267982483, -1.7985999584197998, -0.14300000667572021, 2.293299913406372, -1.7173000574111938, -1.17330002784729, 1.1265000104904175, 2.09089994430542, 2.3336000442504883, -0.8743000030517578, -0.5600000023841858, 2.2904000282287598, 0.9067999720573425, -0.5371999740600586, 2.1017000675201416, 0.875, 1.989799976348877, 2.13919997215271, -0.8866999745368958, 1.9860999584197998, 3.5713000297546387, 0.026399999856948853, 1.4940999746322632, -1.479699969291687, -1.9244999885559082, -0.5667999982833862, 0.10100000351667404, -2.173099994659424, -1.3516000509262085, 1.1166000366210938, -2.777600049972534, 0.8928999900817871, -0.4341000020503998, -2.4591000080108643, 1.6868000030517578, -0.2680000066757202, -3.8303000926971436, 0.5885999798774719, 0.2851000130176544, 0.3138999938964844, -2.5260000228881836, -1.4014999866485596, 0.5428000092506409, -1.999400019645691, -0.7638000249862671, 2.7562999725341797, -0.9315000176429749, 0.8984000086784363, 2.560800075531006, -1.5011999607086182, -0.4122999906539917, 2.788599967956543, -2.661400079727173 ]

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

-125.9384

null

PW91D

kJ/mol

null

-97.02696

kJ/mol

MOPAC_2195/PM7_reference

Et3TeBr

2,195

0

1

CC[Te]CC.[CH2]C.[Br]

3.1.0

Br.CC[Te]CC.[CH2-]C

2024.03.5

C[CH2].CC[Te]CC.[Br]

20240905

[ "PM7" ]

Et3TeBr H=-33.4 HR=PW91D

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

[ 52, 6, 6, 6, 6, 6, 6, 35, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

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

[ 0, 0, 0, 2.1717000007629395, 0, 0, 2.6882998943328857, 0, 1.4210000038146973, -0.027799999341368675, -2.0578999519348145, 0.5800999999046326, -0.5080999732017517, -2.205699920654297, 2.009000062942505, 0.006500000134110451, -0.2011999934911728, -2.1294000148773193, -0.35409998893737793, 1.113700032234192, -2.7881999015808105, -2.783900022506714, -0.4715000092983246, -0.37439998984336853, 2.536400079727173, -0.870199978351593, -0.555899977684021, 2.516700029373169, 0.8828999996185303, -0.5496000051498413, 2.386699914932251, 0.890500009059906, 1.9867000579833984, 2.3819000720977783, -0.8881999850273132, 1.988800048828125, 3.789799928665161, -0.0034000000450760126, 1.4330999851226807, -0.6998999714851379, -2.609299898147583, -0.10379999876022339, 0.9754999876022339, -2.483099937438965, 0.446399986743927, 0.12939999997615814, -1.6993999481201172, 2.740499973297119, -1.5427000522613525, -1.843999981880188, 2.143199920654297, -0.534500002861023, -3.268399953842163, 2.297600030899048, 0.9882000088691711, -0.5637999773025513, -2.457900047302246, -0.7258999943733215, -0.98089998960495, -2.415299892425537, -1.371899962425232, 1.4493000507354736, -2.523900032043457, 0.3465000092983246, 1.923799991607666, -2.5632998943328857, -0.36340001225471497, 1.0044000148773193, -3.884700059890747 ]

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

-139.7456

null

PW91D

kJ/mol

null

-137.871168

kJ/mol

MOPAC_2196/PM7_reference

Ethane

2,196

0

1

CC

3.1.0

CC

2024.03.5

CC

20240905

[ "SYMMETRY", "PM7" ]

Ethane I=12.0 IR=LLNBS82 HR=NIST H=-20.04,0.12

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

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

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

[ 0, 0, 0, 1.5245000123977661, 0, 0, 1.9240000247955322, 0, 1.0204999446868896, 1.9240000247955322, -0.8837000131607056, -0.510200023651123, 1.9240000247955322, 0.8837000131607056, -0.510200023651123, -0.399399995803833, 0.8837000131607056, 0.510200023651123, -0.399399995803833, 0, -1.0204999446868896, -0.399399995803833, -0.8837000131607056, 0.510200023651123 ]

