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MOPAC_4301/PM7_reference
|
Tribromovinylgermane
| 4,301 | 0 | 1 |
C=C[Ge](Br)(Br)Br
|
3.1.0
|
C=C[Ge](Br)(Br)Br
|
2024.03.5
|
C=C[Ge](Br)(Br)Br
|
20240905
|
[
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Tribromovinylgermane
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|
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35,
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[
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MCC1974
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D
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|
MOPAC_4302/PM7_reference
|
Tributylborane
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CCCCB(CCCC)CCCC
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20240905
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C&P1970
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | -306.243696 |
kJ/mol
|
MOPAC_4303/PM7_reference
|
Tributylgallium
| 4,303 | 0 | 1 |
CCCC[Ga](CCCC)CCCC
|
3.1.0
|
CCCC[Ga](CCCC)CCCC
|
2024.03.5
|
CCCC[Ga](CCCC)CCCC
|
20240905
|
[
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Tributylgallium
H=-53 HR=KRZ1973
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KRZ1973
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | -224.676616 |
kJ/mol
|
MOPAC_4304/PM7_reference
|
Trichloroacetaldehyde
| 4,304 | 0 | 1 |
O=CC(Cl)(Cl)Cl
|
3.1.0
|
O=CC(Cl)(Cl)Cl
|
2024.03.5
|
C(=O)C(Cl)(Cl)Cl
|
20240905
|
[
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Trichloroacetaldehyde
H=-47.0 HR=WHSMC03
|
[
1,
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4,
5,
6,
7
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[
6,
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17,
17,
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8,
1
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[
"C",
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[
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WHSMC03
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | -200.886392 |
kJ/mol
|
MOPAC_4305/PM7_reference
|
Trichloroacetyl chloride
| 4,305 | 0 | 1 |
ClOC(=O)C(Cl)(Cl)Cl
|
3.1.0
|
O=C(OCl)C(Cl)(Cl)Cl
|
2024.03.5
|
C(=O)(C(Cl)(Cl)Cl)OCl
|
20240905
|
[
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Trichloroacetyl chloride
H=-60.5 HR=NIST
|
[
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[
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[
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NIST
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | -302.344208 |
kJ/mol
|
MOPAC_4306/PM7_reference
|
Trichlorobromomethane
| 4,306 | 0 | 1 |
ClC(Br)(Cl)Cl
|
3.1.0
|
ClC(Cl)(Cl)Br
|
2024.03.5
|
C(Cl)(Cl)(Cl)Br
|
20240905
|
[
"SYMMETRY",
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Trichlorobromomethane
H=-9.3 HR=C&P1970
|
[
1,
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5
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[
35,
6,
17,
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17
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[
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2,
1,
2,
4,
1,
2,
5,
1,
2,
3,
1
] | -38.9112 | null |
C&P1970
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | -38.89028 |
kJ/mol
|
MOPAC_4307/PM7_reference
|
Trichloroethylene
| 4,307 | 0 | 1 |
ClC=C(Cl)Cl
|
3.1.0
|
ClC=C(Cl)Cl
|
2024.03.5
|
C(=C(Cl)Cl)Cl
|
20240905
|
[
"PM7"
] |
Trichloroethylene
H=-2 HR=JANAF86
|
[
1,
2,
3,
4,
5,
6
] |
[
6,
6,
17,
17,
1,
17
] |
[
"C",
"C",
"Cl",
"Cl",
"H",
"Cl"
] |
[
0,
0,
0,
1.3278000354766846,
0,
0,
2.291599988937378,
0,
1.38919997215271,
-0.8794000148773193,
0,
1.4551000595092773,
-0.6383000016212463,
0,
-0.8812999725341797,
2.2009999752044678,
0,
-1.4579999446868896
] |
[
1,
5,
1,
1,
2,
2,
1,
4,
1,
2,
6,
1,
2,
3,
1
] | -8.368 | null |
JANAF86
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | -15.08332 |
kJ/mol
|
MOPAC_4308/PM7_reference
|
Trichloromethyl
| 4,308 | 0 | 2 |
Cl[C](Cl)Cl
|
3.1.0
|
Cl[C-](Cl)Cl
|
2024.03.5
|
[C](Cl)(Cl)Cl
|
20240905
|
[
"SYMMETRY",
"PM7"
] |
Trichloromethyl
I=8.28 IR=LLNBS82
|
[
1,
2,
3,
4
] |
[
6,
17,
17,
17
] |
[
"C",
"Cl",
"Cl",
"Cl"
] |
[
0.5,
0,
0,
0.492900013923645,
1.6576000452041626,
0,
0.492900013923645,
-0.8288000226020813,
1.4355000257492065,
0.492900013923645,
-0.8288000226020813,
-1.4355000257492065
] |
[
1,
4,
1,
1,
2,
1,
1,
3,
1
] | null | null | null | null | 8.28 | null |
LLNBS82
|
eV
| null | null | null | null | null | null | null | 40.911152 |
kJ/mol
|
MOPAC_4309/PM7_reference
|
Trichloromethylgermane
| 4,309 | 0 | 1 |
C[Ge](Cl)(Cl)Cl
|
3.1.0
|
C[Ge](Cl)(Cl)Cl
|
2024.03.5
|
C[Ge](Cl)(Cl)Cl
|
20240905
|
[
"SYMMETRY",
"PM7"
] |
Trichloromethylgermane
D=2.7 DR=MCC1974
|
[
1,
2,
3,
4,
5,
6,
7,
8
] |
[
6,
32,
17,
17,
17,
1,
1,
1
] |
[
"C",
"Ge",
"Cl",
"Cl",
"Cl",
"H",
"H",
"H"
] |
[
0,
0,
0,
1.8559000492095947,
0,
0,
2.7144999504089355,
0,
1.9372999668121338,
2.7144999504089355,
1.6777000427246094,
-0.9685999751091003,
2.7144999504089355,
-1.6777000427246094,
-0.9685999751091003,
-0.3792000114917755,
0,
1.0306999683380127,
-0.3792000114917755,
0.8925999999046326,
-0.5152999758720398,
-0.3792000114917755,
-0.8925999999046326,
-0.5152999758720398
] |
[
1,
7,
1,
1,
8,
1,
1,
2,
1,
1,
6,
1,
2,
4,
1,
2,
5,
1,
2,
3,
1
] | null | null | null | null | null | null | null | null | null | null | null | null | 2.7 |
MCC1974
|
D
| -405.15764 |
kJ/mol
|
MOPAC_4310/PM7_reference
|
Trichloromethylsilane
| 4,310 | 0 | 1 |
C[Si](Cl)(Cl)Cl
|
3.1.0
|
C[Si](Cl)(Cl)Cl
|
2024.03.5
|
C[Si](Cl)(Cl)Cl
|
20240905
|
[
"SYMMETRY",
"PM7"
] |
Trichloromethylsilane
H=-131.2 HR=CATCH
|
[
1,
2,
3,
4,
5,
6,
7,
8
] |
[
6,
14,
17,
17,
17,
1,
1,
1
] |
[
"C",
"Si",
"Cl",
"Cl",
"Cl",
"H",
"H",
"H"
] |
[
0,
0,
0,
1.8398000001907349,
0,
0,
2.5278000831604004,
0,
1.8885999917984009,
2.5278000831604004,
1.6354999542236328,
-0.9442999958992004,
2.5278000831604004,
-1.6354999542236328,
-0.9442999958992004,
-0.428600013256073,
0,
1.0256999731063843,
-0.428600013256073,
0.8883000016212463,
-0.5127999782562256,
-0.428600013256073,
-0.8883000016212463,
-0.5127999782562256
] |
[
1,
8,
1,
1,
7,
1,
1,
2,
1,
1,
6,
1,
2,
5,
1,
2,
4,
1,
2,
3,
1
] | -548.9408 | null |
CATCH
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | -514.59016 |
kJ/mol
|
MOPAC_4311/PM7_reference
|
Trichlorosilane
| 4,311 | 0 | 1 |
Cl[SiH](Cl)Cl
|
3.1.0
|
Cl[SiH](Cl)Cl
|
2024.03.5
|
[SiH](Cl)(Cl)Cl
|
20240905
|
[
"SYMMETRY",
"ITRY=900",
"PM7"
] |
Trichlorosilane
H=-119.3 HR=RW1983 D=0.86 DR=NLM1967 S=75.02 CP=18.12
|
[
1,
2,
3,
4,
5
] |
[
1,
14,
17,
17,
17
] |
[
"H",
"Si",
"Cl",
"Cl",
"Cl"
] |
[
0,
0,
0,
1.4656000137329102,
0,
0,
2.1447999477386475,
0,
1.8920999765396118,
2.1447999477386475,
1.6385999917984009,
-0.9459999799728394,
2.1447999477386475,
-1.6385999917984009,
-0.9459999799728394
] |
[
1,
2,
1,
2,
4,
1,
2,
5,
1,
2,
3,
1
] | -499.1512 | null |
RW1983
|
kJ/mol
| null | null | null | null | 313.88368 |
J/mol/K
| 75.81408 |
J/mol/K
| 0.86 |
NLM1967
|
D
| -435.80544 |
kJ/mol
|
MOPAC_4312/PM7_reference
|
Trichlorosilyl
| 4,312 | 0 | 2 |
Cl[Si](Cl)Cl
|
3.1.0
|
Cl[Si-](Cl)Cl
|
2024.03.5
|
[Si](Cl)(Cl)Cl
|
20240905
|
[
"SYMMETRY",
"OPEN(1,2)",
"PM7"
] |
Trichlorosilyl
H=-76.0 HR=RW1981
|
[
1,
2,
3,
4
] |
[
14,
17,
17,
17
] |
[
"Si",
"Cl",
"Cl",
"Cl"
] |
[
1,
0,
0,
1.000100016593933,
1.9567999839782715,
0,
1.000100016593933,
-0.9783999919891357,
-1.694700002670288,
1.000100016593933,
-0.9783999919891357,
1.694700002670288
] |
[
1,
3,
1,
1,
2,
1,
1,
4,
1
] | -317.984 | null |
RW1981
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | -376.242016 |
kJ/mol
|
MOPAC_4313/PM7_reference
|
Tricyclo[6.2.0.0]deca-1(8),2,6-triene
| 4,313 | 0 | 1 |
C1Cc2c1cc1c(c2)CC1
|
3.1.0
|
c1c2c(cc3c1CC3)CC2
|
2024.03.5
|
C1CC2=CC3=C(CC3)C=C12
|
20240905
|
[
"PM7"
] |
Tricyclo[6.2.0.0]deca-1(8),2,6-triene
H=74 HR=NIST
|
[
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
17,
18,
19,
20
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] |
[
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H"
] |
[
0,
0,
0,
1.3832000494003296,
0,
0,
2.1731998920440674,
0,
1.1789000034332275,
1.6471999883651733,
0.00019999999494757503,
2.4583001136779785,
0.2637999951839447,
0.00039999998989515007,
2.458199977874756,
-0.5260000228881836,
0.00019999999494757503,
1.2793999910354614,
-1.8281999826431274,
0.0010000000474974513,
2.0478999614715576,
-0.9423999786376953,
0.0012000000569969416,
3.3701000213623047,
3.4751999378204346,
0.00039999998989515007,
0.4099999964237213,
2.5892999172210693,
0.00039999998989515007,
-0.9120000004768372,
-0.6018999814987183,
-0.00009999999747378752,
-0.8977000117301941,
2.248500108718872,
0.0003000000142492354,
3.3564000129699707,
-2.447999954223633,
-0.8885999917984009,
1.919600009918213,
-2.447000026702881,
0.8912000060081482,
1.9190000295639038,
-1.0586999654769897,
0.8916000127792358,
3.9911999702453613,
-1.059499979019165,
-0.8884000182151794,
3.9921998977661133,
4.094799995422363,
-0.8894000053405762,
0.5383999943733215,
4.093999862670898,
0.8906999826431274,
0.5386999845504761,
2.7056000232696533,
0.8906000256538391,
-1.5333000421524048,
2.7060999870300293,
-0.88919997215271,
-1.534000039100647
] |
[
1,
11,
1,
1,
2,
2,
1,
6,
1,
2,
10,
1,
2,
3,
1,
3,
9,
1,
3,
4,
2,
4,
5,
1,
4,
12,
1,
5,
6,
2,
5,
8,
1,
6,
7,
1,
7,
14,
1,
7,
13,
1,
7,
8,
1,
8,
15,
1,
8,
16,
1,
9,
10,
1,
9,
17,
1,
9,
18,
1,
10,
20,
1,
10,
19,
1
] | 309.616 | null |
NIST
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | 299.068136 |
kJ/mol
|
MOPAC_4314/PM7_reference
|
Tricyclo[8.2.2.2]-hexadecane
| 4,314 | 0 | 1 |
C1CC2CCC1CCC1CCC(CC2)CC1
|
3.1.0
|
C1CC2CCC1CCC1CCC(CC1)CC2
|
2024.03.5
|
C1CC2CCC(CC2)CCC3CCC1CC3
|
20240905
|
[
"PM7"
] |
Tricyclo[8.2.2.2]-hexadecane
H=-36.4 HR=NIST
|
[
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
17,
18,
19,
20,
21,
22,
23,
24,
25,
26,
27,
28,
29,
30,
31,
32,
33,
34,
35,
36,
37,
38,
39,
40,
41,
42,
43,
44
] |
[
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
] |
[
"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"
] |
[
0,
0,
0,
1.5357999801635742,
0,
0,
2.1226000785827637,
0,
1.412600040435791,
1.686400055885315,
1.1959999799728394,
2.275099992752075,
0.5493000149726868,
1.9686000347137451,
1.5721999406814575,
-0.5407000184059143,
1.0520999431610107,
0.9987999796867371,
0.05290000140666962,
-2.828000068664551,
2.303499937057495,
1.482800006866455,
-3.1231000423431396,
2.8152999877929688,
1.6826000213623047,
-2.9375998973846436,
4.322700023651123,
1.1399999856948853,
-1.5894999504089355,
4.844799995422363,
-0.36250001192092896,
-1.5853999853134155,
4.53249979019165,
-0.6334999799728394,
-1.6699999570846558,
3.031899929046631,
0.12120000272989273,
-2.572200059890747,
0.7646999955177307,
-0.676800012588501,
-1.3941999673843384,
0.1695999950170517,
1.2621999979019165,
0.8172000050544739,
3.7223000526428223,
1.9907000064849854,
-0.3840000033378601,
4.353499889373779,
1.9147000312805176,
-0.8719000220298767,
-0.5656999945640564,
1.8033000230789185,
-0.9376999735832214,
1.912500023841858,
0.09430000185966492,
2.68969988822937,
2.2755000591278076,
-1.0735000371932983,
0.5593000054359436,
1.8339999914169312,
2.213099956512451,
-2.476599931716919,
2.285799980163574,
2.7565999031066895,
-3.0318000316619873,
4.566800117492676,
-0.8411999940872192,
-0.680400013923645,
4.951099872589111,
-1.7244000434875488,
-1.7237000465393066,
2.858099937438965,
-0.23180000483989716,
-3.498199939727783,
0.2669999897480011,
1.1766999959945679,
-2.4746999740600586,
0.44999998807907104,
-0.9948999881744385,
-1.7130000591278076,
-0.8468000292778015,
-1.6238000392913818,
-1.2705999612808228,
0.7253999710083008,
0.1695999950170517,
0.6625999808311462,
3.7490999698638916,
1.424299955368042,
1.7065000534057617,
4.362800121307373,
2.5689001083374023,
-0.012600000016391277,
5.223800182342529,
2.767400026321411,
-0.7562000155448914,
3.660599946975708,
-0.3077000081539154,
0.34929999709129333,
-1.0226999521255493,
1.898800015449524,
0.8895999789237976,
-0.5514000058174133,
3.224900007247925,
-0.03840000182390213,
1.357100009918213,
2.560699939727783,
1.8870999813079834,
2.3636999130249023,
0.9807999730110168,
2.5785999298095703,
0.7555000185966492,
-1.307800054550171,
1.669800043106079,
0.4961000084877014,
-0.5593000054359436,
-3.745300054550171,
2.47760009765625,
1.753000020980835,
-4.158699989318848,
2.53410005569458,
1.1765999794006348,
-3.7597999572753906,
4.864799976348877,
1.2375999689102173,
-1.5995999574661255,
5.961699962615967,
-0.8407999873161316,
-2.440500020980835,
5.049499988555908,
-0.28220000863075256,
-0.7214999794960022,
2.57069993019104
] |
[
1,
33,
1,
1,
2,
1,
1,
14,
1,
1,
6,
1,
2,
17,
1,
2,
34,
1,
2,
3,
1,
3,
35,
1,
3,
18,
1,
3,
4,
1,
4,
5,
1,
4,
36,
1,
4,
15,
1,
5,
37,
1,
5,
6,
1,
5,
19,
1,
6,
38,
1,
6,
20,
1,
7,
13,
1,
7,
39,
1,
7,
8,
1,
7,
12,
1,
8,
21,
1,
8,
40,
1,
8,
9,
1,
9,
22,
1,
9,
10,
1,
9,
41,
1,
10,
16,
1,
10,
11,
1,
10,
42,
1,
11,
12,
1,
11,
23,
1,
11,
43,
1,
12,
44,
1,
12,
24,
1,
13,
14,
1,
13,
25,
1,
13,
26,
1,
14,
27,
1,
14,
28,
1,
15,
29,
1,
15,
16,
1,
15,
30,
1,
16,
32,
1,
16,
31,
1
] | -152.2976 | null |
NIST
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | -137.222648 |
kJ/mol
|
MOPAC_4315/PM7_reference
|
Tricyclohexylborane
| 4,315 | 0 | 1 |
C1CCC(CC1)B(C1CCCCC1)C1CCCCC1
|
3.1.0
|
C1CCC(B(C2CCCCC2)C2CCCCC2)CC1
|
2024.03.5
|
B(C1CCCCC1)(C2CCCCC2)C3CCCCC3
|
20240905
|
[
"PM7"
] |
Tricyclohexylborane
H=-60.3 HR=PW91D
|
[
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
17,
18,
19,
20,
21,
22,
23,
24,
25,
26,
27,
28,
29,
30,
31,
32,
33,
34,
35,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46,
47,
48,
49,
50,
51,
52
] |
[
6,
6,
6,
6,
6,
6,
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PW91D
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MOPAC_4316/PM7_reference
|
Tricyclopentadienyl lanthanum(III)
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3.1.0
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2024.03.5
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C1=CC2[CH]C1[La]234(C5C=CC3[CH]5)C6C=CC4[CH]6
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20240905
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[
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Tricyclopentadienyl lanthanum(III)
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NIST
|
kJ/mol
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MOPAC_4317/PM7_reference
|
Tricyclopentadienyl Scandium(III)
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20240905
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[
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Tricyclopentadienyl Scandium(III)
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NIST
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | 68.86864 |
kJ/mol
|
MOPAC_4318/PM7_reference
|
Tricyclopentadienyl yttrium(III)
| 4,318 | 0 | 1 |
C1=C[CH]C([CH]1)[Y](C1C=CC=C1)C1C=CC=C1
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3.1.0
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2024.03.5
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C1=C[CH]C([CH]1)[Y](C2C=CC=C2)C3C=CC=C3
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20240905
|
[
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Tricyclopentadienyl yttrium(III)
HR=NIST H=15.9
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29,
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26,
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] | 66.5256 | null |
NIST
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | 276.148184 |
kJ/mol
|
MOPAC_4319/PM7_reference
|
Tridecane
| 4,319 | 0 | 1 |
CCCCCCCCCCCCC
|
3.1.0
|
CCCCCCCCCCCCC
|
2024.03.5
|
CCCCCCCCCCCCC
|
20240905
|
[
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] |
Tridecane
H=-74.45 HR=NIST
|
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] | -311.4988 | null |
NIST
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | -309.896328 |
kJ/mol
|
MOPAC_4320/PM7_reference
|
Triethoxyborane
| 4,320 | 0 | 1 |
CCOB(OCC)OCC
|
3.1.0
|
CCOB(OCC)OCC
|
2024.03.5
|
B(OCC)(OCC)OCC
|
20240905
|
[
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Triethoxyborane
H=-239.5 HR=HLKS1979
|
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] | -1,002.068 | null |
HLKS1979
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | -979.758912 |
kJ/mol
|
MOPAC_4321/PM7_reference
|
Triethyl 1,1,1-ethanetricarboxylate
