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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
You are here: Comparisons > Energy > Similar molecules > Isomers OR FAQ Help > List > Similar molecules > Isomers |
index | Species | CAS number | Name | Relative experimental enthalpy (kJ mol-1) | sketch |
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a | CH2SHCH2SH | 540636 | 1,2-Ethanedithiol | ![]() |
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b | CH3SSCH3 | 624920 | Disulfide, dimethyl | ![]() |
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 | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 0.0 a -43.8 b |
0.0 a -12.1 b |
0.0 a -14.6 b |
0.0 a -12.7 b |
0.0 a -11.3 b |
0.0 a -0.4 b |
0.0 a -0.4 b |
0.0 a -10.7 b |
0.0 a 6.8 b |
0.0 a -13.3 b |
0.0 a -11.5 b |
0.0 a -6.9 b |
0.0 a -0.8 b |
0.0 a -12.8 b |
0.0 a 2.5 b |
0.0 a -12.0 b |
0.0 a -12.1 b |
density functional | LSDA | 0.0 a -59.9 b |
0.0 a -13.9 b |
0.0 a -30.7 b |
0.0 a -19.4 b |
0.0 a -27.2 b |
0.0 a -19.3 b |
0.0 a -17.9 b |
0.0 a -17.5 b |
0.0 a -5.2 b |
0.0 a -28.1 b |
0.0 a -15.2 b |
0.0 a -24.2 b |
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BLYP | 0.0 a -61.6 b |
0.0 a -34.2 b |
0.0 a -617.0 b |
0.0 a -39.0 b |
0.0 a -36.0 b |
0.0 a -28.6 b |
0.0 a -27.4 b |
0.0 a -31.0 b |
0.0 a -17.8 b |
0.0 a -34.5 b |
0.0 a -24.5 b |
0.0 a -35.0 b |
0.0 a -19.3 b |
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B1B95 | 0.0 a -53.7 b |
0.0 a -29.9 b |
0.0 a -25.2 b |
0.0 a -27.0 b |
0.0 a -19.9 b |
0.0 a -19.4 b |
0.0 a -23.6 b |
0.0 a -10.1 b |
0.0 a -30.9 b |
0.0 a -17.5 b |
0.0 a -28.7 b |
0.0 a -12.9 b |
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B3LYP | 0.0 a -56.4 b |
0.0 a -26.0 b |
0.0 a -30.9 b |
0.0 a -30.5 b |
0.0 a -29.3 b |
0.0 a -21.2 b |
0.0 a -20.1 b |
0.0 a -24.5 b |
0.0 a -10.4 b |
0.0 a -28.9 b |
0.0 a -27.7 b |
0.0 a -22.1 b |
0.0 a -28.5 b |
0.0 a -12.7 b |
0.0 a -26.2 b |
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B3LYPultrafine | 0.0 a -29.5 b |
0.0 a -28.3 b |
0.0 a -26.7 b |
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B3PW91 | 0.0 a -54.7 b |
0.0 a -21.6 b |
0.0 a -30.9 b |
0.0 a -26.1 b |
0.0 a -28.4 b |
0.0 a -20.1 b |
0.0 a -19.5 b |
0.0 a -23.2 b |
0.0 a -9.5 b |
0.0 a -30.1 b |
0.0 a -17.1 b |
0.0 a -28.5 b |
0.0 a -13.2 b |
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mPW1PW91 | 0.0 a -53.4 b |
0.0 a -19.1 b |
0.0 a -28.9 b |
0.0 a -23.5 b |
0.0 a -26.7 b |
0.0 a -18.1 b |
0.0 a -17.5 b |
0.0 a -21.6 b |
0.0 a -7.7 b |
0.0 a -28.6 b |
0.0 a -15.6 b |
0.0 a -27.3 b |
0.0 a -12.0 b |
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M06-2X | 0.0 a -29.6 b |
0.0 a -26.1 b |
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PBEPBE | 0.0 a -59.1 b |
0.0 a -25.7 b |
0.0 a -34.8 b |
0.0 a -30.7 b |
0.0 a -32.9 b |
0.0 a -25.1 b |
0.0 a -24.1 b |
0.0 a -27.0 b |
0.0 a -14.2 b |
0.0 a -34.3 b |
0.0 a -22.1 b |
0.0 a -33.0 b |
0.0 a -17.7 b |
0.0 a -31.1 b |
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PBEPBEultrafine | 0.0 a -33.0 b |
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PBE1PBE | 0.0 a -25.6 b |
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HSEh1PBE | 0.0 a -18.1 b |
0.0 a -26.1 b |
0.0 a -16.8 b |
0.0 a -26.7 b |
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TPSSh | 0.0 a -33.4 b |
0.0 a -24.4 b |
0.0 a -35.1 b |
0.0 a -33.5 b |
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wB97X-D | 0.0 a -17.9 b |
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B97D3 | 0.0 a -27.8 b |
0.0 a -30.7 b |
0.0 a -22.2 b |
0.0 a -12.4 b |
0.0 a -29.8 b |
0.0 a -24.0 b |
0.0 a -29.8 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 | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 0.0 a -35.7 b |
0.0 a -20.1 b |
0.0 a -25.1 b |
0.0 a -18.9 b |
0.0 a -18.8 b |
0.0 a -2.5 b |
0.0 a -17.3 b |
0.0 a 18.7 b |
0.0 a -25.7 b |
0.0 a 0.9 b |
0.0 a -16.8 b |
0.0 a 4.3 b |
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MP2=FULL | 0.0 a -20.4 b |
0.0 a -18.8 b |
0.0 a -1.6 b |
0.0 a -0.8 b |
0.0 a -17.3 b |
0.0 a 19.5 b |
0.0 a 1.9 b |
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MP3 | 0.0 a -16.1 b |
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MP3=FULL | 0.0 a -15.9 b |
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B2PLYP | 0.0 a -25.1 b |
0.0 a -23.9 b |
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Configuration interaction | CID | 0.0 a -13.3 b |
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CISD | 0.0 a -13.8 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 | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | 0.0 a -19.6 b |
0.0 a -16.0 b |
0.0 a -16.4 b |
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Coupled Cluster | CCD | 0.0 a -14.1 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 | daug-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 -10.3 b |
0.0 a -14.0 b |
0.0 a -11.1 b |
0.0 a -17.6 b |
0.0 a -2.4 b |
0.0 a -14.4 b |
0.0 a -13.2 b |
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density functional | B1B95 | 0.0 a -27.4 b |
0.0 a -33.3 b |
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B3LYP | 0.0 a -30.7 b |
0.0 a -32.4 b |
0.0 a -33.3 b |
0.0 a -36.7 b |
0.0 a -25.0 b |
0.0 a -31.0 b |
0.0 a -29.8 b |
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PBEPBE | 0.0 a -35.9 b |
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Moller Plesset perturbation | MP2 | 0.0 a -7.7 b |
0.0 a -17.5 b |
0.0 a -10.7 b |
0.0 a -25.0 b |
0.0 a -1.2 b |
0.0 a -15.6 b |
0.0 a -17.4 b |