Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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index | Species | CAS number | Name | Relative experimental enthalpy (kJ mol-1) | sketch |
---|---|---|---|---|---|
a | C3H6S3 | 291214 | 1,3,5-Trithiane | ||
b | C3H6S3 | 2314489 | Carbonotrithioic acid, dimethyl ester |
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | aug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 0.0 a 107.4 b |
0.0 a -0.3 b |
0.0 a -9.7 b |
0.0 a -12.7 b |
0.0 a -8.0 b |
0.0 a -8.6 b |
0.0 a -7.5 b |
0.0 a -7.7 b |
0.0 a -7.7 b |
0.0 a -11.6 b |
0.0 a -5.6 b |
0.0 a -16.2 b |
0.0 a -12.4 b |
0.0 a -6.9 b |
0.0 a -9.7 b |
|
density functional | LSDA | 0.0 a -9.4 b |
0.0 a -9.0 b |
0.0 a -7.0 b |
0.0 a -5.2 b |
0.0 a -6.4 b |
0.0 a -8.3 b |
0.0 a -9.3 b |
0.0 a -9.1 b |
0.0 a -4.5 b |
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BLYP | 0.0 a 9.3 b |
0.0 a -46.5 b |
0.0 a -48.3 b |
0.0 a -47.7 b |
0.0 a -46.8 b |
0.0 a -47.4 b |
0.0 a -48.3 b |
0.0 a -47.1 b |
0.0 a -49.9 b |
0.0 a -44.0 b |
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B1B95 | 0.0 a 73.2 b |
0.0 a -23.1 b |
0.0 a -30.6 b |
0.0 a -25.4 b |
0.0 a -46.9 b |
0.0 a -24.3 b |
0.0 a -48.6 b |
0.0 a -27.4 b |
0.0 a -26.8 b |
0.0 a -26.9 b |
0.0 a -27.0 b |
0.0 a -20.6 b |
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B3LYP | 0.0 a 37.5 b |
0.0 a -19.4 b |
0.0 a -32.1 b |
0.0 a -32.5 b |
0.0 a -32.2 b |
0.0 a -31.5 b |
0.0 a -31.9 b |
0.0 a -33.5 b |
0.0 a -31.4 b |
0.0 a -33.2 b |
0.0 a -34.6 b |
0.0 a -29.4 b |
0.0 a -32.8 b |
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B3LYPultrafine | 0.0 a -32.6 b |
0.0 a -32.9 b |
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B3PW91 | 0.0 a 40.0 b |
0.0 a -8.9 b |
0.0 a -21.9 b |
0.0 a -21.1 b |
0.0 a -21.1 b |
0.0 a -19.8 b |
0.0 a -20.5 b |
0.0 a -21.9 b |
0.0 a -22.8 b |
0.0 a -22.3 b |
0.0 a -17.7 b |
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mPW1PW91 | 0.0 a 56.2 b |
0.0 a 3.6 b |
0.0 a -14.2 b |
0.0 a -16.1 b |
0.0 a -8.4 b |
0.0 a -8.5 b |
0.0 a -7.2 b |
0.0 a -7.3 b |
0.0 a -14.5 b |
0.0 a -15.8 b |
0.0 a -10.6 b |
0.0 a -16.2 b |
0.0 a -11.5 b |
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M06-2X | 0.0 a -8.6 b |
0.0 a -12.1 b |
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PBEPBE | 0.0 a 15.9 b |
0.0 a -17.1 b |
0.0 a -29.0 b |
0.0 a -30.7 b |
0.0 a -30.4 b |
0.0 a -30.2 b |
0.0 a -28.7 b |
0.0 a -28.4 b |
0.0 a -29.3 b |
0.0 a -29.8 b |
0.0 a -30.3 b |
0.0 a -30.5 b |
0.0 a -25.7 b |
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PBEPBEultrafine | 0.0 a -30.6 b |
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PBE1PBE | 0.0 a -12.5 b |
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HSEh1PBE | 0.0 a -3.7 b |
0.0 a -15.5 b |
0.0 a -14.2 b |
0.0 a -16.8 b |
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TPSSh | 0.0 a -28.9 b |
0.0 a -27.5 b |
0.0 a -29.7 b |
0.0 a -29.9 b |
|||||||||||||
wB97X-D | 0.0 a -9.6 b |
0.0 a -9.6 b |
0.0 a -8.7 b |
0.0 a -10.0 b |
0.0 a -9.4 b |
0.0 a 124.9 b |
0.0 a -12.7 b |
0.0 a -11.1 b |
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B97D3 | 0.0 a -25.5 b |
0.0 a -38.8 b |
0.0 a -36.9 b |
0.0 a -37.8 b |
0.0 a -40.3 b |
0.0 a -37.1 b |
0.0 a -39.9 b |
0.0 a -38.2 b |
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STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | aug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 0.0 a 25.3 b |
0.0 a -28.9 b |
0.0 a -37.8 b |
0.0 a -36.3 b |
0.0 a -23.8 b |
0.0 a -21.7 b |
0.0 a -20.3 b |
0.0 a -20.3 b |
0.0 a -15.0 b |
0.0 a -19.5 b |
0.0 a -18.1 b |
0.0 a -27.9 b |
0.0 a -20.3 b |
|||
MP2=FULL | 0.0 a 25.4 b |
0.0 a -24.0 b |
0.0 a -19.9 b |
0.0 a -14.5 b |
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MP3 | 0.0 a -5.6 b |
0.0 a 25.9 b |
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MP3=FULL | 0.0 a -5.7 b |
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B2PLYP | 0.0 a -30.0 b |
0.0 a -28.0 b |
0.0 a -27.0 b |
0.0 a -30.4 b |
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B2PLYP=FULL | 0.0 a -24.1 b |
0.0 a -30.1 b |
0.0 a -28.2 b |
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STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | aug-cc-pVTZ |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 0.0 a -21.2 b |
0.0 a -4.6 b |
0.0 a -12.8 b |
0.0 a -5.5 b |
0.0 a -13.1 b |
0.0 a -13.0 b |
0.0 a -11.2 b |
||
density functional | B3LYP | 0.0 a -32.6 b |
0.0 a -28.9 b |
0.0 a -30.1 b |
0.0 a -26.0 b |
0.0 a -29.0 b |
0.0 a -35.2 b |
|||
PBEPBE | 0.0 a -31.3 b |
|||||||||
Moller Plesset perturbation | MP2 | 0.0 a -36.2 b |
0.0 a -20.8 b |
0.0 a -29.3 b |
0.0 a -21.6 b |
0.0 a -32.9 b |
0.0 a -35.6 b |