| 4,321 | 0 | 1 |
CCOC(=O)C(C(=O)OCC)(C(=O)OCC)C
|
3.1.0
|
CCOC(=O)C(C)(C(=O)OCC)C(=O)OCC
|
2024.03.5
|
CCOC(=O)C(C)(C(=O)OCC)C(=O)OCC
|
20240905
|
[
"PM7"
] |
Triethyl 1,1,1-ethanetricarboxylate
H=-286.19 HR=NIST
|
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] | -1,197.41896 | null |
NIST
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | -1,173.089 |
kJ/mol
|
MOPAC_4322/PM7_reference
|
Triethyl arsenite
| 4,322 | 0 | 1 |
CCO[As](OCC)OCC
|
3.1.0
|
CCO[As](OCC)OCC
|
2024.03.5
|
CCO[As](OCC)OCC
|
20240905
|
[
"PM7"
] |
Triethyl arsenite
H=-156.8 HR=C&P1970
|
[
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
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[
33,
8,
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6,
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1,
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1,
1,
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1,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] |
[
"As",
"O",
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"C",
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"C",
"H",
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"C",
"H",
"H",
"C",
"H",
"C",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H"
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[
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0,
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0.8446999788284302,
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[
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1,
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2,
1,
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5,
1,
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1,
4,
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5,
9,
1,
5,
10,
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8,
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6,
11,
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1,
13,
22,
1,
15,
24,
1,
15,
25,
1,
15,
23,
1
] | -656.0512 | null |
C&P1970
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | -575.756056 |
kJ/mol
|
MOPAC_4323/PM7_reference
|
Triethyl methanetricarboxylate
| 4,323 | 0 | 1 |
CCOC(=O)C(C(=O)OCC)C(=O)OCC
|
3.1.0
|
CCOC(=O)C(C(=O)OCC)C(=O)OCC
|
2024.03.5
|
CCOC(=O)C(C(=O)OCC)C(=O)OCC
|
20240905
|
[
"PM7"
] |
Triethyl methanetricarboxylate
H=-280.37 HR=NIST
|
[
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
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18,
19,
20,
21,
22,
23,
24,
25,
26,
27,
28,
29,
30,
31,
32
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[
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1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] |
[
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"H",
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[
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[
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1,
15,
29,
1,
16,
31,
1,
16,
32,
1,
16,
30,
1
] | -1,173.06808 | null |
NIST
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | -1,145.616856 |
kJ/mol
|
MOPAC_4324/PM7_reference
|
Triethyl phosphate
| 4,324 | 0 | 1 |
CCOP(=O)(OCC)OCC
|
3.1.0
|
CCO[P+2](=O)(OCC)OCC
|
2024.03.5
|
CCOP(=O)(OCC)OCC
|
20240905
|
[
"BONDS",
"DENSITY",
"LOCALISE",
"PM7"
] |
Triethyl phosphate
H=-273.4 HR=PW91D
|
[
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10,
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12,
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[
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1
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[
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"H"
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[
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3.4932000637054443,
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0.9939000010490417,
3.41510009765625,
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[
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1,
17,
26,
1,
17,
24,
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] | -1,143.9056 | null |
PW91D
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | -1,076.798424 |
kJ/mol
|
MOPAC_4325/PM7_reference
|
Triethyl phosphite
| 4,325 | 0 | 1 |
CCOP(OCC)OCC
|
3.1.0
|
CCOP(OCC)OCC
|
2024.03.5
|
CCOP(OCC)OCC
|
20240905
|
[
"PM7"
] |
Triethyl phosphite
H=-195.9 HR=C&P1970
|
[
1,
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5,
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7,
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11,
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[
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1,
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1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] |
[
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"H",
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"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
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"H",
"H"
] |
[
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2.2083001136779785,
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2.8062000274658203,
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-3.774600028991699,
1.0680999755859375,
-2.3882999420166016,
-2.8320999145507812,
1.618499994277954
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[
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1,
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1,
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11,
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15,
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22,
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9,
21,
1,
10,
24,
1,
10,
25,
1,
10,
23,
1
] | -819.6456 | null |
C&P1970
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | -858.0338 |
kJ/mol
|
MOPAC_4326/PM7_reference
|
Triethylaluminum
| 4,326 | 0 | 1 |
CC[Al](CC)CC
|
3.1.0
|
CC[Al](CC)CC
|
2024.03.5
|
CC[Al](CC)CC
|
20240905
|
[
"PM7"
] |
Triethylaluminum
H=-39.1 HR=C&P1970
|
[
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
17,
18,
19,
20,
21,
22
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[
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13,
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1,
1,
1,
6,
1,
1,
1,
1,
1,
6,
1,
1,
1,
1,
1
] |
[
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"C",
"Al",
"C",
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"H",
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"H",
"C",
"H",
"H",
"H",
"H",
"H",
"C",
"H",
"H",
"H",
"H",
"H"
] |
[
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0,
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0,
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3.5559000968933105,
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2.9605000019073486,
1.1962000131607056,
2.397599935531616,
4.934299945831299,
-0.18770000338554382,
-0.3896999955177307,
2.026900053024292,
-0.8938999772071838,
-0.5015000104904175,
2.0171000957489014,
0.9366999864578247,
-0.44029998779296875,
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0.03799999877810478,
-1.0140000581741333,
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0.8607000112533569,
0.5516999959945679,
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-0.9002000093460083,
0.48500001430511475,
5.668700218200684,
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-1.662600040435791,
5.041999816894531,
-1.0156999826431274,
0.42320001125335693,
5.104700088500977,
0.8001999855041504,
0.19699999690055847,
6.759300231933594,
-0.3456000089645386,
-1.5291999578475952,
5.412199974060059,
0.4083999991416931,
-2.3922998905181885,
5.423799991607666,
-1.3344999551773071,
-2.1340999603271484
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[
1,
14,
1,
1,
2,
1,
1,
16,
1,
1,
15,
1,
2,
12,
1,
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13,
1,
2,
3,
1,
3,
11,
1,
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4,
1,
4,
10,
1,
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1,
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5,
1,
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1,
5,
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1,
5,
6,
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11,
17,
1,
11,
19,
1,
11,
18,
1,
17,
21,
1,
17,
22,
1,
17,
20,
1
] | -163.5944 | null |
C&P1970
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | -167.75748 |
kJ/mol
|
MOPAC_4327/PM7_reference
|
Triethylamine
| 4,327 | 0 | 1 |
CCN(CC)CC
|
3.1.0
|
CCN(CC)CC
|
2024.03.5
|
CCN(CC)CC
|
20240905
|
[
"PM7"
] |
Triethylamine
H=-22.06,0.19 HR=C&P1970
|
[
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
17,
18,
19,
20,
21,
22
] |
[
6,
6,
7,
6,
6,
1,
1,
1,
1,
1,
6,
1,
1,
1,
1,
1,
6,
1,
1,
1,
1,
1
] |
[
"C",
"C",
"N",
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"C",
"H",
"H",
"H",
"H",
"H",
"C",
"H",
"H",
"H",
"H",
"H",
"C",
"H",
"H",
"H",
"H",
"H"
] |
[
0,
0,
0,
1.5358999967575073,
0,
0,
2.2532999515533447,
0,
1.2793999910354614,
2.2012999057769775,
1.2444000244140625,
2.0548999309539795,
0.8787999749183655,
1.6586999893188477,
2.716599941253662,
0.9986000061035156,
2.6059000492095947,
3.253200054168701,
0.5350000262260437,
0.9114999771118164,
3.4384000301361084,
0.08190000057220459,
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2.0627999305725098,
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1.1658999919891357,
2.844099998474121,
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2.052299976348877,
1.8940999507904053,
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1.8938000202178955,
0.8920000195503235,
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0.8834999799728394,
0.5022000074386597,
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0.8816999793052673,
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2.715100049972534,
2.990999937057495,
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2.8401999473571777,
2.5336999893188477,
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1.3664000034332275,
1.0033999681472778,
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3.2546000480651855,
0.08510000258684158,
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1.9780999422073364,
0.5364000201225281,
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3.434799909591675
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[
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1,
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1,
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1,
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13,
1,
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1,
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3,
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6,
1,
5,
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11,
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11,
17,
1,
11,
18,
1,
17,
21,
1,
17,
20,
1,
17,
22,
1
] | -92.29904 |
0.79496
|
C&P1970
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | -88.123408 |
kJ/mol
|
MOPAC_4328/PM7_reference
|
Triethylarsine (DFT)
| 4,328 | 0 | 1 |
CC[As](CC)CC
|
3.1.0
|
CC[As](CC)CC
|
2024.03.5
|
CC[As](CC)CC
|
20240905
|
[
"PM7"
] |
Triethylarsine (DFT)
H=-16.2 HR=PW91D
|
[
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
17,
18,
19,
20,
21,
22
] |
[
6,
6,
33,
6,
6,
1,
1,
1,
1,
1,
6,
1,
1,
1,
1,
1,
6,
1,
1,
1,
1,
1
] |
[
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"C",
"As",
"C",
"C",
"H",
"H",
"H",
"H",
"H",
"C",
"H",
"H",
"H",
"H",
"H",
"C",
"H",
"H",
"H",
"H",
"H"
] |
[
0,
0,
0,
1.532099962234497,
0,
0,
2.3831000328063965,
0,
1.829300045967102,
4.292300224304199,
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0.9571999907493591,
5.670899868011475,
1.9507999420166016,
0.7318999767303467,
4.378399848937988,
2.5088000297546387,
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2.6542000770568848,
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1.5191999673843384,
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2.858099937438965,
0.4970000088214874,
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1.9184000492095947,
0.928600013256073,
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3.587399959564209
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[
1,
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2,
1,
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1,
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1,
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12,
1,
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13,
1,
2,
3,
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4,
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3,
11,
1,
4,
9,
1,
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5,
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1,
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6,
1,
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11,
19,
1,
11,
17,
1,
11,
18,
1,
17,
21,
1,
17,
20,
1,
17,
22,
1
] | -67.7808 | null |
PW91D
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | 27.986776 |
kJ/mol
|
MOPAC_4329/PM7_reference
|
Triethylbismuth
| 4,329 | 0 | 1 |
CC[Bi](CC)CC
|
3.1.0
|
CC[Bi](CC)CC
|
2024.03.5
|
CC[Bi](CC)CC
|
20240905
|
[
"PM7"
] |
Triethylbismuth
H=51.6 HR=C&P1970
|
[
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
17,
18,
19,
20,
21,
22
] |
[
83,
6,
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1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] |
[
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"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
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"H",
"H"
] |
[
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1.2232999801635742,
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2.354599952697754,
2.342400074005127,
0.9824000000953674,
2.5910000801086426,
2.0162999629974365,
-0.1657000035047531,
3.8852999210357666,
1.6938999891281128
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[
1,
3,
1,
1,
2,
1,
1,
4,
1,
2,
9,
1,
2,
8,
1,
2,
5,
1,
3,
6,
1,
3,
11,
1,
3,
10,
1,
4,
13,
1,
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4,
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1,
5,
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5,
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17,
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6,
18,
1,
6,
19,
1,
7,
22,
1,
7,
21,
1,
7,
20,
1
] | 215.8944 | null |
C&P1970
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | 123.591176 |
kJ/mol
|
MOPAC_4330/PM7_reference
|
Triethylborane
| 4,330 | 0 | 1 |
CCB(CC)CC
|
3.1.0
|
CCB(CC)CC
|
2024.03.5
|
B(CC)(CC)CC
|
20240905
|
[
"PM7"
] |
Triethylborane
H=-37.7 HR=HLKS1979
|
[
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
17,
18,
19,
20,
21,
22
] |
[
6,
6,
5,
6,
6,
1,
1,
1,
1,
1,
6,
1,
1,
1,
1,
1,
6,
1,
1,
1,
1,
1
] |
[
"C",
"C",
"B",
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"H",
"H",
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"C",
"H",
"H",
"H",
"H",
"H",
"C",
"H",
"H",
"H",
"H",
"H"
] |
[
0,
0,
0,
1.5200999975204468,
0,
0,
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0,
1.4371999502182007,
3.8011999130249023,
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4.070499897003174,
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0.6438999772071838,
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2.692699909210205,
1.3812999725341797,
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4.923799991607666,
2.710900068283081,
0.8837000131607056,
4.177599906921387,
2.7128000259399414,
-0.8841999769210815,
4.175600051879883
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[
1,
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1,
2,
1,
1,
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1,
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1,
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1,
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13,
1,
2,
3,
1,
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4,
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11,
1,
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5,
1,
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1,
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1,
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1,