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

-83.84736

0.50208

NIST

kJ/mol

12

null

LLNBS82

eV

null

-76.140432

kJ/mol

MOPAC_2197/PM7_reference

Ethanedithiol-1,2

2,197

0

1

SCCS

3.1.0

SCCS

2024.03.5

C(CS)S

20240905

[ "PM7" ]

Ethanedithiol-1,2 H=-2.2 HR=JANAF86 I=9.30 IR=GSL1979

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

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

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

[ 0, 0, 0, 1.5154999494552612, 0, 0, 1.9279999732971191, 0, 1.02839994430542, 1.9264999628067017, -0.890999972820282, -0.5141000151634216, 2.089900016784668, 1.5231000185012817, -0.8741999864578247, -0.4124999940395355, 0.8925999999046326, 0.510699987411499, -0.4108999967575073, -0.002099999925121665, -1.0286999940872192, -0.5745999813079834, -1.5161000490188599, 0.8860999941825867, -1.8940999507904053, -1.392899990081787, 0.6947000026702881, 3.409899950027466, 1.298799991607666, -0.857200026512146 ]

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

-9.2048

null

JANAF86

kJ/mol

9.3

null

GSL1979

eV

null

-10.798904

kJ/mol

MOPAC_2198/PM7_reference

Ethanethioamide

2,198

0

1

CC(=S)N

3.1.0

CC(N)=S

2024.03.5

CC(=S)N

20240905

[ "PM7" ]

Ethanethioamide H=2.3 HR=NIST

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

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

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

[ 0, 0, 0, 1.6526999473571777, 0, 0, 2.4821999073028564, 0, 1.2426999807357788, 2.3447999954223633, -0.00039999998989515007, -1.170699954032898, 3.120699882507324, -0.8938999772071838, 1.315999984741211, 3.1315999031066895, 0.8866000175476074, 1.309000015258789, 1.8623000383377075, 0.008299999870359898, 2.158600091934204, 3.3431999683380127, -0.00009999999747378752, -1.2059999704360962, 1.8710999488830566, -0.0005000000237487257, -2.058500051498413 ]

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

9.6232

null

NIST

kJ/mol

null

25.685576

kJ/mol

MOPAC_2199/PM7_reference

Ethanol

2,199

0

1

CCO

3.1.0

CCO

2024.03.5

CCO

20240905

[ "EF", "PM7" ]

Ethanol D=1.69 H=-56.2 HR=C&P1970 I=10.6 IR=LLNBS82 DR=NLM1967 S=67.3 CP=15.68

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

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

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

[ 0, 0, 0, 1.5232000350952148, 0, 0, 1.9150999784469604, 0, 1.0260000228881836, 1.9142999649047852, -0.9056000113487244, -0.48330000042915344, 1.9270999431610107, 0.8712999820709229, -0.5234000086784363, -0.41850000619888306, 0.8665000200271606, 0.5414999723434448, -0.41830000281333923, -0.03959999978542328, -1.0211999416351318, -0.36340001225471497, -1.190000057220459, 0.6898999810218811, -1.3336000442504883, -1.2698999643325806, 0.7379000186920166 ]

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

-235.1408

null

C&P1970

kJ/mol

10.6

null

LLNBS82

eV

281.5832

J/mol/K

65.60512

J/mol/K

1.69

NLM1967

D

-233.751712

kJ/mol

MOPAC_2200/PM7_reference

Ethoxy, anion

2,200

-1

1

[CH2-]([O])C

3.1.0

CC[O-]

2024.03.5

CC[O]

20240905

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

Ethoxy, anion H=-47.5 HR=BM1979

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

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

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

[ 0, 0, 0, 1.6061999797821045, 0, 0, 1.932800054550171, 0, 1.0339000225067139, 1.9312000274658203, -0.9254999756813049, -0.46239998936653137, 2.0002999305725098, 0.854200005531311, -0.5284000039100647, -0.3118000030517578, 0.9621000289916992, 0.47589999437332153, -0.3116999864578247, 0.03869999945163727, -1.0728000402450562, -0.49790000915527344, -1.0369999408721924, 0.618399977684021 ]

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

-198.74

null

BM1979

kJ/mol

null

-184.8282

kJ/mol