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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 | CH3CHSHCH3 | 75332 | 2-Propanethiol | 0.0 | ![]() |
b | C3H7SH | 107039 | 1-Propanethiol | ![]() |
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c | CH3SCH2CH3 | 624895 | Ethane, (methylthio)- | ![]() |
composite | G1 | 0.0 a 13.3 b 19.1 c |
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G2MP2 | 0.0 a 13.0 b 21.1 c |
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G3B3 | 0.0 a 12.4 b |
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 3.2 b -10.2 c |
0.0 a 10.3 b 8.7 c |
0.0 a 6.6 b 9.8 c |
0.0 a 6.3 b 6.1 c |
0.0 a 3.8 b 7.1 c |
0.0 a 4.0 b 12.6 c |
0.0 a 4.6 b 13.4 c |
0.0 a 4.5 b 7.6 c |
0.0 a 4.7 b 16.3 c |
0.0 a 3.7 b 12.0 c |
0.0 a 4.2 b 13.0 c |
0.0 a 4.3 b 14.2 c |
0.0 a 5.4 b 20.1 c |
0.0 a 3.7 b 12.4 c |
0.0 a 4.5 b 19.4 c |
0.0 a 3.5 b 12.3 c |
0.0 a 3.5 b 12.2 c |
density functional | BLYP | 0.0 a 6.2 b -17.2 c |
0.0 a 11.9 b 6.7 c |
0.0 a 9.3 b 7.0 c |
0.0 a 8.8 b 3.2 c |
0.0 a 6.7 b 4.2 c |
0.0 a 7.2 b 8.3 c |
0.0 a 7.6 b 8.9 c |
0.0 a 7.3 b 5.2 c |
0.0 a 7.3 b 11.4 c |
0.0 a 6.8 b 9.0 c |
0.0 a 8.5 b 15.5 c |
0.0 a 6.5 b 8.5 c |
0.0 a 6.4 b 14.9 c |
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B1B95 | 0.0 a 5.6 b |
0.0 a 9.7 b |
0.0 a 9.7 b |
0.0 a 6.7 b |
0.0 a 6.9 b |
0.0 a 7.5 b 11.2 c |
0.0 a 7.3 b |
0.0 a 7.6 b |
0.0 a 6.4 b |
0.0 a 8.0 b |
0.0 a 6.2 b |
0.0 a 6.8 b |
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B3LYP | 0.0 a 5.8 b -15.3 c |
0.0 a 12.6 b 9.3 c |
0.0 a 9.5 b 8.9 c |
0.0 a 8.9 b 5.2 c |
0.0 a 6.9 b 5.9 c |
0.0 a 7.0 b 10.1 c |
0.0 a 7.5 b 10.8 c |
0.0 a 7.4 b 7.0 c |
0.0 a 7.3 b 13.7 c |
0.0 a 6.9 b 10.8 c |
0.0 a 6.5 b 10.4 c |
0.0 a 6.9 b 12.5 c |
0.0 a 6.4 b 10.6 c |
0.0 a 6.9 b 17.4 c |
0.0 a 5.9 b 10.4 c |
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B3LYPultrafine | 0.0 a 6.7 b |
0.0 a 6.1 b 10.5 c |
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B3PW91 | 0.0 a 5.4 b -14.6 c |
0.0 a 13.8 b 10.6 c |
0.0 a 10.3 b 9.2 c |
0.0 a 9.5 b 6.0 c |
0.0 a 7.1 b 5.6 c |
0.0 a 7.4 b 10.0 c |
0.0 a 7.9 b 10.9 c |
0.0 a 7.7 b 7.8 c |
0.0 a 7.8 b 14.3 c |
0.0 a 6.8 b 10.0 c |
0.0 a 8.5 b 17.4 c |
0.0 a 6.5 b 10.5 c |
0.0 a 6.8 b 16.8 c |
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mPW1PW91 | 0.0 a 5.7 b -13.6 c |
0.0 a 14.6 b 12.0 c |
0.0 a 10.7 b 10.1 c |
0.0 a 9.8 b 6.9 c |
0.0 a 7.6 b 6.5 c |
NC NC |
0.0 a 8.4 b 11.9 c |
0.0 a 8.1 b 8.7 c |
0.0 a 8.2 b 15.4 c |
0.0 a 6.9 b 10.5 c |
0.0 a 9.0 b 18.5 c |
0.0 a 7.0 b 11.3 c |
0.0 a 7.4 b 17.7 c |
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M06-2X | 0.0 a 17.3 b 16.3 c |
NC NC |
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PBEPBE | 0.0 a 7.0 b -14.8 c |
0.0 a 14.8 b 11.9 c |
0.0 a 11.5 b 9.9 c |
0.0 a 10.9 b 7.0 c |
0.0 a 8.3 b 6.1 c |
0.0 a 8.5 b 10.2 c |
0.0 a 9.1 b 11.1 c |
0.0 a 8.9 b 8.3 c |
0.0 a 9.2 b 14.8 c |
0.0 a 8.0 b 10.3 c |
0.0 a 17.6 c |
0.0 a 7.8 b 10.5 c |
0.0 a 8.3 b 17.3 c |
0.0 a 7.5 b 10.7 c |
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PBEPBEultrafine | 0.0 a 8.8 b 6.4 c |
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PBE1PBE | 0.0 a 7.7 b 7.1 c |
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HSEh1PBE | 0.0 a 15.1 b 13.3 c |
0.0 a 8.0 b |
0.0 a 8.9 b 12.8 c |
0.0 a 7.5 b 12.1 c |
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TPSSh | 0.0 a 6.4 b 3.0 c |
0.0 a 7.2 b 8.2 c |
0.0 a 6.0 b 7.1 c |
0.0 a 5.6 b 7.6 c |
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wB97X-D | 0.0 a 11.4 b 12.9 c |
0.0 a 8.6 b 10.1 c |
0.0 a 9.6 b 15.9 c |
0.0 a 9.8 b 19.5 c |
0.0 a 9.3 b 17.6 c |
0.0 a 9.6 b 15.9 c |
0.0 a 8.6 b 15.9 c |
0.0 a 8.5 b 16.0 c |
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B97D3 | 0.0 a 16.0 b 12.4 c |
0.0 a 10.3 b 8.8 c |
0.0 a 11.0 b 13.5 c |
0.0 a 10.9 b 16.6 c |
0.0 a 10.0 b 13.0 c |