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6,
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11,
18,
1,
11,
19,
1,
11,
17,
1,
17,
22,
1,
17,
21,
1,
17,
20,
1
] | -157.7368 | null |
HLKS1979
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | -174.280336 |
kJ/mol
|
MOPAC_4331/PM7_reference
|
Triethylenediamine
| 4,331 | 0 | 1 |
C1CN2CCN1CC2
|
3.1.0
|
C1CN2CCN1CC2
|
2024.03.5
|
C1CN2CCN1CC2
|
20240905
|
[
"PM7"
] |
Triethylenediamine
H=11.5 HR=NIST
|
[
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
17,
18,
19,
20
] |
[
7,
6,
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6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] |
[
"N",
"C",
"C",
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"C",
"C",
"C",
"C",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H"
] |
[
0,
0,
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1.4875999689102173,
0,
0,
2.0316998958587646,
0,
1.4601000547409058,
0.9067000150680542,
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2.433199882507324,
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1.2074999809265137,
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2.926500082015991,
1.839400053024292,
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-1.579300045967102,
-1.2180999517440796,
0.7120000123977661
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[
1,
2,
1,
1,
7,
1,
1,
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1,
2,
9,
1,
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19,
1,
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3,
1,
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11,
1,
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7,
16,
1,
7,
20,
1,
7,
8,
1,
8,
17,
1,
8,
18,
1
] | 48.116 | null |
NIST
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | 45.342008 |
kJ/mol
|
MOPAC_4332/PM7_reference
|
Triethylgallium
| 4,332 | 0 | 1 |
CC[Ga](CC)CC
|
3.1.0
|
CC[Ga](CC)CC
|
2024.03.5
|
CC[Ga](CC)CC
|
20240905
|
[
"PM7"
] |
Triethylgallium
H=-14.7 HR=KRZ1973
|
[
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
17,
18,
19,
20,
21,
22
] |
[
6,
6,
31,
6,
6,
1,
1,
1,
1,
1,
6,
1,
1,
1,
1,
1,
6,
1,
1,
1,
1,
1
] |
[
"C",
"C",
"Ga",
"C",
"C",
"H",
"H",
"H",
"H",
"H",
"C",
"H",
"H",
"H",
"H",
"H",
"C",
"H",
"H",
"H",
"H",
"H"
] |
[
0,
0,
0,
1.5211000442504883,
0,
0,
2.3187999725341797,
0,
1.8220000267028809,
4.258600234985352,
0.36820000410079956,
2.060800075531006,
5.02209997177124,
0.4973999857902527,
0.7516000270843506,
6.08489990234375,
0.7005000114440918,
0.941100001335144,
4.647900104522705,
1.3198000192642212,
0.13099999725818634,
4.9766998291015625,
-0.4180000126361847,
0.15060000121593475,
4.680799961090088,
-0.43860000371932983,
2.6774001121520996,
4.349400043487549,
1.2894999980926514,
2.6547999382019043,
1.172700047492981,
-0.36570000648498535,
3.405900001525879,
1.9088000059127808,
-0.8830999732017517,
-0.5291000008583069,
1.9079999923706055,
0.8765000104904175,
-0.5393999814987183,
-0.38749998807907104,
-0.01140000019222498,
-1.0277999639511108,
-0.4162999987602234,
0.8901000022888184,
0.4855000078678131,
-0.41670000553131104,
-0.8787999749183655,
0.5058000087738037,
1.9421000480651855,
-0.42640000581741333,
4.716599941253662,
0.641700029373169,
-1.311400055885315,
3.224299907684326,
0.4016999900341034,
0.41769999265670776,
3.4451000690460205,
1.2630000114440918,
-0.6309000253677368,
5.555500030517578,
2.451900005340576,
0.5170000195503235,
4.943999767303467,
2.6977999210357666,
-1.2203999757766724,
4.719699859619141
] |
[
1,
14,
1,
1,
2,
1,
1,
15,
1,
1,
16,
1,
2,
13,
1,
2,
12,
1,
2,
3,
1,
3,
4,
1,
3,
11,
1,
4,
5,
1,
4,
10,
1,
4,
9,
1,
5,
7,
1,
5,
8,
1,
5,
6,
1,
11,
18,
1,
11,
19,
1,
11,
17,
1,
17,
22,
1,
17,
21,
1,
17,
20,
1
] | -61.5048 | null |
KRZ1973
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | -100.411816 |
kJ/mol
|
MOPAC_4333/PM7_reference
|
Triethylsilane
| 4,333 | 0 | 1 |
CC[SiH](CC)CC
|
3.1.0
|
CC[SiH](CC)CC
|
2024.03.5
|
CC[SiH](CC)CC
|
20240905
|
[
"SYMMETRY",
"PM7"
] |
Triethylsilane
H=-39.5 HR=P&R1977
|
[
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,
14,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] |
[
"C",
"C",
"Si",
"C",
"C",
"C",
"C",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H"
] |
[
0,
0,
0,
1.5322999954223633,
0,
0,
2.3675999641418457,
0,
1.6829999685287476,
4.2307000160217285,
-0.03720000013709068,
1.442199945449829,
4.835700035095215,
1.1119999885559082,
0.6288999915122986,
1.8391000032424927,
-1.53410005569458,
2.6303999423980713,
2.447999954223633,
-1.7171000242233276,
4.024499893188477,
1.98989999294281,
1.1928999423980713,
2.42330002784729,
4.485799789428711,
1.1109999418258667,
-0.4129999876022339,
5.93209981918335,
1.0534000396728516,
0.5813000202178955,
4.6031999588012695,
2.0943000316619873,
1.063599944114685,
4.5019001960754395,
-1.0089000463485718,
0.9609000086784363,
4.7133002281188965,
-0.06199999898672104,
2.4500999450683594,
1.8997000455856323,
-0.8866999745368958,
-0.5728999972343445,
1.8942999839782715,
0.8906999826431274,
-0.5702000260353088,
-0.4142000079154968,
0.04529999941587448,
-1.0169999599456787,
-0.4142000079154968,
0.8661999702453613,
0.5349000096321106,
-0.4142000079154968,
-0.9100000262260437,
0.4564000070095062,
2.0434000492095947,
-2.5989999771118164,
4.540800094604492,
2.2427000999450684,
-0.8604999780654907,
4.68179988861084,
3.536900043487549,
-1.8605999946594238,
3.985300064086914,
2.077399969100952,
-2.4302000999450684,
2.0060999393463135,
0.7249000072479248,
-1.523900032043457,
2.719099998474121
] |
[
1,
16,
1,
1,
2,
1,
1,
18,
1,
1,
17,
1,
2,
14,
1,
2,
15,
1,
2,
3,
1,
3,
4,
1,
3,
8,
1,
3,
6,
1,
4,
5,
1,
4,
12,
1,
4,
13,
1,
5,
9,
1,
5,
10,
1,
5,
11,
1,
6,
22,
1,
6,
23,
1,
6,
7,
1,
7,
21,
1,
7,
19,
1,
7,
20,
1
] | -165.268 | null |
P&R1977
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | -194.112496 |
kJ/mol
|
MOPAC_4334/PM7_reference
|
Triethylstibine
| 4,334 | 0 | 1 |
CC[Sb](CC)CC
|
3.1.0
|
CC[Sb](CC)CC
|
2024.03.5
|
CC[Sb](CC)CC
|
20240905
|
[
"PM7"
] |
Triethylstibine
H=10.4 HR=KRZ1973
|
[
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
17,
18,
19,
20,
21,
22
] |
[
6,
6,
51,
6,
6,
1,
1,
1,
1,
1,
6,
1,
1,
1,
1,
1,
6,
1,
1,
1,
1,
1
] |
[
"C",
"C",
"Sb",
"C",
"C",
"H",
"H",
"H",
"H",
"H",
"C",
"H",
"H",
"H",
"H",
"H",
"C",
"H",
"H",
"H",
"H",
"H"
] |
[
0,
0,
0,
1.5374000072479248,
0,
0,
2.6760001182556152,
0,
1.8974000215530396,
4.6092000007629395,
-0.4828000068664551,
0.9358000159263611,
5.304699897766113,
0.5286999940872192,
0.010200000368058681,
6.24459981918335,
0.09440000355243683,
-0.36820000410079956,
5.589300155639648,
1.4656000137329102,
0.5105000138282776,
4.719900131225586,
0.7932000160217285,
-0.8817999958992004,
4.468999862670898,
-1.4365999698638916,
0.3684999942779541,
5.310200214385986,
-0.7299000024795532,
1.7741999626159668,
2.192699909210205,
-2.101599931716919,
2.3921000957489014,
1.8869999647140503,
-0.8781999945640564,
-0.5986999869346619,
1.8875999450683594,
0.9054999947547913,
-0.5587999820709229,
-0.36730000376701355,
-0.009399999864399433,
-1.039199948310852,
-0.4433000087738037,
0.892300009727478,
0.4652999937534332,
-0.4462999999523163,
-0.8812999725341797,
0.4812999963760376,
3.0280001163482666,
-2.885200023651123,
3.4177000522613525,
2.187299966812134,
-2.6774001121520996,
1.4332000017166138,
1.1283999681472778,
-2.089099884033203,
2.7428998947143555,
4.082499980926514,
-3.007499933242798,
3.133500099182129,
2.6252999305725098,
-3.906599998474121,
3.5160000324249268,
3.004300117492676,
-2.4563000202178955,
4.429900169372559
] |
[
1,
14,
1,
1,
2,
1,
1,
15,
1,
1,
16,
1,
2,
12,
1,
2,
13,
1,
2,
3,
1,
3,
4,
1,
3,
11,
1,
4,
5,
1,
4,
9,
1,
4,
10,
1,
5,
8,
1,
5,
6,
1,
5,
7,
1,
11,
18,
1,
11,
19,
1,
11,
17,
1,
17,
20,
1,
17,
21,
1,
17,
22,
1
] | 43.5136 | null |
KRZ1973
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | 31.363264 |
kJ/mol
|
MOPAC_4335/PM7_reference
|
Triethylthioborane
| 4,335 | 0 | 1 |
CCSB(SCC)SCC
|
3.1.0
|
CCSB(SCC)SCC
|
2024.03.5
|
B(SCC)(SCC)SCC
|
20240905
|
[
"PM7"
] |
Triethylthioborane
H=-66.7 HR=C&P1970
|
[
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
17,
18,
19,
20,
21,
22,
23,
24,
25
] |
[
6,
6,
16,
5,
16,
6,
6,
16,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] |
[
"C",
"C",
"S",
"B",
"S",
"C",
"C",
"S",
"C",
"C",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H"
] |
[
0,
0,
0,
1.5190999507904053,
0,
0,
2.0931999683380127,
0,
1.7509000301361084,
3.9042000770568848,
0.0024999999441206455,
1.7920000553131104,
4.77400016784668,
0.002899999963119626,
3.3810999393463135,
3.544600009918213,
0.0017999999690800905,
4.750800132751465,
4.303699970245361,
0.0035000001080334187,
6.067299842834473,
4.844799995422363,
0.00430000014603138,
0.24390000104904175,
6.646100044250488,
0.007600000128149986,
0.6222000122070312,
7.405099868774414,
0.008999999612569809,
-0.6944000124931335,
-0.38530001044273376,
-0.00139999995008111,
-1.0298000574111938,
-0.42239999771118164,
0.8859000205993652,
0.49410000443458557,
-0.42260000109672546,
-0.8847000002861023,
0.4961000084877014,
1.910099983215332,
0.8895000219345093,
-0.5291000008583069,
1.9103000164031982,
-0.8899000287055969,
-0.5282999873161316,
2.890399932861328,
-0.8878999948501587,
4.679200172424316,
2.8880999088287354,
0.8896999955177307,
4.678400039672852,
3.603800058364868,
0.0012000000569969416,
6.91510009765625,
4.940999984741211,
0.8906999826431274,
6.185800075531006,
4.946199893951416,
-0.8799999952316284,
6.185299873352051,
6.913599967956543,
-0.8806999921798706,
1.2254999876022339,
6.910200119018555,
0.8970999717712402,
1.2252999544143677,
8.489500045776367,
0.009700000286102295,
-0.5135999917984009,
7.186100006103516,
0.8945000171661377,
-1.3069000244140625,
7.1875,
-0.8761000037193298,
-1.3080999851226807
] |
[
1,
11,
1,
1,
2,
1,
1,
12,
1,
1,
13,
1,
2,
14,
1,
2,
15,
1,
2,
3,
1,
3,
4,
1,
4,
8,
1,
4,
5,
1,
5,
6,
1,
6,
17,
1,
6,
16,
1,
6,
7,
1,
7,
20,
1,
7,
19,
1,
7,
18,
1,
8,
9,
1,
9,
10,
1,
9,
22,
1,
9,
21,
1,
10,
25,
1,
10,
24,
1,
10,
23,
1
] | -279.0728 | null |
C&P1970
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | -255.41228 |
kJ/mol
|
MOPAC_4336/PM7_reference
|
Triethyltin chloride
| 4,336 | 0 | 1 |
CC[Sn](CC)(CC)Cl
|
3.1.0
|
CC[Sn](Cl)(CC)CC
|
2024.03.5
|
CC[Sn](CC)(CC)Cl
|
20240905
|
[
"PM7"
] |
Triethyltin chloride
H=-46.2 HR=KRZ1973
|
[
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,
50,
6,
6,
6,
6,
17,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] |
[
"C",
"C",
"Sn",
"C",
"C",
"C",
"C",
"Cl",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H"
] |
[
0,
0,
0,
1.5262000560760498,
0,
0,
2.4639999866485596,
0,
1.9301999807357788,
4.600100040435791,
0.1606999933719635,
1.8029999732971191,
5.139400005340576,
1.2726999521255493,
0.9083999991416931,
1.8551000356674194,
-1.638700008392334,
3.1775999069213867,
2.1953999996185303,
-3.0344998836517334,
2.664599895477295,
1.7014000415802002,
1.9326000213623047,
3.035099983215332,
6.2378997802734375,
1.278499960899353,
0.9208999872207642,
4.818999767303467,
2.2688000202178955,
1.2410000562667847,
4.837699890136719,
1.1568000316619873,
-0.1386999934911728,
4.994900226593018,
-0.8123999834060669,
1.465499997138977,
4.988900184631348,
0.29809999465942383,
2.827699899673462,
1.8961999416351318,
-0.8762000203132629,
-0.5583000183105469,
1.8894000053405762,
0.8817999958992004,
-0.5559999942779541,
-0.38519999384880066,
0.0024999999441206455,
-1.028499960899353,
-0.4174000024795532,
0.8883000016212463,
0.49239999055862427,
-0.4226999878883362,
-0.8831999897956848,
0.4925000071525574,
1.8339999914169312,
-3.7990000247955322,
3.3666999340057373,
3.2746999263763428,
-3.194000005722046,
2.5594000816345215,
1.7259999513626099,
-3.2539000511169434,
1.698199987411499,
0.76419997215271,
-1.5571000576019287,
3.329400062561035,
2.297600030899048,
-1.4943000078201294,
4.178299903869629
] |
[
1,
16,
1,
1,
2,
1,
1,
17,
1,
1,
18,
1,
2,
14,
1,
2,
15,
1,
2,
3,
1,
3,
4,
1,
3,
8,
1,
3,
6,
1,
4,
5,
1,
4,
12,
1,
4,
13,
1,
5,
11,
1,
5,
9,
1,
5,
10,
1,
6,
7,
1,
6,
22,
1,
6,
23,
1,
7,
21,
1,
7,
20,
1,
7,
19,
1
] | -193.3008 | null |
KRZ1973
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | -172.146496 |
kJ/mol
|
MOPAC_4337/PM7_reference
|
Trifluoroacetic acid
| 4,337 | 0 | 1 |
OC(=O)C(F)(F)F
|
3.1.0
|
O=C(O)C(F)(F)F
|
2024.03.5
|
C(=O)(C(F)(F)F)O
|
20240905
|
[
"PM7"
] |
Trifluoroacetic acid
D=2.28 H=-243 HR=NIST I=12.0 IR=LLNBS82 DR=MCC1963
|
[
1,
2,
3,
4,
5,
6,
7,
8
] |
[
6,
6,
9,
9,
9,
8,
8,
1
] |
[
"C",
"C",
"F",
"F",
"F",
"O",
"O",
"H"
] |
[
0.025599999353289604,
-0.007199999876320362,
-0.011500000022351742,
1.5693999528884888,
-0.0012000000569969416,
-0.002400000113993883,
2.077199935913086,
1.2243000268936157,
-0.0031999999191612005,
2.077500104904175,
-0.616599977016449,
1.0575000047683716,
2.0673999786376953,
-0.6151999831199646,
-1.0676000118255615,
-0.6725999712944031,
-0.49079999327659607,
-0.8481000065803528,
-0.3840999901294708,
0.6304000020027161,
1.093500018119812,
-1.3758000135421753,
0.6812999844551086,
1.1899000406265259
] |
[
1,
6,
2,
1,
2,
1,
1,
7,
1,
2,
5,
1,
2,
3,
1,
2,
4,
1,
7,
8,
1
] | -1,016.712 | null |
NIST
|
kJ/mol
| 12 | null |
LLNBS82
|
eV
| null | null | null | null | 2.28 |
MCC1963
|
D
| -1,009.373264 |
kJ/mol
|
MOPAC_4338/PM7_reference
|
Trifluoroacetonitrile
| 4,338 | 0 | 1 |
N#CC(F)(F)F
|
3.1.0
|
N#CC(F)(F)F
|
2024.03.5
|
C(#N)C(F)(F)F
|
20240905
|
[
"SYMMETRY",
"PM7"
] |
Trifluoroacetonitrile
D=1.26 H=-118.4 HR=JANAF86 DR=FCWK1974 S=71.24 CP=18.62
|
[
1,
2,
3,
4,
5,
6
] |
[
6,
6,
9,
9,
9,
7
] |
[
"C",
"C",
"F",
"F",
"F",
"N"
] |
[
0,
0,
0,
1.4692000150680542,
0,
0,
1.9910999536514282,
0,
1.2244999408721924,
1.9910999536514282,
-1.0605000257492065,
-0.6122999787330627,
1.9910999536514282,
1.0605000257492065,
-0.6122999787330627,
-1.1523000001907349,
0,
0
] |
[
1,
2,
1,
1,
6,
3,
2,
4,
1,
2,
5,
1,
2,
3,
1
] | -495.3856 | null |
JANAF86
|
kJ/mol
| null | null | null | null | 298.06816 |
J/mol/K
| 77.90608 |
J/mol/K
| 1.26 |
FCWK1974
|
D
| -495.264264 |
kJ/mol
|
MOPAC_4339/PM7_reference
|
Trifluorochloromethane
| 4,339 | 0 | 1 |
FC(Cl)(F)F
|
3.1.0
|
FC(F)(F)Cl
|
2024.03.5
|
C(F)(F)(F)Cl
|
20240905
|
[
"PM7"
] |
Trifluorochloromethane
HR=JANAF86 H=-169.2 I=10.3 IR=LLNBS82
|
[
1,
2,
3,
4,
5
] |
[
17,
6,
9,
9,
9
] |
[
"Cl",
"C",
"F",
"F",
"F"
] |
[
0,
0,
0,
1.7511999607086182,
0,
0,
2.2330000400543213,
0,
1.2312999963760376,
2.2328999042510986,
-1.066100001335144,
-0.6159999966621399,
2.232300043106079,
1.0667999982833862,
-0.6154000163078308
] |
[
1,
2,
1,
2,
4,
1,
2,
5,
1,
2,
3,
1
] | -707.9328 | null |
JANAF86
|
kJ/mol
| 10.3 | null |
LLNBS82
|
eV
| null | null | null | null | null | null | null | -705.606496 |
kJ/mol
|
MOPAC_4340/PM7_reference
|
Trifluoroethylene
| 4,340 | 0 | 1 |
FC=C(F)F
|
3.1.0
|
FC=C(F)F
|
2024.03.5
|
C(=C(F)F)F
|
20240905
|
[
"PM7"
] |
Trifluoroethylene
I=10.54 IR=LLNBS82 D=1.3 H=-117.3 HR=C&P1970 DR=BBD1973
|
[
1,
2,
3,
4,
5,
6
] |
[
6,
6,
1,
9,
9,
9
] |
[
"C",
"C",
"H",
"F",
"F",
"F"
] |
[
0,
0,
0,
1.3378000259399414,
0,
0,
1.9852999448776245,
0,
0.8779000043869019,
-0.7552000284194946,
0,
1.0722999572753906,
-0.7883999943733215,
0,
-1.0454000234603882,
1.9657000303268433,
0.010200000368058681,
-1.1670000553131104
] |
[
1,
5,
1,
1,
2,
2,
1,
4,
1,
2,
6,
1,
2,
3,
1
] | -490.7832 | null |
C&P1970
|
kJ/mol
| 10.54 | null |
LLNBS82
|
eV
| null | null | null | null | 1.3 |
BBD1973
|
D
| -510.2388 |
kJ/mol
|
MOPAC_4341/PM7_reference
|
Trifluoroiodomethane
| 4,341 | 0 | 1 |
FC(I)(F)F
|
3.1.0
|
FC(F)(F)I
|
2024.03.5
|
C(F)(F)(F)I
|
20240905
|
[
"SYMMETRY",
"PM7"
] |
Trifluoroiodomethane
H=-140.49 HR=CATCH I=10.45 IR=LLNBS82 D=1.0 DR=HH1967 S=73.47 CP=16.95
|
[
1,
2,
3,
4,
5
] |
[
53,
6,
9,
9,
9
] |
[
"I",
"C",
"F",
"F",
"F"
] |
[
0,
0,
0,
2.1819000244140625,
0,
0,
2.689500093460083,
0,
1.2239999771118164,
2.689500093460083,
-1.059999942779541,
-0.6119999885559082,
2.689500093460083,
1.059999942779541,
-0.6119999885559082
] |
[
1,
2,
1,
2,
4,
1,
2,
5,
1,
2,
3,
1
] | -587.81016 | null |
CATCH
|
kJ/mol
| 10.45 | null |
LLNBS82
|
eV
| 307.39848 |
J/mol/K
| 70.9188 |
J/mol/K
| 1 |
HH1967
|
D
| -584.412752 |
kJ/mol
|
MOPAC_4342/PM7_reference
|
Trifluoromethane, cation
| 4,342 | 1 | 2 |
F[C](F)F
|
3.1.0
|
F[C-](F)F.[H-]
|
2024.03.5
|
[H].[C](F)(F)F
|
20240905
|
[
"CHARGE=1",
"PM7"
] |
Trifluoromethane, cation
HR=BMB1974 H=151.9
|
[
1,
2,
3,
4,
5
] |
[
1,
6,
9,
9,
9
] |
[
"H",
"C",
"F",
"F",
"F"
] |
[
0,
0,
0,
1.5993000268936157,
0,
0,
1.845900058746338,
0,
1.2684999704360962,
1.8454999923706055,
1.0983999967575073,
-0.6341000199317932,
1.8458000421524048,
-1.0978000164031982,
-0.6349999904632568
] |
[
2,
5,
1,
2,
4,
1,
2,
3,
1
] | 635.5496 | null |
BMB1974
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | 627.512136 |
kJ/mol
|
MOPAC_4343/PM7_reference
|
Trifluoromethane
| 4,343 | 0 | 1 |
FC(F)F
|
3.1.0
|
FC(F)F
|
2024.03.5
|
C(F)(F)F
|
20240905
|
[
"SYMMETRY",
"PM7"
] |
Trifluoromethane
I=14.8 IR=LLNBS82 D=1.65 HR=C&P1970 H=-166.3 DR=WMK1971
|
[
1,
2,
3,
4,
5
] |
[
1,
6,
9,
9,
9
] |
[
"H",
"C",
"F",
"F",
"F"
] |
[
0,
0,
0,
1.1342999935150146,
0,
0,
1.6789000034332275,
0,
1.218000054359436,
1.6780999898910522,
1.055299997329712,
-0.6087999939918518,
1.6787999868392944,
-1.0546000003814697,
-0.609499990940094
] |
[
1,
2,
1,
2,
5,
1,
2,
4,
1,
2,
3,
1
] | -695.7992 | null |
C&P1970
|
kJ/mol
| 14.8 | null |
LLNBS82
|
eV
| null | null | null | null | 1.65 |
WMK1971
|
D
| -657.486312 |
kJ/mol
|
MOPAC_4344/PM7_reference
|
Trifluoromethyl, anion
| 4,344 | -1 | 1 |
F[C-](F)F
|
3.1.0
|
F[C-](F)F
|
2024.03.5
|
[C](F)(F)F
|
20240905
|
[
"CHARGE=-1",
"SYMMETRY",
"PM7"
] |
Trifluoromethyl, anion
H=-163.4 HR=HF1974
|
[
1,
2,
3,
4
] |
[
6,
9,
9,
9
] |
[
"C",
"F",
"F",
"F"
] |
[
0,
0,
0,
-0.6171000003814697,
-1.2130999565124512,
0,
-0.6171000003814697,
0.6065000295639038,
-1.0506000518798828,
-0.6171000003814697,
0.6065000295639038,
1.0506000518798828
] |
[
1,
3,
1,
1,
2,
1,
1,
4,
1
] | -683.6656 | null |
HF1974
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | -793.437024 |
kJ/mol
|
MOPAC_4345/PM7_reference
|
Trifluoromethyl, cation
| 4,345 | 1 | 1 |
F[C+](F)F
|
3.1.0
|
F[C-](F)F
|
2024.03.5
|
[C](F)(F)F
|
20240905
|
[
"CHARGE=1",
"SYMMETRY",
"PM7"
] |
Trifluoromethyl, cation
H=99.3 HR=BMB1974
|
[
1,
2,
3,
4
] |
[
6,
9,
9,
9
] |
[
"C",
"F",
"F",
"F"
] |
[
0,
0,
0,
0,
-1.2728999853134155,
0,
0,
0.6363999843597412,
-1.1023000478744507,
0,
0.6363999843597412,
1.1023000478744507
] |
[
1,
3,
1,
1,
2,
1,
1,
4,
1
] | 415.4712 | null |
BMB1974
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | 446.491376 |
kJ/mol
|
MOPAC_4346/PM7_reference
|
Trifluoromethyl
| 4,346 | 0 | 2 |
F[C](F)F
|
3.1.0
|
F[C-](F)F
|
2024.03.5
|
[C](F)(F)F
|
20240905
|
[
"OPEN(1,1)",
"SYMMETRY",
"PM7"
] |
Trifluoromethyl
H=-112.4 HR=JANAF86
|
[
1,
2,
3,
4
] |
[
6,
9,
9,
9
] |
[
"C",
"F",
"F",
"F"
] |
[
0,
0,
0,
-0.35040000081062317,
-1.249500036239624,
0,
-0.35040000081062317,
0.6248000264167786,
-1.0821000337600708,
-0.35040000081062317,
0.6248000264167786,
1.0821000337600708
] |
[
1,
3,
1,
1,
2,
1,
1,
4,
1
] | -470.2816 | null |
JANAF86
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | -517.81184 |
kJ/mol
|
MOPAC_4347/PM7_reference
|
Trifluoromethylbenzene
| 4,347 | 0 | 1 |
FC(c1ccccc1)(F)F
|
3.1.0
|
FC(F)(F)c1ccccc1
|
2024.03.5
|
C1=CC=C(C=C1)C(F)(F)F
|
20240905
|
[
"SYMMETRY",
"PM7"
] |
Trifluoromethylbenzene
HR=C&P1970 H=-143.20 I=9.68 IR=LLNBS82
|
[
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15
] |
[
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
6,
9,
9,
9
] |
[
"C",
"C",
"C",
"C",
"C",
"C",
"H",
"H",
"H",
"H",
"H",
"C",
"F",
"F",
"F"
] |
[
0.003100000089034438,
-0.0012000000569969416,
-0.0003000000142492354,
2.783400058746338,
-0.0003000000142492354,
-0.018400000408291817,
0.6984999775886536,
1.2070000171661377,
-0.00019999999494757503,
0.6992999911308289,
-1.2089999914169312,
-0.0026000000070780516,
2.092099905014038,
1.2110999822616577,
-0.006300000008195639,
2.0929999351501465,
-1.2122999429702759,
-0.008799999952316284,
-1.086400032043457,
-0.0015999999595806003,
0.003700000001117587,
0.15330000221729279,
2.1498000621795654,
0.006300000008195639,
0.15489999949932098,
-2.152100086212158,
0.0020000000949949026,
2.6231000423431396,
2.164599895477295,
0.0020000000949949026,
2.6238999366760254,
-2.1656999588012695,
-0.0024999999441206455,
4.284200191497803,
0.0017000000225380063,
-0.010700000450015068,
4.806300163269043,
0.020600000396370888,
1.2170000076293945,
4.850200176239014,
-1.054900050163269,
-0.5949000120162964,
4.846099853515625,
1.0429999828338623,
-0.6258000135421753
] |
[
1,
4,
2,
1,
3,
1,
1,
7,
1,
2,
12,
1,
2,
6,
2,
2,
5,
1,
3,
5,
2,
3,
8,
1,
4,
6,
1,
4,
9,
1,
5,
10,
1,
6,
11,
1,
12,
15,
1,
12,
14,
1,
12,
13,
1
] | -599.1488 | null |
C&P1970
|
kJ/mol
| 9.68 | null |
LLNBS82
|
eV
| null | null | null | null | null | null | null | -575.0908 |
kJ/mol
|
MOPAC_4348/PM7_reference
|
Trifluoromethylisocyanide
| 4,348 | 0 | 1 |
FC([N]#[C])(F)F
|
3.1.0
|
[C-]#[N+]C(F)(F)F
|
2024.03.5
|
[C]#[N]C(F)(F)F
|
20240905
|
[
"PM7"
] |
Trifluoromethylisocyanide
H=-99.7 HR=NIST
|
[
1,
2,
3,
4,
5,
6
] |
[
6,
7,
9,
9,
9,
6
] |
[
"C",
"N",
"F",
"F",
"F",
"C"
] |
[
0,
0,
0,
1.4027999639511108,
0,
0,
-0.5157999992370605,
0,
-1.2272000312805176,
-0.5156000256538391,
1.062600016593933,
0.6140999794006348,
-0.5152999758720398,
-1.063099980354309,
0.6134999990463257,
2.5947999954223633,
0,
0
] |
[
1,
3,
1,
1,
2,
1,
1,
5,
1,
1,
4,
1,
2,
6,
3
] | -417.1448 | null |
NIST
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | -467.783752 |
kJ/mol
|
MOPAC_4349/PM7_reference
|
Trifluorosilane
| 4,349 | 0 | 1 |
F[SiH](F)F
|
3.1.0
|
F[SiH](F)F
|
2024.03.5
|
F[SiH](F)F
|
20240905
|
[
"ITRY=900",
"PM7"
] |
Trifluorosilane
H=-287.0 HR=JANAF86 D=1.27 DR=NLM1967
|
[
1,
2,
3,
4,
5
] |
[
1,
14,
9,
9,
9
] |
[
"H",
"Si",
"F",
"F",
"F"
] |
[
0,
0,
0,
1.4701000452041626,
0,
0,
2.0625998973846436,
0,
1.4444999694824219,
2.061800003051758,
1.2516000270843506,
-0.7218999862670898,
2.0625,
-1.250599980354309,
-0.7229999899864197
] |
[
1,
2,
1,
2,
5,
1,
2,
4,
1,
2,
3,
1
] | -1,200.808 | null |
JANAF86
|
kJ/mol
| null | null | null | null | null | null | null | null | 1.27 |
NLM1967
|
D
| -1,182.406768 |
kJ/mol
|
MOPAC_4350/PM7_reference
|
Trifluorosilyl
| 4,350 | 0 | 2 |
F[Si](F)F
|
3.1.0
|
F[Si-](F)F
|
2024.03.5
|
F[Si](F)F
|
20240905
|
[
"OPEN(1,1)",
"PM7"
] |
Trifluorosilyl
H=-245.0 HR=RW1981
|
[
1,
2,
3,
4
] |
[
14,
9,
9,
9
] |
[
"Si",
"F",
"F",
"F"
] |
[
0.9757000207901001,
0,
0,
0.9860000014305115,
1.5379999876022339,
0,
0.9830999970436096,
-0.7689999938011169,
-1.3319000005722046,
0.9843999743461609,
-0.7689999938011169,
1.3319000005722046
] |
[
1,
3,
1,
1,
2,
1,
1,
4,
1
] | -1,025.08 | null |
RW1981
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | -1,045.682016 |
kJ/mol
|
MOPAC_4351/PM7_reference
|
Trigermane
| 4,351 | 0 | 1 |
[GeH3][GeH2][GeH3]
|
3.1.0
|
[GeH3][GeH2][GeH3]
|
2024.03.5
|
[GeH3][GeH2][GeH3]
|
20240905
|
[
"PM7"
] |
Trigermane
H=54.2 HR=WEPS1982
|
[
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11
] |
[
32,
32,
32,
1,
1,
1,
1,
1,
1,
1,
1
] |
[
"Ge",
"Ge",
"Ge",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H"
] |
[
0,
0,
0,
2.422800064086914,
0,
0,
-0.6486999988555908,
0,
-2.334399938583374,
-0.5317000150680542,
1.2481000423431396,
0.7006999850273132,
-0.5307999849319458,
-1.2490999698638916,
0.6995000243186951,
2.9326000213623047,
1.2383999824523926,
0.7260000109672546,
-1.4812999963760376,
1.240399956703186,
-2.6328001022338867,
2.9319000244140625,
-1.248900055885315,
0.7081999778747559,
2.935699939727783,
0.009999999776482582,
-1.4325000047683716,
-1.4707000255584717,
-1.2467999458312988,
-2.6350998878479004,
0.5949000120162964,
0.006000000052154064,
-3.211400032043457
] |
[
1,
3,
1,
1,
2,
1,
1,
5,
1,
1,
4,
1,
2,
9,
1,
2,
8,
1,
2,
6,
1,
3,
11,
1,
3,
10,
1,
3,
7,
1
] | 226.7728 | null |
WEPS1982
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | 201.074672 |
kJ/mol
|
MOPAC_4352/PM7_reference
|
Trigermylamine
| 4,352 | 0 | 1 |
[GeH3]N([GeH3])[GeH3]
|
3.1.0
|
[GeH3]N([GeH3])[GeH3]
|
2024.03.5
|
N([GeH3])([GeH3])[GeH3]
|
20240905
|
[
"PM7"
] |
Trigermylamine
I=9.2 IR=LLNBS82
|
[
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13
] |
[
7,
32,
1,
1,
1,
32,
1,
1,
1,
32,
1,
1,
1
] |
[
"N",
"Ge",
"H",
"H",
"H",
"Ge",
"H",
"H",
"H",
"Ge",
"H",
"H",
"H"
] |
[
0,
0,
0,
1.8314000368118286,
0,
0,
2.2606000900268555,
0,
1.4575999975204468,
2.2809998989105225,
-1.2555999755859375,
-0.7251999974250793,
2.2607998847961426,
1.2616000175476074,
-0.7300000190734863,
-0.9157999753952026,
1.364400029182434,
0.8083999752998352,
0.11479999870061874,
2.327699899673462,
1.3694000244140625,
-1.7663999795913696,
2.0106000900268555,
-0.2721000015735626,
-1.75409996509552,
0.7279999852180481,
1.9042999744415283,
-0.9157999753952026,
-1.3616000413894653,
-0.8131999969482422,
-0.5001000165939331,
-2.640500068664551,
-0.10570000112056732,
-2.396399974822998,
-1.0728000402450562,
-0.6419000029563904,
-0.5001999735832214,
-1.346500039100647,
-2.274600028991699
] |
[
1,
10,
1,
1,
2,
1,
1,
6,
1,
2,
5,
1,
2,
4,
1,
2,
3,
1,
6,
8,
1,
6,
7,
1,
6,
9,
1,
10,
13,
1,
10,
12,
1,
10,
11,
1
] | null | null | null | null | 9.2 | null |
LLNBS82
|
eV
| null | null | null | null | null | null | null | 209.405016 |
kJ/mol
|
MOPAC_4353/PM7_reference
|
Trihydroxyborane
| 4,353 | 0 | 1 |
OB(O)O
|
3.1.0
|
OB(O)O
|
2024.03.5
|
B(O)(O)O
|
20240905
|
[
"SYMMETRY",
"PM7"
] |
Trihydroxyborane
H=-237.16 HR=NIST
|
[
1,
2,
3,
4,
5,
6,
7
] |
[
5,
8,
8,
8,
1,
1,
1
] |
[
"B",
"O",
"O",
"O",
"H",
"H",
"H"
] |
[
0,
0,
0,
1.4010000228881836,
0,
0,
-0.7005000114440918,
0,
-1.2132999897003174,
-0.7005000114440918,
0,
1.2132999897003174,
1.8137999773025513,
0,
-0.8701000213623047,
-1.6604000329971313,
0,
-1.135699987411499,
-0.1534000039100647,
0,
2.0058000087738037
] |
[
1,
3,
1,
1,
2,
1,
1,
4,
1,
2,
5,
1,
3,
6,
1,
4,
7,
1
] | -992.27744 | null |
NIST
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | -944.1196 |
kJ/mol
|
MOPAC_4354/PM7_reference
|
Triiodosilane
| 4,354 | 0 | 1 |
I[SiH](I)I
|
3.1.0
|
I[SiH](I)I
|
2024.03.5
|
[SiH](I)(I)I
|
20240905
|
[
"SYMMETRY",
"ITRY=900",
"PM7"
] |
Triiodosilane
H=-17.8 HR=RW1983
|
[
1,
2,
3,
4,
5
] |
[
1,
14,
53,
53,
53
] |
[
"H",
"Si",
"I",
"I",
"I"
] |
[
0,
0,
0,
1.476699948310852,
0,
0,
2.1696999073028564,
0,
2.2909998893737793,
2.1696999073028564,
1.9840999841690063,
-1.1454999446868896,
2.1696999073028564,
-1.9840999841690063,
-1.1454999446868896
] |
[
1,
2,
1,
2,
4,
1,
2,
5,
1,
2,
3,
1
] | -74.4752 | null |
RW1983
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | -52.605432 |
kJ/mol
|
MOPAC_4355/PM7_reference
|
Trimethoxy gallium
| 4,355 | 0 | 1 |
CO[Ga](OC)OC
|
3.1.0
|
CO[Ga](OC)OC
|
2024.03.5
|
CO[Ga](OC)OC
|
20240905
|
[
"PM7"
] |
Trimethoxy gallium
H=-144.6 HR=PW91D
|
[
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16
] |
[
31,
8,
8,
8,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1
] |
[
"Ga",
"O",
"O",
"O",
"C",
"C",
"C",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H"
] |
[
0,
0,
0,
1.8243000507354736,
0,
0,
-1.1031999588012695,
0,
-1.4541000127792358,
-0.7979000210762024,
0.005200000014156103,
1.6368000507354736,
2.498300075531006,
0.035599999129772186,
-1.2253999710083008,
-0.560699999332428,
-0.0333000011742115,
-2.7402000427246094,
-2.202199935913086,
-0.011699999682605267,
1.6519999504089355,
2.284899950027466,
0.9556000232696533,
-1.780900001525879,
3.5596001148223877,
0.029999999329447746,
-0.9229000210762024,
2.289400100708008,
-0.853600025177002,
-1.8305000066757202,
-1.4502999782562256,
-0.01979999989271164,
-3.391900062561035,
0.051100000739097595,
0.8529999852180481,
-2.94350004196167,
0.003599999938160181,
-0.9563999772071838,
-2.915600061416626,
-2.627700090408325,
0.8604999780654907,
1.142699956893921,
-2.4367001056671143,
0.03290000185370445,
2.728100061416626,
-2.59689998626709,
-0.9409000277519226,
1.2244999408721924
] |
[
1,
3,
1,
1,
2,
1,
1,
4,
1,
2,
5,
1,
3,
6,
1,
4,
7,
1,
5,
10,
1,
5,
8,
1,
5,
9,
1,
6,
11,
1,
6,
12,
1,
6,
13,
1,
7,
14,
1,
7,
16,
1,
7,
15,
1
] | -605.0064 | null |
PW91D
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | -519.000096 |
kJ/mol
|
MOPAC_4356/PM7_reference
|
Trimethoxyborane
| 4,356 | 0 | 1 |
COB(OC)OC
|
3.1.0
|
COB(OC)OC
|
2024.03.5
|
B(OC)(OC)OC
|
20240905
|
[
"PM7"
] |
Trimethoxyborane
H=-214.9 HR=HLKS1979
|
[
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16
] |
[
5,
8,
8,
8,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1
] |
[
"B",
"O",
"O",
"O",
"C",
"C",
"C",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H"
] |
[
1,
0,
0,
1.1655999422073364,
1.3990000486373901,
0,
1.0115000009536743,
-0.7113000154495239,
1.21589994430542,
0.8240000009536743,
-0.6880000233650208,
-1.216599941253662,
1.1420999765396118,
2.0404000282287598,
-1.2523000240325928,
1.1907999515533447,
0.04230000078678131,
2.3905999660491943,
0.6639000177383423,
-2.0838000774383545,
-1.139299988746643,
1.9550000429153442,
1.6792000532150269,
-1.8950999975204468,
0.17479999363422394,
1.895400047302246,
-1.7502000331878662,
1.2908999919891357,
3.102299928665161,
-1.0089999437332153,
2.1575000286102295,
0.5619000196456909,
2.381500005722046,
0.37540000677108765,
0.7649999856948853,
2.5225000381469727,
1.1686999797821045,
-0.708899974822998,
3.19320011138916,
-0.2329999953508377,
-2.345400094985962,
-0.5634999871253967,
0.5491999983787537,
-2.3958001136779785,
-2.187299966812134,
1.548699975013733,
-2.557800054550171,
-0.6952999830245972
] |
[
1,
4,
1,
1,
2,
1,
1,
3,
1,
2,
5,
1,
3,
6,
1,
4,
7,
1,
5,
8,
1,
5,
9,
1,
5,
10,
1,
6,
11,
1,
6,
12,
1,
6,
13,
1,
7,
15,
1,
7,
16,
1,
7,
14,
1
] | -899.1416 | null |
HLKS1979
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | -879.250864 |
kJ/mol
|
MOPAC_4357/PM7_reference
|
Trimethoxymethane
| 4,357 | 0 | 1 |
COC(OC)OC
|
3.1.0
|
COC(OC)OC
|
2024.03.5
|
COC(OC)OC
|
20240905
|
[
"PM7"
] |
Trimethoxymethane
H=-127.1 HR=NIST
|
[
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
17
] |
[
6,
8,
6,
8,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] |
[
"C",
"O",
"C",
"O",
"C",
"O",
"C",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H"
] |
[
0,
0,
0,
1.3902000188827515,
0,
0,
2.0448999404907227,
0,
1.2573000192642212,
-0.44359999895095825,
-0.4925999939441681,
1.24590003490448,
-1.8464000225067139,
-0.6579999923706055,
1.3271000385284424,
-0.5361999869346619,
1.2587000131607056,
-0.26420000195503235,
-0.18979999423027039,
2.307499885559082,
0.6172999739646912,
-0.31949999928474426,
-0.614799976348877,
-0.868399977684021,
1.7690999507904053,
0.8723000288009644,
1.854099988937378,
1.8248000144958496,
-0.9262999892234802,
1.8006999492645264,
3.1045000553131104,
0.03970000147819519,
0.97079998254776,
-2.175600051879883,
-1.452299952507019,
0.6488999724388123,
-2.3661999702453613,
0.28290000557899475,
1.111199975013733,
-2.0011000633239746,
-0.9534000158309937,
2.372999906539917,
-0.4072999954223633,
2.037100076675415,
1.6552000045776367,
0.8662999868392944,
2.566999912261963,
0.4853000044822693,
-0.8319000005722046,
3.1342999935150146,
0.28780001401901245
] |
[
1,
8,
1,
1,
6,
1,
1,
2,
1,
1,
4,
1,
2,
3,
1,
3,
11,
1,
3,
10,
1,
3,
9,
1,
4,
5,
1,
5,
12,
1,
5,
13,
1,
5,
14,
1,
6,
7,
1,
7,
17,
1,
7,
16,
1,
7,
15,
1
] | -531.7864 | null |
NIST
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | -542.543464 |
kJ/mol
|
MOPAC_4358/PM7_reference
|
Trimethoxymethyl benzene
| 4,358 | 0 | 1 |
COC(c1ccccc1)(OC)OC
|
3.1.0
|
COC(OC)(OC)c1ccccc1
|
2024.03.5
|
COC(C1=CC=CC=C1)(OC)OC
|
20240905
|
[
"PM7"
] |
Trimethoxymethyl benzene
H=-103.6 HR=NIST
|
[
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
17,
18,
19,
20,
21,
22,
23,
24,
25,
26,
27
] |
[
6,
6,
6,
6,
6,
6,
6,
8,
8,
8,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] |
[
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"O",
"O",
"O",
"C",
"C",
"C",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H"
] |
[
-0.07190000265836716,
0.0010000000474974513,
-0.02889999933540821,
1.3202999830245972,
0.04280000180006027,
-0.022199999541044235,
1.979200005531311,
1.242900013923645,
0.24289999902248383,
1.2491999864578247,
2.402400016784668,
0.49950000643730164,
-0.14429999887943268,
2.3661999702453613,
0.4957999885082245,
-0.7955999970436096,
1.1641000509262085,
0.23319999873638153,
-2.3029000759124756,
1.0789999961853027,
0.24120000004768372,
-2.660399913787842,
0.07750000059604645,
1.159500002861023,
-2.7118000984191895,
0.7281000018119812,
-1.055799961090088,
-2.8584001064300537,
2.308500051498413,
0.6304000020027161,
-3.7516000270843506,
2.924299955368042,
-0.27709999680519104,
-3.6558001041412354,
-0.3199999928474426,
-1.1642999649047852,
-3.6303000450134277,
0.41589999198913574,
2.1321001052856445,
-0.599399983882904,
-0.9300000071525574,
-0.2337999939918518,
1.8902000188827515,