0.0 a 10.4 b 14.9 c |
0.0 a 9.5 b 12.7 c |
0.0 a 9.4 b 12.9 c |
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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 6.4 b -8.3 c |
0.0 a 14.8 b 11.1 c |
0.0 a 12.9 b 12.3 c |
0.0 a 12.0 b 8.7 c |
0.0 a 11.5 b 8.7 c |
0.0 a 11.5 b 17.0 c |
0.0 a 13.6 b 7.8 c |
0.0 a 13.2 b 24.8 c |
0.0 a 11.9 b 13.9 c |
0.0 a 13.9 b 24.4 c |
0.0 a 13.8 b 26.9 c |
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MP2=FULL | 0.0 a 15.0 b 11.2 c |
0.0 a 11.8 b 8.6 c |
0.0 a 11.8 b 17.4 c |
0.0 a 13.8 b 19.8 c |
0.0 a 13.7 b 8.1 c |
0.0 a 13.4 b 25.4 c |
0.0 a 13.3 b 26.5 c |
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MP3 | 0.0 a 9.3 b 9.3 c |
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MP3=FULL | 0.0 a 9.5 b 9.4 c |
0.0 a 19.4 c |
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B2PLYP | 0.0 a 8.4 b 6.7 c |
0.0 a 8.3 b 13.2 c |
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Configuration interaction | CID | 0.0 a 7.8 b 9.3 c |
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CISD | 0.0 a 7.9 b 9.2 c |
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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 13.4 b |
0.0 a 9.2 b 9.1 c |
0.0 a 11.0 b 7.8 c |
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Coupled Cluster | CCD | 0.0 a 8.9 b 9.4 c |
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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 2.8 b 5.1 c |
0.0 a 3.1 b 8.0 c |
0.0 a 4.3 b 6.4 c |
0.0 a 4.0 b 7.5 c |
0.0 a 5.1 b 6.7 c |
0.0 a 5.3 b 6.3 c |
0.0 a 3.6 b 12.1 c |
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density functional | B1B95 | 0.0 a 6.4 b 2.8 c |
0.0 a 5.8 b 4.0 c |
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B3LYP | 0.0 a 6.0 b 1.5 c |
0.0 a 5.6 b 4.3 c |
0.0 a 7.5 b 2.3 c |
0.0 a 6.7 b 4.5 c |
0.0 a 8.5 b 2.1 c |
0.0 a 8.4 b 1.3 c |
0.0 a 6.1 b 9.9 c |
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PBEPBE | 0.0 a 7.8 b 9.9 c |
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Moller Plesset perturbation | MP2 | 0.0 a 9.2 b 10.4 c |
0.0 a 10.9 b 12.8 c |
0.0 a 12.4 b 11.7 c |
0.0 a 13.5 b 12.1 c |
0.0 a 12.5 b 11.5 c |
0.0 a 13.1 b 11.0 c |
0.0 a 12.0 b 18.1 c |
6-311+G(3df,2p) | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | aug-cc-pVTZ | ||
---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2FC// HF/6-31G* | 0.0 a 13.2 b 17.5 c |
0.0 a 13.1 b 27.1 c |
0.0 a -43.2 b 192.0 c |
0.0 a 13.9 b 27.7 c |
|
MP2FC// B3LYP/6-31G* | 0.0 a 18.0 c |
0.0 a 13.2 b 27.3 c |
0.0 a 11.8 b 18.9 c |
0.0 a 14.0 b 28.1 c |
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MP2FC// MP2FC/6-31G* | 0.0 a 13.2 b 27.2 c |
0.0 a 11.9 b 18.9 c |
0.0 a 13.9 b 28.0 c |
0.0 a 12.3 b 18.5 c |
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MP4// HF/6-31G* | 0.0 a 12.3 b 17.4 c |
0.0 a 10.7 b 26.9 c |
0.0 a 10.8 b 19.0 c |
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MP4// B3LYP/6-31G* | 0.0 a 12.4 b 27.8 c |
0.0 a 11.0 b |
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MP4// MP2/6-31G* | 0.0 a 10.9 b 19.3 c |
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Coupled Cluster | CCSD// HF/6-31G* | 0.0 a 10.4 b 26.7 c |
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CCSD(T)// HF/6-31G* | 0.0 a 11.6 b 27.3 c |
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CCSD// B3LYP/6-31G* | 0.0 a 17.6 c |
0.0 a 10.5 b |
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CCSD(T)// B3LYP/6-31G* | 0.0 a 17.8 c |
0.0 a 11.7 b 27.5 c |
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CCSD(T)//B3LYP/6-31G(2df,p) | 0.0 a 10.2 b 18.7 c |
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CCSD// MP2FC/6-31G* | 0.0 a 10.9 b 27.5 c |
0.0 a 9.0 b 18.4 c |
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CCSD(T)// MP2FC/6-31G* | 0.0 a 12.3 b 28.1 c |
0.0 a 10.4 b 18.6 c |