-0.8614000082015991,
-0.22280000150203705,
3.066800117492676,
1.273900032043457,
0.2493000030517578,
1.7648999691009521,
3.3376998901367188,
0.704800009727478,
-0.7210999727249146,
3.269399881362915,
0.6991999745368958,
-3.287899971008301,
3.0518999099731445,
-1.2618999481201172,
-4.676300048828125,
2.3473000526428223,
-0.3605000078678131,
-3.933500051498413,
3.8973000049591064,
0.19709999859333038,
-3.2585999965667725,
-1.2430000305175781,
-0.7258999943733215,
-4.602200031280518,
-0.04479999840259552,
-0.6930000185966492,
-3.768899917602539,
-0.42660000920295715,
-2.250699996948242,
-4.573400020599365,
0.7127000093460083,
1.6664999723434448,
-3.2548999786376953,
1.2151999473571777,
2.781399965286255,
-3.7374000549316406,
-0.522599995136261,
2.690999984741211
] |
[
1,
14,
1,
1,
2,
2,
1,
6,
1,
2,
15,
1,
2,
3,
1,
3,
16,
1,
3,
4,
2,
4,
5,
1,
4,
17,
1,
5,
6,
2,
5,
18,
1,
6,
7,
1,
7,
9,
1,
7,
10,
1,
7,
8,
1,
8,
13,
1,
9,
12,
1,
10,
11,
1,
11,
19,
1,
11,
20,
1,
11,
21,
1,
12,
24,
1,
12,
22,
1,
12,
23,
1,
13,
25,
1,
13,
27,
1,
13,
26,
1
] | -433.4624 | null |
NIST
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | -428.571304 |
kJ/mol
|
MOPAC_4359/PM7_reference
|
Trimethoxymethylgermane
| 4,359 | 0 | 1 |
CO[Ge](OC)(OC)C
|
3.1.0
|
CO[Ge](C)(OC)OC
|
2024.03.5
|
CO[Ge](C)(OC)OC
|
20240905
|
[
"PM7"
] |
Trimethoxymethylgermane
D=1.91 DR=MCC1974
|
[
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
17,
18,
19,
20
] |
[
6,
8,
32,
8,
6,
8,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] |
[
"C",
"O",
"Ge",
"O",
"C",
"O",
"C",
"C",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H"
] |
[
0,
0,
0,
1.3799999952316284,
0,
0,
2.4047000408172607,
0,
1.3313000202178955,
2.3287999629974365,
-1.4383000135421753,
2.1960999965667725,
1.2070000171661377,
-2.0599000453948975,
2.7049999237060547,
2.109999895095825,
1.322100043296814,
2.325700044631958,
1.0104999542236328,
1.53410005569458,
3.1326000690460205,
4.19789981842041,
0.18150000274181366,
0.667900025844574,
1.589400053024292,
-2.9851999282836914,
3.1654999256134033,
0.5026999711990356,
-2.3022000789642334,
1.8982000350952148,
0.7268000245094299,
-1.4280999898910522,
3.4632999897003174,
-0.2759999930858612,
-0.012900000438094139,
-1.0667999982833862,
-0.3813999891281128,
0.911899983882904,
0.47859999537467957,
-0.3885999917984009,
-0.894599974155426,
0.5030999779701233,
1.1972999572753906,
2.5137999057769775,
3.601300001144409,
0.9448999762535095,
0.7523000240325928,
3.901099920272827,
0.09120000153779984,
1.5687999725341797,
2.53410005569458,
4.190000057220459,
-0.11460000276565552,
-0.3840999901294708,
4.831200122833252,
-0.4778999984264374,
1.2676000595092773,
4.481100082397461,
1.2307000160217285,
0.7885000109672546
] |
[
1,
12,
1,
1,
2,
1,
1,
13,
1,
1,
14,
1,
2,
3,
1,
3,
8,
1,
3,
4,
1,
3,
6,
1,
4,
5,
1,
5,
10,
1,
5,
9,
1,
5,
11,
1,
6,
7,
1,
7,
17,
1,
7,
15,
1,
7,
16,
1,
8,
18,
1,
8,
20,
1,
8,
19,
1
] | null | null | null | null | null | null | null | null | null | null | null | null | 1.91 |
MCC1974
|
D
| -691.046176 |
kJ/mol
|
MOPAC_4360/PM7_reference
|
Trimethyamine-Borane adduct
| 4,360 | 0 | 1 |
[BH3][N](C)(C)C
|
3.1.0
| null |
2024.03.5
|
[BH3][N](C)(C)C
|
20240905
|
[
"NOINTER",
"NOXYZ",
"PM7"
] |
Trimethyamine-Borane adduct
H=-20.3 HR=HLKS1979 D=4.84 DR=CKBT1975
|
[
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
17
] |
[
7,
6,
1,
1,
1,
6,
1,
1,
1,
6,
1,
1,
1,
5,
1,
1,
1
] |
[
"N",
"C",
"H",
"H",
"H",
"C",
"H",
"H",
"H",
"C",
"H",
"H",
"H",
"B",
"H",
"H",
"H"
] |
[
0,
0,
0,
1.4960999488830566,
0,
0,
1.9139000177383423,
0,
1.0181000232696533,
1.8830000162124634,
-0.8884999752044678,
-0.5315999984741211,
1.8833999633789062,
0.8866999745368958,
-0.5338000059127808,
-0.48510000109672546,
1.2249000072479248,
0.7095999717712402,
-0.14249999821186066,
2.1366000175476074,
0.18719999492168427,
-1.590000033378601,
1.2545000314712524,
0.7178999781608582,
-0.13179999589920044,
1.2730000019073486,
1.7506999969482422,
-0.4839000105857849,
-1.2098000049591064,
0.7358999848365784,
-0.13439999520778656,
-1.2324999570846558,
1.779099941253662,
-1.5887000560760498,
-1.242799997329712,
0.7419000267982483,
-0.1379999965429306,
-2.131999969482422,
0.23469999432563782,
-0.5429999828338623,
-0.014499999582767487,
-1.4809000492095947,
-0.23880000412464142,
-0.934499979019165,
-2.1770999431610107,
-0.24089999496936798,
0.892799973487854,
-2.194200038909912,
-1.7252999544143677,
-0.01730000041425228,
-1.6410000324249268
] |
[
1,
14,
1,
1,
2,
1,
1,
6,
1,
1,
10,
1,
2,
5,
1,
2,
4,
1,
2,
3,
1,
6,
7,
1,
6,
8,
1,
6,
9,
1,
10,
13,
1,
10,
12,
1,
10,
11,
1,
14,
16,
1,
14,
15,
1,
14,
17,
1
] | -84.9352 | null |
HLKS1979
|
kJ/mol
| null | null | null | null | null | null | null | null | 4.84 |
CKBT1975
|
D
| -136.557392 |
kJ/mol
|
MOPAC_4361/PM7_reference
|
Trimethyamine-Boron trifluoride
| 4,361 | 0 | 1 |
F[B]([N](C)(C)C)(F)F
|
3.1.0
| null |
2024.03.5
|
B([N](C)(C)C)(F)(F)F
|
20240905
|
[
"PM7"
] |
Trimethyamine-Boron trifluoride
H=-304.4 HR=WEPS1982
|
[
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
17
] |
[
7,
6,
1,
1,
1,
6,
1,
1,
1,
6,
1,
1,
1,
5,
9,
9,
9
] |
[
"N",
"C",
"H",
"H",
"H",
"C",
"H",
"H",
"H",
"C",
"H",
"H",
"H",
"B",
"F",
"F",
"F"
] |
[
0,
0,
0,
1.4950000047683716,
0,
0,
1.9103000164031982,
0,
1.0194000005722046,
1.8911999464035034,
-0.8870000243186951,
-0.5289000272750854,
1.8904000520706177,
0.8873999714851379,
-0.5291000008583069,
-0.4837999939918518,
1.2134000062942505,
0.7269999980926514,
-0.13740000128746033,
2.138200044631958,
0.22849999368190765,
-1.5894999504089355,
1.2532999515533447,
0.7368999719619751,
-0.13449999690055847,
1.239799976348877,
1.7704999446868896,
-0.4832000136375427,
-1.219599962234497,
0.717199981212616,
-0.12240000069141388,
-1.2611000537872314,
1.7562999725341797,
-1.5887000560760498,
-1.2539000511169434,
0.7394000291824341,
-0.14730000495910645,
-2.139699935913086,
0.2029999941587448,
-0.5805000066757202,
0.006000000052154064,
-1.586400032043457,
-0.10559999942779541,
-1.1047999858856201,
-2.2144999504089355,
-1.9412000179290771,
-0.009700000286102295,
-1.5379999876022339,
-0.13079999387264252,
1.1369999647140503,
-2.1965999603271484
] |
[
1,
14,
1,
1,
2,
1,
1,
10,
1,
1,
6,
1,
2,
5,
1,
2,
4,
1,
2,
3,
1,
6,
7,
1,
6,
8,
1,
6,
9,
1,
10,
13,
1,
10,
12,
1,
10,
11,
1,
14,
15,
1,
14,
17,
1,
14,
16,
1
] | -1,273.6096 | null |
WEPS1982
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | -1,260.752168 |
kJ/mol
|
MOPAC_4362/PM7_reference
|
Trimethyl arsenite
| 4,362 | 0 | 1 |
CO[As](OC)OC
|
3.1.0
|
CO[As](OC)OC
|
2024.03.5
|
CO[As](OC)OC
|
20240905
|
[
"PM7"
] |
Trimethyl arsenite
H=-131.1 HR=C&P1970
|
[
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16
] |
[
33,
8,
8,
8,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1
] |
[
"As",
"O",
"O",
"O",
"C",
"C",
"C",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H"
] |
[
1,
0,
0,
2.69350004196167,
0.5485000014305115,
0,
1.0605000257492065,
-1.7756999731063843,
0.0957999974489212,
0.37220001220703125,
0.38019999861717224,
-1.6212999820709229,
3.8271000385284424,
0.29339998960494995,
-0.7699999809265137,
1.6331000328063965,
-2.800299882888794,
-0.656000018119812,
0.7289999723434448,
0.06790000200271606,
-2.931999921798706,
4.106599807739258,
-0.7656999826431274,
-0.7111999988555908,
3.668100118637085,
0.6047999858856201,
-1.8098000288009644,
4.605999946594238,
0.9179999828338623,
-0.301800012588501,
1.2364000082015991,
-2.8018999099731445,
-1.6785999536514282,
2.726900100708008,
-2.7165000438690186,
-0.654699981212616,
1.3220000267028809,
-3.716599941253662,
-0.12710000574588776,
0.6947000026702881,
-1.0156999826431274,
-3.097899913787842,
-0.04340000078082085,
0.5691999793052673,
-3.5387001037597656,
1.719499945640564,
0.4749999940395355,
-3.1703999042510986
] |
[
1,
4,
1,
1,
2,
1,
1,
3,
1,
2,
5,
1,
3,
6,
1,
4,
7,
1,
5,
9,
1,
5,
8,
1,
5,
10,
1,
6,
11,
1,
6,
12,
1,
6,
13,
1,
7,
15,
1,
7,
16,
1,
7,
14,
1
] | -548.5224 | null |
C&P1970
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | -472.01796 |
kJ/mol
|
MOPAC_4363/PM7_reference
|
Trimethyl gallium
| 4,363 | 0 | 1 |
C[Ga](C)C
|
3.1.0
|
C[Ga](C)C
|
2024.03.5
|
C[Ga](C)C
|
20240905
|
[
"PM7"
] |
Trimethyl gallium
H=-8.6 HR=NIST
|
[
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13
] |
[
6,
31,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1
] |
[
"C",
"Ga",
"C",
"C",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H"
] |
[
0,
0,
0,
1.9773999452590942,
0,
0,
2.9563000202178955,
0,
1.718000054359436,
2.966399908065796,
-0.017100000753998756,
-1.711899995803833,
-0.3772999942302704,
0.8174999952316284,
0.6101999878883362,
-0.39169999957084656,
0.10999999940395355,
-1.0078999996185303,
-0.37070000171661377,
-0.9348999857902527,
0.41499999165534973,
2.6033999919891357,
0.808899998664856,
2.353600025177002,
2.790299892425537,
-0.9406999945640564,
2.2386999130249023,
4.024600028991699,
0.12370000034570694,
1.5601999759674072,
4.0192999839782715,
0.2046000063419342,
-1.5579999685287476,
2.884000062942505,
-0.9986000061035156,
-2.174299955368042,
2.552799940109253,
0.7192999720573425,
-2.396899938583374
] |
[
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,
4,
13,
1,
4,
12,
1,
4,
11,
1
] | -35.9824 | null |
NIST
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | -54.856424 |
kJ/mol
|
MOPAC_4364/PM7_reference
|
Trimethyl gold(III)
| 4,364 | 0 | 1 |
CC.C[Au]
|
3.1.0
|
CC.C[Au]
|
2024.03.5
|
CC.C[Au]
|
20240905
|
[
"PM7"
] |
Trimethyl gold(III)
H=84.7 HR=PW91D D=1.78 DR=PW91D
|
[
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13
] |
[
79,
6,
1,
1,
1,
6,
6,
1,
1,
1,
1,
1,
1
] |
[
"Au",
"C",
"H",
"H",
"H",
"C",
"C",
"H",
"H",
"H",
"H",
"H",
"H"
] |
[
0,
0,
0,
6.57390022277832,
0,
0,
6.9045000076293945,
0,
1.0448999404907227,
6.902900218963623,
0.944100022315979,
-0.44929999113082886,
5.478000164031982,
0.0013000000035390258,
0.0006000000284984708,
-2.0871999263763428,
0.5212000012397766,
0.3005000054836273,
7.127600193023682,
-1.1996999979019165,
-0.7601000070571899,
-2.012700080871582,
1.4632999897003174,
0.8306000232696533,
-2.4554998874664307,
0.582099974155426,
-0.71670001745224,
-2.449899911880493,
-0.31790000200271606,
0.8822000026702881,
8.222900390625,
-1.1825000047683716,
-0.791700005531311,
6.824999809265137,
-2.143699884414673,
-0.29269999265670776,
6.769400119781494,
-1.2157000303268433,
-1.7960000038146973
] |
[
1,
6,
1,
2,
7,
1,
2,
4,
1,
2,
5,
1,
2,
3,
1,
6,
9,
1,
6,
8,
1,
6,
10,
1,
7,
13,
1,
7,
11,
1,
7,
12,
1
] | 354.3848 | null |
PW91D
|
kJ/mol
| null | null | null | null | null | null | null | null | 1.78 |
PW91D
|
D
| 165.87468 |
kJ/mol
|
MOPAC_4365/PM7_reference
|
Trimethyl hafnium bromide
| 4,365 | 0 | 1 |
C[Hf](Br)(C)C
|
3.1.0
|
C[Hf](C)(C)Br
|
2024.03.5
|
C[Hf](C)(C)Br
|
20240905
|
[
"SHIFT=80",
"PULAY",
"PM7"
] |
Trimethyl hafnium bromide
H=-69.5 HR=PW91D
|
[
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14
] |
[
72,
6,
6,
6,
35,
1,
1,
1,
1,
1,
1,
1,
1,
1
] |
[
"Hf",
"C",
"C",
"C",
"Br",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H"
] |
[
0,
0,
0,
2.155400037765503,
0,
0,
-0.7189000248908997,
0,
-2.0320000648498535,
-0.7305999994277954,
-1.7496000528335571,
1.0247999429702759,
-0.8087999820709229,
2.0157999992370605,
1.1456999778747559,
2.4827001094818115,
0.9067999720573425,
0.5350000262260437,
2.541100025177002,
-0.8884999752044678,
0.5170999765396118,
2.536400079727173,
0.021900000050663948,
-1.0295000076293945,
-1.3213000297546387,
0.9140999913215637,
-2.164599895477295,
0.125900000333786,
0.011300000362098217,
-2.7339000701904297,
-1.3431999683380127,
-0.8830999732017517,
-2.2209999561309814,
0.10989999771118164,
-2.3517000675201416,
1.395900011062622,
-1.3407000303268433,
-1.4071999788284302,
1.8762999773025513,
-1.3487000465393066,
-2.355600118637085,
0.34929999709129333
] |
[
1,
3,
1,
1,
2,
1,
1,
4,
1,
1,
5,
1,
2,
8,
1,
2,
7,
1,
2,
6,
1,
3,
10,
1,
3,
11,
1,
3,
9,
1,
4,
14,
1,
4,
12,
1,
4,
13,
1
] | -290.788 | null |
PW91D
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | -372.376 |
kJ/mol
|
MOPAC_4366/PM7_reference
|
Trimethyl hafnium chloride
| 4,366 | 0 | 1 |
C[Hf](Cl)(C)C
|
3.1.0
|
C[Hf](C)(C)Cl
|
2024.03.5
|
C[Hf](C)(C)Cl
|
20240905
|
[
"SHIFT=80",
"PULAY",
"PM7"
] |
Trimethyl hafnium chloride
H=-80.1 HR=PW91D
|
[
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14
] |
[
72,
6,
6,
6,
17,
1,
1,
1,
1,
1,
1,
1,
1,
1
] |
[
"Hf",
"C",
"C",
"C",
"Cl",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H"
] |
[
0,
0,
0,
2.1570000648498535,
0,
0,
-0.7778000235557556,
0,
-2.011399984359741,
-0.7714999914169312,
-1.6627000570297241,
1.1367000341415405,
-0.6484000086784363,
1.7990000247955322,
0.9559000134468079,
2.5376999378204346,
-0.21119999885559082,
-1.0074000358581543,
2.5020999908447266,
0.995199978351593,
0.31690001487731934,
2.53439998626709,
-0.7559000253677368,
0.7001000046730042,
-1.4766000509262085,
-0.8363999724388123,
-2.142400026321411,
-1.3056999444961548,
0.9480999708175659,
-2.1861000061035156,
0.04520000144839287,
-0.09600000083446503,
-2.7314000129699707,
-1.5306999683380127,
-2.203700065612793,
0.558899998664856,
0.0471000000834465,
-2.3457000255584717,
1.3986999988555908,
-1.2244999408721924,
-1.270900011062622,
2.059299945831299
] |
[
1,
3,
1,
1,
2,
1,
1,
5,
1,
1,
4,
1,
2,
6,
1,
2,
7,
1,
2,
8,
1,
3,
11,
1,
3,
10,
1,
3,
9,
1,
4,
12,
1,
4,
13,
1,
4,
14,
1
] | -335.1384 | null |
PW91D
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | -440.299056 |
kJ/mol
|
MOPAC_4367/PM7_reference
|
Trimethyl hafnium fluoride
| 4,367 | 0 | 1 |
C[Hf](F)(C)C
|
3.1.0
|
C[Hf](C)(C)F
|
2024.03.5
|
C[Hf](C)(C)F
|
20240905
|
[
"SHIFT=80",
"PULAY",
"PM7"
] |
Trimethyl hafnium fluoride
H=-130.7 HR=PW91D
|
[
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14
] |
[
72,
6,
6,
6,
9,
1,
1,
1,
1,
1,
1,
1,
1,
1
] |
[
"Hf",
"C",
"C",
"C",
"F",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H"
] |
[
0,
0,
0,
2.147900104522705,
0,
0,
-0.6723999977111816,
0,
-2.0394999980926514,
-0.6797999739646912,
-1.8092999458312988,
0.9369000196456909,
-0.652899980545044,
1.4845999479293823,
0.902899980545044,
2.502700090408325,
0.8812000155448914,
0.5587999820709229,
2.52839994430542,
-0.9067000150680542,
0.49000000953674316,
2.525899887084961,
0.050999999046325684,
-1.0298000574111938,
-1.298699975013733,
0.8920000195503235,
-2.203000068664551,
0.18790000677108765,
0.03229999914765358,
-2.7223000526428223,
-1.2663999795913696,
-0.9010000228881836,
-2.2460999488830566,
-1.3007999658584595,
-1.5448999404907227,
1.8073999881744385,
-1.2798000574111938,
-2.4003000259399414,
0.23149999976158142,
0.17900000512599945,
-2.406399965286255,
1.2735999822616577
] |
[
1,
3,
1,
1,
2,
1,
1,
5,
1,
1,
4,
1,
2,
8,
1,
2,
7,
1,
2,
6,
1,
3,
10,
1,
3,
11,
1,
3,
9,
1,
4,
13,
1,
4,
14,
1,
4,
12,
1
] | -546.8488 | null |
PW91D
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | -624.298824 |
kJ/mol
|
MOPAC_4368/PM7_reference
|
Trimethyl hafnium hydroxide
| 4,368 | 0 | 1 |
C[Hf](O)(C)C
|
3.1.0
|
C[Hf](C)(C)O
|
2024.03.5
|
C[Hf](C)(C)O
|
20240905
|
[
"SHIFT=80",
"PULAY",
"PM7"
] |
Trimethyl hafnium hydroxide
H=-103.9 HR=PW91D
|
[
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15
] |
[
72,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] |
[
"Hf",
"C",
"C",
"C",
"O",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H"
] |
[
0,
0,
0,
2.1565001010894775,
0,
0,
-0.7111999988555908,
0,
-2.0357000827789307,
-0.6984999775886536,
-1.7843999862670898,
0.9894999861717224,
-0.6223999857902527,
1.4768999814987183,
0.8988999724388123,
2.530400037765503,
0.04749999940395355,
-1.0297000408172607,
2.5227999687194824,
0.8715000152587891,
0.5559999942779541,
2.5204999446868896,
-0.9172000288963318,
0.4787999987602234,
-1.3071999549865723,
-0.9035000205039978,
-2.213399887084961,
-1.3344000577926636,
0.8849999904632568,
-2.2109999656677246,
0.1429000049829483,
0.015399999916553497,
-2.7235000133514404,
0.1615000069141388,
-2.376800060272217,
1.3251999616622925,
-1.3068000078201294,
-1.506600022315979,
1.8589999675750732,
-1.305899977684021,
-2.3782999515533447,
0.29649999737739563,
-0.9449999928474426,
2.251499891281128,
1.2558000087738037
] |
[
1,
3,
1,
1,
2,
1,
1,
5,
1,
1,
4,
1,
2,
6,
1,
2,
8,
1,
2,
7,
1,
3,
11,
1,
3,
9,
1,
3,
10,
1,
4,
14,
1,
4,
12,
1,
4,
13,
1,
5,
15,
1
] | -434.7176 | null |
PW91D
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | -549.978432 |
kJ/mol
|
MOPAC_4369/PM7_reference
|
Trimethyl hafnium iodide
| 4,369 | 0 | 1 |
C[Hf](I)(C)C
|
3.1.0
|
C[Hf](C)(C)I
|
2024.03.5
|
C[Hf](C)(C)I
|
20240905
|
[
"SHIFT=80",
"PULAY",
"PM7"
] |
Trimethyl hafnium iodide
H=-50.3 HR=PW91D
|
[
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14
] |
[
72,
6,
6,
6,
53,
1,
1,
1,
1,
1,
1,
1,
1,
1
] |
[
"Hf",
"C",
"C",
"C",
"I",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H"
] |
[
0,
0,
0,
2.1589999198913574,
0,
0,
-0.6773999929428101,
0,
-2.0420000553131104,
-0.6611999869346619,
-1.794800043106079,
0.9839000105857849,
-0.953499972820282,
2.246999979019165,
1.3587000370025635,
2.530400037765503,
0.8531000018119812,
-0.5861999988555908,
2.513400077819824,
0.0869000032544136,
1.038599967956543,
2.544100046157837,
-0.9325000047683716,
-0.43799999356269836,
-1.2416000366210938,
-0.9160000085830688,
-2.2653000354766846,
-1.3271000385284424,
0.8830000162124634,
-2.1728999614715576,
0.18780000507831573,
0.07400000095367432,
-2.7188000679016113,
-1.242300033569336,
-1.4726999998092651,
1.867300033569336,
-1.295199990272522,
-2.3986001014709473,
0.3203999996185303,
0.20640000700950623,
-2.3886001110076904,
1.3086999654769897
] |
[
1,
3,
1,
1,
2,
1,
1,
4,
1,
1,
5,
1,
2,
6,
1,
2,
8,
1,
2,
7,
1,
3,
11,
1,
3,
9,
1,
3,
10,
1,
4,
13,
1,
4,
14,
1,
4,
12,
1
] | -210.4552 | null |
PW91D
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | -283.587336 |
kJ/mol
|
MOPAC_4370/PM7_reference
|
Trimethyl indium
| 4,370 | 0 | 1 |
C[In](C)C
|
3.1.0
|
C[In](C)C
|
2024.03.5
|
C[In](C)C
|
20240905
|
[
"PM7"
] |
Trimethyl indium
H=40.8 HR=C&P1970
|
[
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13
] |
[
6,
49,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1
] |
[
"C",
"In",
"C",
"C",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H"
] |
[
0,
0,
0,
2.15939998626709,
0,
0,
3.2330000400543213,
0,
1.8737000226974487,
3.237799882888794,
-0.005799999926239252,
-1.8708000183105469,
-0.38350000977516174,
0.8137999773025513,
0.6111000180244446,
-0.39750000834465027,
0.11309999972581863,
-1.0052000284194946,
-0.37880000472068787,
-0.9332000017166138,
0.41110000014305115,
2.8787999153137207,
0.8007000088691711,
2.5188000202178955,
3.0815000534057617,
-0.9419000148773193,
2.3965001106262207,
4.300600051879883,
0.1339000016450882,
1.7201000452041626,
4.299699783325195,
0.16859999299049377,
-1.7180999517440796,
3.120800018310547,
-0.9648000001907349,
-2.3708999156951904,
2.8582000732421875,
0.7663000226020813,
-2.535900115966797
] |
[
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,
4,
13,
1,
4,
12,
1,
4,
11,
1
] | 170.7072 | null |
C&P1970
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | 148.557104 |
kJ/mol
|
MOPAC_4371/PM7_reference
|
Trimethyl isoxazole
| 4,371 | 0 | 1 |
Cc1c(C)noc1C
|
3.1.0
|
Cc1noc(C)c1C
|
2024.03.5
|
CC1=C(C)ON=C1C
|
20240905
|
[
"PM7"
] |
Trimethyl isoxazole
H=-4.8 HR=NIST
|
[
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
17
] |
[
7,
6,
6,
6,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1
] |
[
"N",
"C",
"C",
"C",
"C",
"C",
"C",
"O",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H"
] |
[
0,
0,
0,
1.3295999765396118,
0,
0,
2.155600070953369,
0,
1.222100019454956,
1.8086999654769897,
-0.00019999999494757503,
-1.3762999773025513,
3.217099905014038,
0.0005000000237487257,
-1.7935999631881714,
0.6658999919891357,
-0.0003000000142492354,
-2.1359000205993652,
0.35989999771118164,
-0.000699999975040555,
-3.5673999786376953,
-0.4415000081062317,
0,
-1.30239999294281,
2.8106000423431396,
-0.8851000070571899,
1.2610000371932983,
2.8011999130249023,
0.891700029373169,
1.2668999433517456,
1.5405000448226929,
-0.006200000178068876,
2.1380999088287354,
3.74780011177063,
0.8920999765396118,
-1.4213000535964966,
3.7539000511169434,
-0.8804000020027161,
-1.405400037765503,
3.3303000926971436,
-0.008799999952316284,
-2.887500047683716,
-0.23350000381469727,
-0.8855999708175659,
-3.858099937438965,
-0.22750000655651093,
0.887499988079071,
-3.8598999977111816,
1.2740000486373901,
-0.004800000227987766,
-4.182799816131592
] |
[
1,
8,
1,
1,
2,
2,
2,
4,
1,
2,
3,
1,
3,
9,
1,
3,
10,
1,
3,
11,
1,
4,
6,
2,
4,
5,
1,
5,
14,
1,
5,
12,
1,
5,
13,
1,
6,
7,
1,
6,
8,
1,
7,
17,
1,
7,
16,
1,
7,
15,
1
] | -20.0832 | null |
NIST
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | -27.417752 |
kJ/mol
|
MOPAC_4372/PM7_reference
|
Trimethyl lanthanum
| 4,372 | 0 | 1 |
C[La](C)C
|
3.1.0
|
C[La](C)C
|
2024.03.5
|
C[La](C)C
|
20240905
|
[
"PULAY",
"PM7"
] |
Trimethyl lanthanum
D=3.936 DR=PW91D I=4.976 IR=PW91D H=27.1 HR=PW91D
|
[
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13
] |
[
6,
57,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1
] |
[
"C",
"La",
"C",
"C",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H"
] |
[
0,
0,
0,
2.373199939727783,
0,
0,
3.5571999549865723,
0,
2.0566000938415527,
3.562999963760376,
0.03500000014901161,
-2.0532000064849854,
-0.31060001254081726,
-0.44670000672340393,
0.9172000288963318,
-0.30480000376701355,
1.019700050354004,
-0.06679999828338623,
-0.31060001254081726,
-0.5608000159263611,
-0.8521000146865845,
3.0987000465393066,
-0.7343000173568726,
2.6791000366210938,
4.572199821472168,
-0.2361000031232834,
1.830399990081787,
3.4567999839782715,
0.9797000288963318,
2.46560001373291,
4.094600200653076,
-0.8870000243186951,
-2.1182000637054443,
2.8392999172210693,
0.13750000298023224,
-2.8296000957489014,
4.227799892425537,
0.8676000237464905,
-2.007699966430664
] |
[
1,
7,
1,
1,
6,
1,
1,
2,
1,
1,
5,
1,
2,
4,
1,
2,
3,
1,
3,
9,
1,
3,
10,
1,
3,
8,
1,
4,
12,
1,
4,
11,
1,
4,
13,
1
] | 113.3864 | null |
PW91D
|
kJ/mol
| 4.976 | null |
PW91D
|
eV
| null | null | null | null | 3.936 |
PW91D
|
D
| 114.39056 |
kJ/mol
|
MOPAC_4373/PM7_reference
|
Trimethyl methanetricarboxylate
| 4,373 | 0 | 1 |
COC(=O)C(C(=O)OC)C(=O)OC
|
3.1.0
|
COC(=O)C(C(=O)OC)C(=O)OC
|
2024.03.5
|
COC(=O)C(C(=O)OC)C(=O)OC
|
20240905
|
[
"PM7"
] |
Trimethyl methanetricarboxylate
H=-252.08 HR=NIST
|
[
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
17,
18,
19,
20,
21,
22,
23
] |
[
6,
6,
6,
6,
8,
8,
8,
8,
6,
8,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] |
[
"C",
"C",
"C",
"C",
"O",
"O",
"O",
"O",
"C",
"O",
"C",
"O",
"C",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H"
] |
[
-0.039500001817941666,
-0.020999999716877937,
0.14090000092983246,
1.4709999561309814,
0.0803999975323677,
0.13199999928474426,
1.8860000371932983,
1.5342999696731567,
0.056299999356269836,
2.043800115585327,
-0.5575000047683716,
1.3801000118255615,
1.4651999473571777,
-0.828499972820282,
2.393199920654297,
-0.8294000029563904,
0.8460999727249146,
0.383899986743927,
2.3282999992370605,
2.2163000106811523,
0.9359999895095825,
3.35479998588562,
-0.8125,
1.1548999547958374,
4.073999881744385,
-1.368899941444397,
2.2546000480651855,
1.6985000371932983,
1.9545999765396118,
-1.2173999547958374,
1.9765000343322754,
3.3334999084472656,
-1.4573999643325806,
-0.37700000405311584,
-1.2843999862670898,
-0.21170000731945038,
-1.7736999988555908,
-1.5760999917984009,
-0.1882999986410141,
1.8716000318527222,
-0.46459999680519104,
-0.7771000266075134,
5.090700149536133,
-1.4643000364303589,
1.854699969291687,
3.6545000076293945,
-2.3436999320983887,
2.5244998931884766,
4.045599937438965,
-0.684499979019165,
3.1096999645233154,
1.7233999967575073,
3.4489998817443848,
-2.5179998874664307,
3.034899950027466,
3.5423998832702637,
-1.2694000005722046,
1.3387000560760498,
3.9621999263763428,
-0.8253999948501587,
-1.806399941444397,
-2.6268999576568604,
-0.49869999289512634,
-2.3090999126434326,
-0.9316999912261963,
-0.8937000036239624,
-2.1665000915527344,
-1.4463000297546387,
0.8266000151634216
] |
[
1,
12,
1,
1,
2,
1,
1,
6,
2,
2,
14,
1,
2,
3,
1,
2,
4,
1,
3,
10,
1,
3,
7,
2,
4,
8,
1,
4,
5,
2,
8,
9,
1,
9,
15,
1,
9,
16,
1,
9,
17,
1,
10,
11,
1,
11,
18,
1,
11,
19,
1,
11,
20,
1,
12,
13,
1,
13,
22,
1,
13,
21,
1,
13,
23,
1
] | -1,054.70272 | null |
NIST
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | -1,045.807536 |
kJ/mol
|
MOPAC_4374/PM7_reference
|
Trimethyl phosphate
| 4,374 | 0 | 1 |
COP(=O)(OC)OC
|
3.1.0
|
CO[P+2](=O)(OC)OC
|
2024.03.5
|
COP(=O)(OC)OC
|
20240905
|
[
"PM7"
] |
Trimethyl phosphate
H=-242.6 HR=PW91D
|
[
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
17
] |
[
15,
8,
6,
6,
6,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1
] |
[
"P",
"O",
"C",
"C",
"C",
"O",
"O",
"O",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H"
] |
[
0,
0,
0,
1.4577000141143799,
0,
0,
-0.4287000000476837,
0,
-2.6119000911712646,
-0.4065000116825104,
-2.2562999725341797,
1.3223999738693237,
-0.41769999265670776,
2.26990008354187,
1.2962000370025635,
-0.7777000069618225,
-0.512499988079071,
-1.309499979019165,
-0.7785999774932861,
1.3898999691009521,
0.21199999749660492,
-0.7757999897003174,
-0.8801000118255615,
1.0983999967575073,
-0.755299985408783,
1.039199948310852,
-2.7553000450134277,
-1.0448999404907227,
-0.6728000044822693,
-3.234800100326538,
0.629800021648407,
-0.11100000143051147,
-2.8840999603271484,
-1.0068999528884888,
-2.452500104904175,
2.2286999225616455,
-0.7361999750137329,
-2.9147000312805176,
0.507099986076355,
0.6567999720573425,
-2.4231998920440674,
1.5430999994277954,
-1.041599988937378,
3.1412999629974365,
1.02839994430542,
0.6399000287055969,
2.5673000812530518,
1.3174999952316284,
-0.7250000238418579,
1.8788000345230103,
2.275700092315674
] |
[
1,
6,
1,
1,
2,
2,
1,
7,
1,
1,
8,
1,
3,
10,
1,
3,
11,
1,
3,
9,
1,
3,
6,
1,
4,
13,
1,
4,
8,
1,
4,
14,
1,
4,
12,
1,
5,
7,
1,
5,
15,
1,
5,
16,
1,
5,
17,
1
] | -1,015.0384 | null |
PW91D
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | -968.72152 |
kJ/mol
|
MOPAC_4375/PM7_reference
|
Trimethyl phosphite
| 4,375 | 0 | 1 |
COP(OC)OC
|
3.1.0
|
COP(OC)OC
|
2024.03.5
|
COP(OC)OC
|
20240905
|
[
"SYMMETRY",
"PM7"
] |
Trimethyl phosphite
H=-168.3 HR=C&P1970 I=9. IR=LLNBS82
|
[
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16
] |
[
15,
8,
8,
8,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1
] |
[
"P",
"O",
"O",
"O",
"C",
"C",
"C",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H"
] |
[
1,
0,
0,
1.9156999588012695,
1.403499960899353,
0,
1.9156999588012695,
-0.70169997215271,
1.215399980545044,
1.9156999588012695,
-0.70169997215271,
-1.215399980545044,
1.2239999771118164,
2.674099922180176,
0,
1.2239999771118164,
-1.3371000289916992,
2.3159000873565674,
1.2239999771118164,
-1.3371000289916992,
-2.3159000873565674,
0.633400022983551,
2.7636001110076904,
-0.9229000210762024,
0.6177999973297119,
2.7551000118255615,
0.9133999943733215,
1.9632999897003174,
3.487600088119507,
0.010200000368058681,
0.6287000179290771,
-0.5837000012397766,
2.851099967956543,
0.6225000023841858,
-2.1723999977111816,
1.9300999641418457,
1.9632999897003174,
-1.7474000453948975,
3.0183000564575195,
0.6204000115394592,
-0.5857999920845032,
-2.8447999954223633,
1.9632999897003174,
-1.7379000186920166,
-3.0237998962402344,
0.6309000253677368,
-2.178999900817871,
-1.93149995803833
] |
[
1,
4,
1,
1,
2,
1,
1,
3,
1,
2,
5,
1,
3,
6,
1,
4,
7,
1,
5,
8,
1,
5,
10,
1,
5,
9,
1,
6,
12,
1,
6,
11,
1,
6,
13,
1,
7,
15,
1,
7,
14,
1,
7,
16,
1
] | -704.1672 | null |
C&P1970
|
kJ/mol
| 9 | null |
LLNBS82
|
eV
| null | null | null | null | null | null | null | -658.557416 |
kJ/mol
|
MOPAC_4376/PM7_reference
|
Trimethyl pyrazine
| 4,376 | 0 | 1 |
Cc1cnc(c(n1)C)C
|
3.1.0
|
Cc1cnc(C)c(C)n1
|
2024.03.5
|
CC1=NC(=C(C)N=C1)C
|
20240905
|
[
"PM7"
] |
Trimethyl pyrazine
H=17.8 HR=NIST
|
[
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
17,
18,
19
] |
[
6,
6,
7,
6,
6,
7,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] |
[
"C",
"C",
"N",
"C",
"C",
"N",
"C",
"C",
"C",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H"
] |
[
0,
0,
0,
1.4215999841690063,
0,
0,
2.1033999919891357,
0,
1.159999966621399,
1.4134000539779663,
0.0008999999845400453,
2.312299966812134,
0.0019000000320374966,
0.0015999999595806003,
2.3187999725341797,
-0.6851000189781189,
0.0005000000237487257,
1.1578999757766724,
-0.7914000153541565,
-0.00039999998989515007,
-1.2609000205993652,
2.211899995803833,
0.00019999999494757503,
-1.2616000175476074,
-0.7760000228881836,
0.004999999888241291,
3.5873000621795654,
2.000499963760376,
0.0010000000474974513,
3.234100103378296,
-0.5634999871253967,
-0.8816999793052673,
-1.8787000179290771,
-1.8774000406265259,
-0.015200000256299973,
-1.0613000392913818,
-0.5856999754905701,
0.8967999815940857,
-1.863800048828125,
1.9871000051498413,
-0.8824999928474426,
-1.878100037574768,
3.2978999614715576,
-0.011699999682605267,
-1.0613000392913818,
2.0048000812530518,
0.8960999846458435,
-1.8653000593185425,
-0.5288000106811523,
-0.8641999959945679,
4.214600086212158,
-0.5792999863624573,
0.9136000275611877,
4.176000118255615,
-1.863800048828125,
-0.028999999165534973,
3.4000000953674316
] |
[
1,
7,
1,
1,
2,
2,
1,
6,
1,
2,
8,
1,
2,
3,
1,
3,
4,
2,
4,
5,
1,
4,
10,
1,
5,
6,
2,
5,
9,
1,
7,
11,
1,
7,
13,
1,
7,
12,
1,
8,
14,
1,
8,
16,
1,
8,
15,
1,
9,
19,
1,
9,
18,
1,
9,
17,
1
] | 74.4752 | null |
NIST
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | 61.868808 |
kJ/mol
|
MOPAC_4377/PM7_reference
|
Trimethyl stibine
| 4,377 | 0 | 1 |
C[Sb](C)C
|
3.1.0
|
C[Sb](C)C
|
2024.03.5
|
C[Sb](C)C
|
20240905
|
[
"PM7"
] |
Trimethyl stibine
H=5.0 HR=PW91D D=1.0 DR=PW91D
|
[
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13
] |
[
51,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1
] |
[
"Sb",
"C",
"C",
"C",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H"
] |
[
0,
0,
0,
2.1735000610351562,
0,
0,
-0.22910000383853912,
0,
-2.161900043487549,
-0.22869999706745148,
-2.1465001106262207,
0.2581999897956848,
2.571899890899658,
-0.20200000703334808,
1.0123000144958496,
2.5978000164031982,
-0.7623000144958496,
-0.6782000064849854,
2.5725998878479004,
0.9819999933242798,
-0.3174999952316284,
0.4025000035762787,
-0.762499988079071,
-2.6528000831604004,
-1.2773000001907349,
-0.20430000126361847,
-2.450900077819824,
0.04280000180006027,
0.9807999730110168,
-2.595400094985962,
-1.2763999700546265,
-2.458199977874756,
0.08730000257492065,
0.40459999442100525,
-2.7255001068115234,
-0.43810001015663147,
0.04050000011920929,
-2.4586000442504883,
1.2847000360488892
] |
[
1,
3,
1,
1,
2,
1,
1,
4,
1,
2,
6,
1,
2,
7,
1,
2,
5,
1,
3,
8,
1,
3,
10,
1,
3,
9,
1,
4,
12,
1,
4,
11,
1,
4,
13,
1
] | 20.92 | null |
PW91D
|
kJ/mol
| null | null | null | null | null | null | null | null | 1 |
PW91D
|
D
| 21.455552 |
kJ/mol
|
MOPAC_4378/PM7_reference
|
Trimethylaluminum
| 4,378 | 0 | 1 |
C[Al](C)C
|
3.1.0
|
C[Al](C)C
|
2024.03.5
|
C[Al](C)C
|
20240905
|
[
"SYMMETRY",
"PM7"
] |
Trimethylaluminum
I=9.76 H=-20.9 HR=C&P1970 IR=BLPSW75
|
[
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13
] |
[
13,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1
] |
[
"Al",
"C",
"C",
"C",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H"
] |
[
1.1578999757766724,
0,
0,
1.2711000442504883,
2.023699998855591,
0,
1.2711000442504883,
-1.0118999481201172,
1.7525999546051025,
1.2711000442504883,
-1.0118999481201172,
-1.7525999546051025,
2.3682000637054443,
1.7244999408721924,
0,
0.9519000053405762,
2.5030999183654785,
-0.9093000292778015,
0.9519000053405762,
2.5030999183654785,
0.9093000292778015,
2.3682000637054443,
-0.8622999787330627,
1.493499994277954,
0.9519000053405762,
-0.4641000032424927,
2.6224000453948975,
0.9519000053405762,
-2.0390000343322754,
1.7130999565124512,
2.3682000637054443,
-0.8622999787330627,
-1.493499994277954,
0.9519000053405762,
-2.0390000343322754,
-1.7130999565124512,
0.9519000053405762,
-0.4641000032424927,
-2.6224000453948975
] |
[
1,
4,
1,
1,
2,
1,
1,
3,
1,
2,
6,
1,
2,
5,
1,
2,
7,
1,
3,
8,
1,
3,
10,
1,
3,
9,
1,
4,
13,
1,
4,
12,
1,
4,
11,
1
] | -87.4456 | null |
C&P1970
|
kJ/mol
| 9.76 | null |
BLPSW75
|
eV
| null | null | null | null | null | null | null | -41.224952 |
kJ/mol
|
MOPAC_4379/PM7_reference
|
Trimethylamine
| 4,379 | 0 | 1 |
CN(C)C
|
3.1.0
|
CN(C)C
|
2024.03.5
|
CN(C)C
|
20240905
|
[
"PM7"
] |
Trimethylamine
HR=C&P1970 I=8.54 IR=MT1973 DR=NLM1967 D=0.61 H=-5.67 S=68.62 CP=21.94
|
[
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13
] |
[
6,
7,
6,
1,
1,
1,
1,
1,
1,
6,
1,
1,
1
] |
[
"C",
"N",
"C",
"H",
"H",
"H",
"H",
"H",
"H",
"C",
"H",
"H",
"H"
] |
[
-0.0010999999940395355,
-0.006399999838322401,
0.00009999999747378752,
1.4775999784469604,
-0.011599999852478504,
0.009499999694526196,
2.003200054168701,
1.3703999519348145,
-0.0026000000070780516,
-0.45570001006126404,
0.4634999930858612,
-0.8834999799728394,
-0.3610999882221222,
-1.0470000505447388,
0.06639999896287918,
-0.3610999882221222,
0.5189999938011169,
0.8996999859809875,
1.6385999917984009,
1.8997999429702759,
0.8931000232696533,
3.1031999588012695,
1.3331999778747559,
0.06830000132322311,
1.7316999435424805,
1.9586000442504883,
-0.890500009059906,
2.0025999546051025,
-0.7731000185012817,
-1.1442999839782715,
1.7297999858856201,
-0.3644999861717224,
-2.127700090408325,
3.10260009765625,
-0.8105999827384949,
-1.0751999616622925,
1.6384999752044678,
-1.8118000030517578,
-1.083400011062622
] |
[
1,
4,
1,
1,
2,
1,
1,
5,
1,
1,
6,
1,
2,
10,
1,
2,
3,
1,
3,
9,
1,
3,
8,
1,
3,
7,
1,
10,
11,
1,
10,
13,
1,
10,
12,
1
] | -23.72328 | null |
C&P1970
|
kJ/mol
| 8.54 | null |
MT1973
|
eV
| 287.10608 |
J/mol/K
| 91.79696 |
J/mol/K
| 0.61 |
NLM1967
|
D
| -25.882224 |
kJ/mol
|
MOPAC_4380/PM7_reference
|
Trimethylarsine
| 4,380 | 0 | 1 |
C[As](C)C
|
3.1.0
|
C[As](C)C
|
2024.03.5
|
C[As](C)C
|
20240905
|
[
"PM7"
] |
Trimethylarsine
H=2.8 HR=C&P1970 I=8.65 IR=LLNBS82 D=1.10 DR=MCC1974
|
[
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13
] |
[
33,
6,
1,
1,
1,
6,
1,
1,
1,
6,
1,
1,
1
] |
[
"As",
"C",
"H",
"H",
"H",
"C",
"H",
"H",
"H",
"C",
"H",
"H",
"H"
] |
[
0,
0,
0,
1.9818999767303467,
0,
0,
2.369499921798706,
0,
1.0297000408172607,
2.4405999183654785,
-0.8562999963760376,
-0.5092999935150146,
2.371500015258789,
0.9036999940872192,
-0.4916999936103821,
-0.3734000027179718,
-1.8476999998092651,
0.6134999990463257,
0.13770000636577606,
-2.6321001052856445,
0.0421999990940094,
-0.07320000231266022,
-1.9771000146865845,
1.6639000177383423,
-1.4500000476837158,
-2.0662999153137207,
0.555400013923645,
-0.373199999332428,
-0.17409999668598175,
-1.9391000270843506,
0.16169999539852142,
-0.9919999837875366,
-2.4370999336242676,
-1.4453999996185303,
-0.3458999991416931,
-2.1152000427246094,
-0.10199999809265137,
0.7497000098228455,
-2.4714999198913574
] |
[
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,
10,
13,
1,
10,
11,
1,
10,
12,
1
] | 11.7152 | null |
C&P1970
|
kJ/mol
| 8.65 | null |
LLNBS82
|
eV
| null | null | null | null | 1.1 |
MCC1974
|
D
| 45.555392 |
kJ/mol
|
MOPAC_4381/PM7_reference
|
Trimethylbismuth
| 4,381 | 0 | 1 |
C[Bi](C)C
|
3.1.0
|
C[Bi](C)C
|
2024.03.5
|
C[Bi](C)C
|
20240905
|
[
"PM7"
] |
Trimethylbismuth
H=46.1 HR=C&P1970
|
[
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13
] |
[
83,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1
] |
[
"Bi",
"C",
"C",
"C",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H"
] |
[
0,
0,
0,
2.308300018310547,
0,
0,
-0.23399999737739563,
0,
-2.2964000701904297,
-0.2345000058412552,
2.2809998989105225,
0.2651999890804291,
2.6435000896453857,
-0.9815000295639038,
-0.3165999948978424,
2.677299976348877,
0.7573000192642212,
-0.6837999820709229,
2.6438000202178955,
0.2151000052690506,
1.0084999799728394,
0.357699990272522,
0.8007000088691711,
-2.72760009765625,
0.11079999804496765,
-0.9581999778747559,
-2.6691999435424805,
-1.283400058746338,
0.14790000021457672,
-2.5260000228881836,
0.3497999906539917,
2.8013999462127686,
-0.48649999499320984,
-1.2854000329971313,
2.524199962615967,
0.15389999747276306,
0.11879999935626984,
2.5429000854492188,
1.256500005722046
] |
[
1,
3,
1,
1,
2,
1,
1,
4,
1,
2,
6,
1,
2,
5,
1,
2,
7,
1,
3,
8,
1,
3,
9,
1,
3,
10,
1,
4,
11,
1,
4,
12,
1,
4,
13,
1
] | 192.8824 | null |
C&P1970
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | 183.422376 |
kJ/mol
|
MOPAC_4382/PM7_reference
|
Trimethylborane-Ammonia adduct
| 4,382 | 0 | 1 |
C[B]([NH3])(C)C
|
3.1.0
| null |
2024.03.5
|
B(C)(C)(C)[NH3]
|
20240905
|
[
"PM7"
] |
Trimethylborane-Ammonia adduct
H=-54.1 HR=HLKS1979
|
[
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
17
] |
[
5,
6,
1,
1,
1,
6,
1,
1,
1,
6,
1,
1,
1,
7,
1,
1,
1
] |
[
"B",
"C",
"H",
"H",
"H",
"C",
"H",
"H",
"H",
"C",
"H",
"H",
"H",
"N",
"H",
"H",
"H"
] |
[
0,
0,
0,
1.6531000137329102,
0,
0,
1.996500015258789,
0,
1.0357999801635742,
2.041300058364868,
-0.890999972820282,
-0.4867999851703644,
2.0409998893737793,
0.8902999758720398,
-0.48840001225471497,
-0.5778999924659729,
1.379699945449829,
0.7023000121116638,
-0.15639999508857727,
2.2627999782562256,
0.22869999706745148,
-1.6633000373840332,
1.4134000539779663,
0.6593999862670898,
-0.2766000032424927,
1.381600022315979,
1.7513999938964844,
-0.5827000141143799,
-1.3360999822616577,
0.7782999873161316,
-0.27090001106262207,
-1.2898000478744507,
1.8229999542236328,
-1.6691999435424805,
-1.3592000007629395,
0.7491000294685364,
-0.179299995303154,
-2.2464001178741455,
0.3418999910354614,
-0.5108000040054321,
-0.04270000010728836,
-1.5498000383377075,
-0.1598999947309494,
-0.8805999755859375,
-2.003499984741211,
-0.16699999570846558,
0.7742999792098999,
-2.0452001094818115,
-1.5256999731063843,
-0.04769999906420708,
-1.5779000520706177
] |
[
1,
14,
1,
1,
2,
1,
1,
6,
1,
1,
10,
1,
2,
5,
1,
2,
4,
1,
2,
3,
1,
6,
7,
1,
6,
8,
1,
6,
9,
1,
10,
13,
1,
10,
12,
1,
10,
11,
1,
14,
16,
1,
14,
15,
1,
14,
17,
1
] | -226.3544 | null |
HLKS1979
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | -222.54696 |
kJ/mol
|
MOPAC_4383/PM7_reference
|
Trimethylborane-Trimethylamine
| 4,383 | 0 | 1 |
C[N]([B](C)(C)C)(C)C
|
3.1.0
| null |
2024.03.5
|
B(C)(C)(C)[N](C)(C)C
|
20240905
|
[
"PM7"
] |
Trimethylborane-Trimethylamine
H=-52.6 HR=HLKS1979
|
[
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
] |
[
5,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
7,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1
] |
[
"B",
"C",
"C",
"C",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"N",
"C",
"C",
"C",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H"
] |
[
0,
0,
0,
1.6658999919891357,
0,
0,
-0.49380001425743103,
0,
-1.590499997138977,
-0.49129998683929443,
1.4436999559402466,
0.6700999736785889,
2.0025999546051025,
0.9394999742507935,
-0.4406999945640564,
2.0576999187469482,
-0.0640999972820282,
1.010699987411499,
2.0510001182556152,
-0.8173999786376953,
-0.6036999821662903,
-0.2551000118255615,
-0.9422000050544739,
-2.0748000144958496,
-1.5595999956130981,
0.19920000433921814,
-1.6627999544143677,
0.03959999978542328,
0.7978000044822693,
-2.109600067138672,
-0.02979999966919422,
1.594499945640564,
1.6420999765396118,
-0.16869999468326569,
2.2492001056671143,
0.008799999952316284,
-1.5728000402450562,
1.486299991607666,
0.7585999965667725,
-0.5989000201225281,
-1.2687000036239624,
0.8129000067710876,
-2.0896999835968018,
-1.3314000368118286,
0.6798999905586243,
-0.03400000184774399,
-2.5529000759124756,
0.2872999906539917,
-0.263700008392334,
-1.1755000352859497,
2.2695999145507812,
-2.5504000186920166,
-0.39089998602867126,
1.0326999425888062,
-2.3798999786376953,
-1.450600028038025,
-0.3797000050544739,
-2.5220999717712402,
-2.1647000312805176,
1.2529000043869019,
1.0642000436782837,
-2.572499990463257,
0.40860000252723694,
-0.4537000060081482,
-3.4305999279022217,
0.8004000186920166,
-0.23669999837875366,
-2.652400016784668,
-0.7944999933242798,
-0.626800000667572,
-2.046999931335449,
2.8341000080108643,
0.8295999765396118,
-1.0994000434875488,
2.411900043487549,
-0.7075999975204468,
-0.2653999924659729,
2.712399959564209
] |
[
1,
3,
1,
1,
2,
1,
1,
4,
1,
1,
14,
1,
2,
7,
1,
2,
5,
1,
2,
6,
1,
3,
10,
1,
3,
8,
1,
3,
9,
1,
4,
12,
1,
4,
13,
1,
4,
11,
1,
14,
16,
1,
14,
15,
1,
14,
17,
1,
15,
19,
1,
15,
18,
1,
15,
20,
1,
16,
23,
1,
16,
21,
1,
16,
22,
1,
17,
25,
1,
17,
26,
1,
17,
24,
1
] | -220.0784 | null |
HLKS1979
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | -234.923232 |
kJ/mol
|
MOPAC_4384/PM7_reference
|
Trimethylborane-Trimethylphosphine
| 4,384 | 0 | 1 |
C[P]([B](C)(C)C)(C)C
|
3.1.0
| null |
2024.03.5
|
B(C)(C)(C)[P](C)(C)C
|
20240905
|
[
"PM7"
] |
Trimethylborane-Trimethylphosphine
H=-68.3 HR=WEPS1982
|
[
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
] |
[
5,
6,
1,
1,
1,
6,
1,
1,
1,
6,
1,
1,
1,
15,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1
] |
[
"B",
"C",
"H",
"H",
"H",
"C",
"H",
"H",
"H",
"C",
"H",
"H",
"H",
"P",
"C",
"C",
"C",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H"
] |
[
0,
0,
0,
1.6792000532150269,
0,
0,
2.0820000171661377,
0,
1.0111000537872314,
1.9889999628067017,
-0.9258000254631042,
-0.48829999566078186,
2.0894999504089355,
0.8342000246047974,
-0.5651999711990356,
-0.46860000491142273,
-1.3904999494552612,
0.8169999718666077,
-0.10869999974966049,
-1.3969000577926636,
1.8442000150680542,
-1.5471999645233154,
-1.5321999788284302,
0.7997000217437744,
-0.007199999876320362,
-2.228100061416626,
0.2906000018119812,
-0.47119998931884766,
-0.21080000698566437,
-1.5978000164031982,
-0.0203000009059906,
-1.1461999416351318,
-1.9337999820709229,
-1.5509999990463257,
-0.29989999532699585,
-1.6990000009536743,
-0.10300000011920929,
0.5914000272750854,
-2.2348999977111816,
-0.7871000170707703,
1.705399990081787,
0.832099974155426,
-2.6126999855041504,
1.635699987411499,
0.8194000124931335,
-0.22619999945163727,
1.8896000385284424,
2.560699939727783,
-0.25679999589920044,
3.177999973297119,
-0.10949999839067459,
-2.983599901199341,
0.7389000058174133,
1.3838000297546387,
-3.103300094604492,
2.5341999530792236,
1.2568000555038452,
-3.001800060272217,
1.5132999420166016,
-0.226500004529953,
0.8945000171661377,
1.9257999658584595,
2.617000102996826,
-0.6169999837875366,
2.7999000549316406,
3.069200038909912,
-0.5285999774932861,
1.0015000104904175,
3.1774001121520996,
-0.574400007724762,
3.1029999256134033,
-1.1837999820709229,
-0.6524999737739563,
4.138700008392334,
0.2906999886035919,
0.8629000186920166,
3.257499933242798,
-0.133200004696846
] |
[
1,
10,
1,
1,
2,
1,
1,
6,
1,
1,
14,
1,
2,
5,
1,
2,
4,
1,
2,
3,
1,
6,
9,
1,
6,
8,
1,
6,
7,
1,
10,
13,
1,
10,
11,
1,
10,
12,
1,
14,
17,
1,
14,
15,
1,
14,
16,
1,
15,
20,
1,
15,
19,
1,
15,
18,
1,
16,
21,
1,
16,
22,
1,
16,
23,
1,
17,
24,
1,
17,
26,
1,
17,
25,
1
] | -285.7672 | null |
WEPS1982
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | -278.687872 |
kJ/mol
|
MOPAC_4385/PM7_reference
|
Trimethylborane
| 4,385 | 0 | 1 |
CB(C)C
|
3.1.0
|
CB(C)C
|
2024.03.5
|
B(C)(C)C
|
20240905
|
[
"PM7"
] |
Trimethylborane
H=-29.3 HR=HLKS1979 S=75.93 CP=21.15
|
[
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13
] |
[
5,
6,
1,
1,
1,
6,
1,
1,
1,
6,
1,
1,
1
] |
[
"B",
"C",
"H",
"H",
"H",
"C",
"H",
"H",
"H",
"C",
"H",
"H",
"H"
] |
[
0,
0,
0,
1.590999960899353,
0,
0,
1.9594999551773071,
0,
1.031599998474121,
1.9566999673843384,
-0.9140999913215637,
-0.48080000281333923,
2.017199993133545,
0.8590999841690063,
-0.5205000042915344,
-0.7953000068664551,
1.1676000356674194,
-0.7318000197410583,
-0.5145000219345093,
2.132699966430664,
-0.2962000072002411,
-0.5188000202178955,
1.1913000345230103,
-1.791599988937378,
-1.8783999681472778,
1.05649995803833,
-0.6589000225067139,
-0.7960000038146973,
-1.1678999662399292,
0.7307999730110168,
-0.13950000703334808,
-1.9079999923706055,
1.1913000345230103,
-1.4394999742507935,
-0.7421000003814697,
1.5083999633789062,
-1.44350004196167,
-1.6782000064849854,
0.009499999694526196
] |
[
1,
6,
1,
1,
2,
1,
1,
10,
1,
2,
5,
1,
2,
4,
1,
2,
3,
1,
6,
8,
1,
6,
9,
1,
6,
7,
1,
10,
13,
1,
10,
11,
1,
10,
12,
1
] | -122.5912 | null |
HLKS1979
|
kJ/mol
| null | null | null | null | 317.69112 |
J/mol/K
| 88.4916 |
J/mol/K
| null | null | null | -99.959944 |
kJ/mol
|
MOPAC_4386/PM7_reference
|
Trimethylbromogermane
| 4,386 | 0 | 1 |
C[Ge](Br)(C)C
|
3.1.0
|
C[Ge](C)(C)Br
|
2024.03.5
|
C[Ge](C)(C)Br
|
20240905
|
[
"SYMMETRY",
"PM7"
] |
Trimethylbromogermane
H=-53.1 I=10.0 D=2.84 HR=BLPP1972 IR=DG1981 DR=MCC1974
|
[
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14
] |
[
35,
32,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1
] |
[
"Br",
"Ge",
"C",
"C",
"C",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H"
] |
[
0,
0,
0,
2.382200002670288,
0,
0,
2.8785998821258545,
1.858199954032898,
0,
2.8785998821258545,
-0.9282000064849854,
1.6096999645233154,
2.8785998821258545,
-0.928600013256073,
-1.6095000505447388,
3.9656999111175537,
1.9407999515533447,
0.027400000020861626,
2.5016000270843506,
2.3445000648498535,
-0.9003000259399414,
2.4565999507904053,
2.3559000492095947,
0.8737000226974487,
3.9656999111175537,
-0.9473000168800354,
1.6938999891281128,
2.458199977874756,
-0.41769999265670776,
2.476799964904785,
2.5000998973846436,
-1.950600028038025,
1.5836999416351318,
3.9660000801086426,
-0.958299994468689,
-1.687399983406067,
2.490000009536743,
-1.9472999572753906,
-1.5889999866485596,
2.4684998989105225,
-0.41130000352859497,
-2.4774999618530273
] |
[
1,
2,
1,
2,
5,
1,
2,
3,
1,
2,
4,
1,
3,
7,
1,
3,
6,
1,
3,
8,
1,
4,
11,
1,
4,
9,
1,
4,
10,
1,
5,
14,
1,
5,
12,
1,
5,
13,
1
] | -222.1704 | null |
BLPP1972
|
kJ/mol
| 10 | null |
DG1981
|
eV
| null | null | null | null | 2.84 |
MCC1974
|
D
| -160.732544 |
kJ/mol
|
MOPAC_4387/PM7_reference
|
Trimethylbromosilane
| 4,387 | 0 | 1 |
C[Si](Br)(C)C
|
3.1.0
|
C[Si](C)(C)Br
|
2024.03.5
|
C[Si](C)(C)Br
|
20240905
|
[
"SYMMETRY",
"PM7"
] |
Trimethylbromosilane
H=-70.0 HR=C&P1970
|
[
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14
] |
[
35,
14,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1
] |
[
"Br",
"Si",
"C",
"C",
"C",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H"
] |
[
0,
0,
0,
2.2093000411987305,
0,
0,
2.811199903488159,
1.760599970817566,
0,
2.811199903488159,
-0.8809999823570251,
1.524399995803833,
2.811199903488159,
-0.880299985408783,
-1.5247000455856323,
3.916599988937378,
1.8097000122070312,
0.0017000000225380063,
2.4616000652313232,
2.3129000663757324,
-0.892799973487854,
2.4581000804901123,
2.316999912261963,
0.8888999819755554,
3.916599988937378,
-0.9039000272750854,
1.567199945449829,
2.4591000080108643,
-0.3880000114440918,
2.450200080871582,
2.4618000984191895,
-1.930299997329712,
1.5583000183105469,
3.916599988937378,
-0.9049000144004822,
-1.5670000314712524,
2.460200071334839,
-1.9291000366210938,
-1.5576000213623047,
2.459700107574463,
-0.3878999948501587,
-2.4511001110076904
] |
[
1,
2,
1,
2,
5,
1,
2,
3,
1,
2,
4,
1,
3,
7,
1,
3,
6,
1,
3,
8,
1,
4,
11,
1,
4,
9,
1,
4,
10,
1,
5,
14,
1,
5,
12,
1,
5,
13,
1
] | -292.88 | null |
C&P1970
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | -273.169176 |
kJ/mol
|
MOPAC_4388/PM7_reference
|
Trimethylchlorogermane
| 4,388 | 0 | 1 |
C[Ge](Cl)(C)C
|
3.1.0
|
C[Ge](C)(C)Cl
|
2024.03.5
|
C[Ge](C)(C)Cl
|
20240905
|
[
"SYMMETRY",
"PM7"
] |
Trimethylchlorogermane
H=-63.8 I=10.5 D=2.78 HR=BLPP1972 IR=DG1981 DR=MCC1974
|
[
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14
] |
[
17,
32,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1
] |
[
"Cl",
"Ge",
"C",
"C",
"C",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H"
] |
[
0,
0,
0,
2.185699939727783,
0,
0,
2.6494998931884766,
1.8639999628067017,
0,
2.6494998931884766,
-0.9311000108718872,
1.614799976348877,
2.6494998931884766,
-0.9316999912261963,
-1.614400029182434,
3.7325000762939453,
1.9754999876022339,
0.06430000066757202,
2.2880001068115234,
2.3292999267578125,
-0.9178000092506409,
2.1816999912261963,
2.3552000522613525,
0.8539999723434448,
3.733099937438965,
-0.9409999847412109,
1.7374999523162842,
2.191200017929077,
-0.42809998989105225,
2.4670000076293945,
2.27810001373291,
-1.955399990081787,
1.566499948501587,
3.7339999675750732,
-0.9585999846458435,
-1.7267999649047852,
2.261399984359741,
-1.9500000476837158,
-1.5721999406814575,
2.207200050354004,
-0.4194999933242798,
-2.4697000980377197
] |
[
1,
2,
1,
2,
5,
1,
2,
3,
1,
2,
4,
1,
3,
7,
1,
3,
6,
1,
3,
8,
1,
4,
11,
1,
4,
9,
1,
4,
10,
1,
5,
14,
1,
5,
12,
1,
5,
13,
1
] | -266.9392 | null |
BLPP1972
|
kJ/mol
| 10.5 | null |
DG1981
|
eV
| null | null | null | null | 2.78 |
MCC1974
|
D
| -221.111848 |
kJ/mol
|
MOPAC_4389/PM7_reference
|
Trimethylene oxide
| 4,389 | 0 | 1 |
C1CCO1
|
3.1.0
|
C1COC1
|
2024.03.5
|
C1COC1
|
20240905
|
[
"PM7"
] |
Trimethylene oxide
HR=C&P1970 H=-19.25
|
[
1,
2,
3,
4,
5,
6,
7,
8,
9,
10
] |
[
6,
6,
6,
8,
1,
1,
1,
1,
1,
1
] |
[
"C",
"C",
"C",
"O",
"H",
"H",
"H",
"H",
"H",
"H"
] |
[
0,
0,
0,
2.0922000408172607,
0,
0,
1.0461000204086304,
0,
-1.1412999629974365,
1.0467000007629395,
0.00039999998989515007,
1.0118999481201172,
-0.6033999919891357,
0.90420001745224,
0.10589999705553055,
-0.6028000116348267,
-0.9046000242233276,
0.10610000044107437,
2.6963999271392822,
0.9041000008583069,
0.10369999706745148,
2.6958000659942627,
-0.9045000076293945,
0.10400000214576721,
1.044800043106079,
-0.8848000168800354,
-1.7795000076293945,
1.044800043106079,
0.8845999836921692,
-1.7798000574111938
] |
[
1,
3,
1,
1,
5,
1,
1,
6,
1,
1,
4,
1,
2,
3,
1,
2,
7,
1,
2,
8,
1,
2,
4,
1,
3,
10,
1,
3,
9,
1
] | -80.542 | null |
C&P1970
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | -106.164816 |
kJ/mol
|
MOPAC_4390/PM7_reference
|
Trimethylgermane
| 4,390 | 0 | 1 |
C[GeH](C)C
|
3.1.0
|
C[GeH](C)C
|
2024.03.5
|
C[GeH](C)C
|
20240905
|
[
"SYMMETRY",
"PM7"
] |
Trimethylgermane
D=0.668 DR=MCC1974
|
[
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14
] |
[
1,
32,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1
] |
[
"H",
"Ge",
"C",
"C",
"C",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H"
] |
[
0,
0,
0,
1.5175000429153442,
0,
0,
2.1624999046325684,
1.8341000080108643,
0,
2.1624999046325684,
-0.9168999791145325,
1.5884000062942505,
2.1624999046325684,
-0.9165999889373779,
-1.5886000394821167,
3.249799966812134,
1.8346999883651733,
0.0284000001847744,
1.8294999599456787,
2.342099905014038,
-0.902400016784668,
1.7828999757766724,
2.360100030899048,
0.873199999332428,
3.25,
-0.9003000259399414,
1.5985000133514404,
1.7900999784469604,
-0.41659998893737793,
2.4797000885009766,
1.8221999406814575,
-1.9500999450683594,
1.583899974822998,
3.2500998973846436,
-0.9063000082969666,
-1.5949000120162964,
1.8162000179290771,
-1.9478000402450562,
-1.5882999897003174,
1.7963000535964966,
-0.4115999937057495,
-2.47979998588562
] |
[
1,
2,
1,
2,
5,
1,
2,
3,
1,
2,
4,
1,
3,
7,
1,
3,
6,
1,
3,
8,
1,
4,
11,
1,
4,
9,
1,
4,
10,
1,
5,
14,
1,
5,
12,
1,
5,
13,
1
] | null | null | null | null | null | null | null | null | null | null | null | null | 0.668 |
MCC1974
|
D
| -60.684736 |
kJ/mol
|
MOPAC_4391/PM7_reference
|
Trimethylgermanium, cation
| 4,391 | 1 | 1 |
C[Ge]([CH3+])C
|
3.1.0
|
C[GeH](C)C
|
2024.03.5
|
C[Ge](C)C
|
20240905
|
[
"CHARGE=1",
"PM7"
] |
Trimethylgermanium, cation
H=165.0 HR=BLPP1972
|
[
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13
] |
[
6,
32,
6,
1,
6,
1,
1,
1,
1,
1,
1,
1,
1
] |
[
"C",
"Ge",
"C",
"H",
"C",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H"
] |
[
0,
0,
0,
1.8842999935150146,
0,
0,
2.8236000537872314,
0,
1.6334999799728394,
3.7960000038146973,
-0.5026000142097473,
1.5371999740600586,
2.8310999870300293,
0.0032999999821186066,
-1.6289000511169434,
2.246299982070923,
-0.48820000886917114,
2.4305999279022217,
3.0176000595092773,
1.0394999980926514,
1.9519000053405762,
-0.4092999994754791,
-0.1395999938249588,
-1.0083999633789062,
-0.3781999945640564,
0.9573000073432922,
0.39739999175071716,
-0.3896999955177307,
-0.7964000105857849,
0.6531000137329102,
2.2430999279022217,
0.45969998836517334,
-2.4365999698638916,
3.06030011177063,
-1.0348999500274658,
-1.9282000064849854,
3.786600112915039,
0.5383999943733215,
-1.5360000133514404
] |
[
1,
8,
1,
1,
2,
1,
1,
9,
1,
1,
10,
1,
2,
5,
1,
2,
3,
1,
3,
4,
1,
3,
7,
1,
3,
6,
1,
5,
11,
1,
5,
12,
1,
5,
13,
1
] | 690.36 | null |
BLPP1972
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | 726.522312 |
kJ/mol
|
MOPAC_4392/PM7_reference
|
Trimethylgermanium
| 4,392 | 0 | 2 |
C[Ge](C)C
|
3.1.0
|
C[GeH](C)C
|
2024.03.5
|
C[Ge](C)C
|
20240905
|
[
"PM7"
] |
Trimethylgermanium
H=2.2 HR=BLPP1972
|
[
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13
] |
[
6,
32,
6,
1,
6,
1,
1,
1,
1,
1,
1,
1,
1
] |
[
"C",
"Ge",
"C",
"H",
"C",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H"
] |
[
0,
0,
0,
1.8849999904632568,
0,
0,
2.830199956893921,
0,
1.6308000087738037,
3.7439000606536865,
0.5900999903678894,
1.5353000164031982,
2.8206000328063965,
-0.10480000078678131,
-1.6331000328063965,
3.0952999591827393,
-1.0262999534606934,
1.8991999626159668,
2.2142999172210693,
0.42579999566078186,
2.4249000549316406,
-0.36500000953674316,
-1.0307999849319458,
0.014299999922513962,
-0.3763999938964844,
0.4957999885082245,
-0.8967999815940857,
-0.3781999945640564,
0.5210000276565552,
0.8812999725341797,
2.703200101852417,
0.830299973487854,
-2.187000036239624,
2.422300100326538,
-0.9239000082015991,
-2.2363998889923096,
3.8822999000549316,
-0.27889999747276306,
-1.451300024986267
] |
[
1,
9,
1,
1,
2,
1,
1,
8,
1,
1,
10,
1,
2,
5,
1,
2,
3,
1,
3,
4,
1,
3,
6,
1,
3,
7,
1,
5,
12,
1,
5,
11,
1,
5,
13,
1
] | 9.2048 | null |
BLPP1972
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | -23.204464 |
kJ/mol
|
MOPAC_4393/PM7_reference
|
Trimethyllead chloride
| 4,393 | 0 | 1 |
C[Pb](Cl)(C)C
|
3.1.0
|
C[Pb](C)(C)Cl
|
2024.03.5
|
C[Pb](C)(C)Cl
|
20240905
|
[
"SYMMETRY",
"PM7"
] |
Trimethyllead chloride
D=4.5 DR=MCC1963 H=-1.9 HR=PW91D
|
[
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14
] |
[
17,
82,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1
] |
[
"Cl",
"Pb",
"C",
"C",
"C",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H"
] |
[
0,
0,
0,
2.3759000301361084,
0,
0,
2.7272000312805176,
2.074700117111206,
0,
2.7272000312805176,
-1.0394999980926514,
1.7955000400543213,
2.7272000312805176,
-1.038100004196167,
-1.7963000535964966,
3.8011999130249023,
2.2523999214172363,
0.011500000022351742,
2.27810001373291,
2.5000998973846436,
-0.895799994468689,
2.258500099182129,
2.5041000843048096,
0.8838000297546387,
3.8011999130249023,
-1.1303999423980713,
1.9479999542236328,
2.2690999507904053,
-0.4853000044822693,
2.6129000186920166,
2.2667999267578125,
-2.0227999687194824,
1.7166999578475952,
3.8011999130249023,
-1.1195000410079956,
-1.9543999433517456,
2.2760000228881836,
-2.025599956512451,
-1.71589994430542,
2.260499954223633,
-0.4875999987125397,
-2.6113998889923096
] |
[
1,
2,
1,
2,
5,
1,
2,
3,
1,
2,
4,
1,
3,
7,
1,
3,
6,
1,
3,
8,
1,
4,
11,
1,
4,
9,
1,
4,
10,
1,
5,
14,
1,
5,
12,
1,
5,
13,
1
] | -7.9496 | null |
PW91D
|
kJ/mol
| null | null | null | null | null | null | null | null | 4.5 |
MCC1963
|
D
| 76.1488 |
kJ/mol
|
MOPAC_4394/PM7_reference
|
Trimethyllead, cation
| 4,394 | 1 | 1 |
C[Pb]([CH3+])C
|
3.1.0
|
C[PbH](C)C
|
2024.03.5
|
C[Pb](C)C
|
20240905
|
[
"CHARGE=1",
"PM7"
] |
Trimethyllead, cation
H=200.07 HR=LPSS1971
|
[
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13
] |
[
6,
82,
6,
1,
6,
1,
1,
1,
1,
1,
1,
1,
1
] |
[
"C",
"Pb",
"C",
"H",
"C",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H"
] |
[
0,
0,
0,
2.0680999755859375,
0,
0,
3.1022000312805176,
0,
1.7910000085830688,
4.0960001945495605,
0.4462999999523163,
1.6663999557495117,
3.1012001037597656,
-0.0010000000474974513,
-1.791599988937378,
3.2297000885009766,
-1.0312999486923218,
2.148099899291992,
2.5513999462127686,
0.5619000196456909,
2.5550999641418457,
-0.3865000009536743,
-0.5759999752044678,
-0.8496999740600586,
-0.3725999891757965,
1.0300999879837036,
-0.08590000122785568,
-0.38929998874664307,
-0.43130001425743103,
0.9300000071525574,
2.4718000888824463,
0.3801000118255615,
-2.6045000553131104,
3.410599946975708,
-1.0247000455856323,
-2.043299913406372,
4.002500057220459,
0.6197999715805054,
-1.7173999547958374
] |
[
1,
8,
1,
1,
9,
1,
1,
2,
1,
1,
10,
1,
2,
5,
1,
2,
3,
1,
3,
4,
1,
3,
6,
1,
3,
7,
1,
5,
11,
1,
5,
12,
1,
5,
13,
1
] | 837.09288 | null |
LPSS1971
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | 790.253 |
kJ/mol
|
MOPAC_4395/PM7_reference
|
Trimethyllead
| 4,395 | 0 | 2 |
C[Pb](C)C
|
3.1.0
|
C[PbH](C)C
|
2024.03.5
|
C[Pb](C)C
|
20240905
|
[
"PM7"
] |
Trimethyllead
H=46.66 HR=LPSS1971
|
[
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13
] |
[
82,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1
] |
[
"Pb",
"C",
"C",
"C",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H"
] |
[
0,
0,
0,
2.0720999240875244,
0,
0,
-1.0374000072479248,
0,
-1.7955000400543213,
-1.0347000360488892,
-0.06080000102519989,
1.7961000204086304,
2.428999900817871,
-0.004100000020116568,
1.028499960899353,
2.4235999584198,
-0.890999972820282,
-0.5199999809265137,
2.4272000789642334,
0.892300009727478,
-0.5144000053405762,
-0.7652000188827515,
-0.8924000263214111,
-2.3580000400543213,
-2.1057000160217285,
0.00019999999494757503,
-1.586300015449524,
-0.7670000195503235,
0.891700029373169,
-2.359800100326538,
-2.103300094604492,
-0.05869999900460243,
1.5887999534606934,
-0.7588000297546387,
-0.9708999991416931,
2.3280999660491943,
-0.7669000029563904,
0.8126000165939331,
2.3891000747680664
] |
[
1,
3,
1,
1,
2,
1,
1,
4,
1,
2,
6,
1,
2,
7,
1,
2,
5,
1,
3,
10,
1,
3,
8,
1,
3,
9,
1,
4,
11,
1,
4,
12,
1,
4,
13,
1
] | 195.22544 | null |
LPSS1971
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | 150.569608 |
kJ/mol
|
MOPAC_4396/PM7_reference
|
Trimethylphosphine oxide
| 4,396 | 0 | 1 |
CP(=O)(C)C
|
3.1.0
|
C[P+2](C)(C)=O
|
2024.03.5
|
CP(=O)(C)C
|
20240905
|
[
"PM7"
] |
Trimethylphosphine oxide
H=-102.2 HR=C&P1970
|
[
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14
] |
[
6,
15,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1
] |
[
"C",
"P",
"C",
"C",
"O",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H"
] |
[
0,
0,
0,
1.8447999954223633,
0,
0,
2.3522000312805176,
0,
1.773900032043457,
2.350800037384033,
1.6426000595092773,
-0.6717000007629395,
2.422100067138672,
-1.139799952507019,
-0.7663000226020813,
-0.43639999628067017,
0.8287000060081482,
0.5946000218391418,
-0.3903000056743622,
0.07890000194311142,
-1.0425000190734863,
-0.38960000872612,
-0.9623000025749207,
0.4099999964237213,
1.9567999839782715,
0.8661999702453613,
2.342600107192993,
2.005500078201294,
-0.9330000281333923,
2.2785000801086426,
3.4651999473571777,
0.009499999694526196,
1.8590999841690063,
3.46370005607605,
1.7239999771118164,
-0.6995999813079834,
2.0000998973846436,
1.7573000192642212,
-1.7249000072479248,
1.958400011062622,
2.4965999126434326,
-0.08309999853372574
] |
[
1,
7,
1,
1,
2,
1,
1,
8,
1,
1,
6,
1,
2,
5,
2,
2,
4,
1,
2,
3,
1,
3,
11,
1,
3,
10,
1,
3,
9,
1,
4,
13,
1,
4,
12,
1,
4,
14,
1
] | -427.6048 | null |
C&P1970
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | -364.69836 |
kJ/mol
|
MOPAC_4397/PM7_reference
|
Trimethylphosphine-Boron trifluoride
| 4,397 | 0 | 1 |
F[B]([P](C)(C)C)(F)F
|
3.1.0
| null |
2024.03.5
|
B(F)(F)(F)[P](C)(C)C
|
20240905
|
[
"PM7"
] |
Trimethylphosphine-Boron trifluoride
H=-312.6 HR=WEPS1982
|
[
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
17
] |
[
15,
6,
1,
1,
1,
6,
1,
1,
1,
6,
1,
1,
1,
5,
9,
9,
9
] |
[
"P",
"C",
"H",
"H",
"H",
"C",
"H",
"H",
"H",
"C",
"H",
"H",
"H",
"B",
"F",
"F",
"F"
] |
[
0,
0,
0,
1.8128999471664429,
0,
0,
2.2753000259399414,
0,
1.0144000053405762,
2.2232000827789307,
-0.8899000287055969,
-0.5533999800682068,
2.221100091934204,
0.8960999846458435,
-0.5465999841690063,
-0.6234999895095825,
1.457800030708313,
0.8808000087738037,
-0.30399999022483826,
2.410099983215332,
0.37229999899864197,
-1.7486000061035156,
1.4895000457763672,
0.8734999895095825,
-0.30070000886917114,
1.5295000076293945,
1.9450000524520874,
-0.6226000189781189,
-1.5148999691009521,
0.7796000242233276,
-0.2921999990940094,
-1.6632000207901,
1.8335000276565552,
-1.7474000453948975,
-1.544600009918213,
0.7760999798774719,
-0.30559998750686646,
-2.4289000034332275,
0.20340000092983246,
-0.7064999938011169,
0.06949999928474426,
-2.0473999977111816,
-0.19689999520778656,
-1.0374000072479248,
-2.646699905395508,
-2.0617001056671143,
0.05270000174641609,
-1.9600000381469727,
-0.22010000050067902,
1.2271000146865845,
-2.563999891281128
] |
[
1,
14,
1,
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,
10,
13,
1,
10,
12,
1,
10,
11,
1,
14,
15,
1,
14,
17,
1,
14,
16,
1
] | -1,307.9184 | null |
WEPS1982
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | -1,296.39148 |
kJ/mol
|
MOPAC_4398/PM7_reference
|
Trimethylphosphine-N-ethylimine
| 4,398 | 0 | 1 |
CC[N][P](C)(C)C
|
3.1.0
|
CC[N-][P+](C)(C)C
|
2024.03.5
|
CC[N][P](C)(C)C
|
20240905
|
[
"PM7"
] |
Trimethylphosphine-N-ethylimine
H=-21.1 HR=C&P1970
|
[
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
17,
18,
19,
20,
21
] |
[
15,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
7,
6,
6,
1,
1,
1,
1,
1
] |
[
"P",
"C",
"C",
"C",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"N",
"C",
"C",
"H",
"H",
"H",
"H",
"H"
] |
[
0,
0,
0,
1.8633999824523926,
0,
0,
-0.4074999988079071,
0,
-1.8181999921798706,
-0.5274999737739563,
-1.6347999572753906,
0.64410001039505,
2.2481000423431396,
-0.09610000252723694,
1.041200041770935,
2.255500078201294,
0.9609000086784363,
-0.4016999900341034,
2.2964000701904297,
-0.8241999745368958,
-0.600600004196167,
-1.5130000114440918,
0.0071000000461936,
-1.9605000019073486,
-0.000699999975040555,
-0.8808000087738037,
-2.353100061416626,
-0.013700000010430813,
0.9156000018119812,
-2.3120999336242676,
-0.2628999948501587,
-1.732300043106079,
1.7278000116348267,
-0.07150000333786011,
-2.484499931335449,
0.09279999881982803,
-1.641700029373169,
-1.7336000204086304,
0.5903000235557556,
-0.7541000247001648,
1.031599998474121,
0.95169997215271,
-0.6521000266075134,
2.4969000816345215,
0.907800018787384,
-1.3949999809265137,
3.2004001140594482,
-0.25189998745918274,
0.3799000084400177,
2.9093000888824463,
0.9781000018119812,
-1.1598999500274658,
2.7822999954223633,
1.8717999458312988,
-1.5293999910354614,
4.262899875640869,
-0.03310000151395798,
-2.388200044631958,
2.75819993019104,
-0.3926999866962433,
-0.8547999858856201,
3.119499921798706,
-1.197100043296814
] |
[
1,
3,
1,
1,
2,
1,
1,
4,
1,
1,
14,
1,
2,
7,
1,
2,
6,
1,
2,
5,
1,
3,
9,
1,
3,
10,
1,
3,
8,
1,
4,
12,
1,
4,
13,
1,
4,
11,
1,
14,
15,
1,
15,
16,
1,
15,
17,
1,
15,
18,
1,
16,
21,
1,
16,
20,
1,
16,
19,
1
] | -88.2824 | null |
C&P1970
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | -95.12324 |
kJ/mol
|
MOPAC_4399/PM7_reference
|
Trimethylphosphine
| 4,399 | 0 | 1 |
CP(C)C
|
3.1.0
|
CP(C)C
|
2024.03.5
|
CP(C)C
|
20240905
|
[
"PM7"
] |
Trimethylphosphine
H=-22.5 HR=C&P1970 D=1.19 I=8.60 DR=MCC1963 IR=RDSH1977
|
[
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13
] |
[
6,
15,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1
] |
[
"C",
"P",
"C",
"C",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H"
] |
[
0,
0,
0,
1.8813999891281128,
0,
0,
2.3694000244140625,
0,
1.8171000480651855,
2.3689000606536865,
1.702299952507019,
-0.6370000243186951,
-0.4555000066757202,
0.7935000061988831,
0.6274999976158142,
-0.39640000462532043,
0.1290999948978424,
-1.0354000329971313,
-0.3953999876976013,
-0.9781000018119812,
0.36570000648498535,
1.8798999786376953,
0.7912999987602234,
2.421299934387207,
2.1203999519348145,
-0.9794999957084656,
2.2922000885009766,
3.4716999530792236,
0.13089999556541443,
1.9326000213623047,
3.4707999229431152,
1.857699990272522,
-0.5521000027656555,
2.12280011177063,
1.802899956703186,
-1.721500039100647,
1.8769999742507935,
2.545300006866455,
-0.10949999839067459
] |
[
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,
4,
12,
1,
4,
11,
1,
4,
13,
1
] | -94.14 | null |
C&P1970
|
kJ/mol
| 8.6 | null |
RDSH1977
|
eV
| null | null | null | null | 1.19 |
MCC1963
|
D
| -97.662928 |
kJ/mol
|
MOPAC_4400/PM7_reference
|
Trimethylsilane
| 4,400 | 0 | 1 |
C[SiH](C)C
|
3.1.0
|
C[SiH](C)C
|
2024.03.5
|
C[SiH](C)C
|
20240905
|
[
"SYMMETRY",
"PM7"
] |
Trimethylsilane
D=0.525 DR=NLM1967 H=-37.4 HR=CATCH I=10.70 IR=LLNBS82 S=79.11 CP=28.18
|
[
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14
] |
[
1,
14,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1
] |
[
"H",
"Si",
"C",
"C",
"C",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H"
] |
[
0,
0,
0,
1.4566999673843384,
0,
0,
2.060800075531006,
1.7640000581741333,
0,
2.060800075531006,
-0.8823000192642212,
1.527500033378601,
2.060800075531006,
-0.8822000026702881,
-1.527500033378601,
3.164799928665161,
1.806399941444397,
0.0034000000450760126,
1.7145999670028687,
2.3189001083374023,
-0.8902999758720398,
1.7089999914169312,
2.3213000297546387,
0.8866000175476074,
3.164799928665161,
-0.9024999737739563,
1.5648000240325928,
1.710800051689148,
-0.3919000029563904,
2.4535000324249268,
1.7128000259399414,
-1.9300999641418457,
1.5638999938964844,
3.164799928665161,
-0.9018999934196472,
-1.5651999711990356,
1.7134000062942505,
-1.930299997329712,
-1.5631999969482422,
1.7102999687194824,
-0.3926999866962433,
-2.4537999629974365
] |
[
1,
2,
1,
2,
5,
1,
2,
3,
1,
2,
4,
1,
3,
7,
1,
3,
6,
1,
3,
8,
1,
4,
11,
1,
4,
9,
1,
4,
10,
1,
5,
14,
1,
5,
12,
1,
5,
13,
1
] | -156.4816 | null |
CATCH
|
kJ/mol
| 10.7 | null |
LLNBS82
|
eV
| 330.99624 |
J/mol/K
| 117.90512 |
J/mol/K
| 0.525 |
NLM1967
|
D
| -152.418936 |
kJ/mol
|
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