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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 |
---|---|---|---|---|---|
a | CH3CHClCH3 | 75296 | Propane, 2-chloro- | 0.0 | ![]() |
b | CH2ClCH2CH3 | 540545 | Propane, 1-chloro- | 13.1 | ![]() |
composite | G2 | 0.0 a 16.1 b |
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G3 | 0.0 a 15.5 b |
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G3B3 | 0.0 a 15.2 b |
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CBS-Q | 0.0 a 16.2 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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 0.0 a 7.8 b |
0.0 a 14.4 b |
0.0 a 10.5 b |
0.0 a 12.9 b |
0.0 a 8.6 b |
0.0 a 8.9 b |
0.0 a 9.1 b |
0.0 a 9.0 b |
0.0 a 9.5 b |
0.0 a 8.6 b |
0.0 a 9.1 b |
0.0 a 10.1 b |
0.0 a 8.7 b |
0.0 a 8.6 b |
0.0 a 9.9 b |
0.0 a 8.7 b |
0.0 a 8.6 b |
0.0 a 8.7 b |
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density functional | LSDA | 0.0 a 13.5 b |
0.0 a 13.5 b |
0.0 a 14.5 b |
0.0 a 14.6 b |
0.0 a 14.8 b |
0.0 a 13.5 b |
0.0 a 13.3 b |
0.0 a 13.5 b |
0.0 a 13.9 b |
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BLYP | 0.0 a 8.5 b |
0.0 a 14.8 b |
0.0 a 11.6 b |
0.0 a 13.9 b |
0.0 a 10.3 b |
0.0 a 10.4 b |
0.0 a 10.9 b |
0.0 a 10.7 b |
0.0 a 11.2 b |
0.0 a 10.4 b |
0.0 a 11.2 b |
0.0 a 10.2 b |
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B1B95 | 0.0 a 8.7 b |
0.0 a 12.8 b |
0.0 a 14.2 b |
0.0 a 10.7 b |
0.0 a -13.6 b |
0.0 a 11.2 b |
0.0 a 11.5 b |
0.0 a 11.7 b |
0.0 a 10.5 b |
0.0 a 10.7 b |
0.0 a 10.7 b |
0.0 a 11.2 b |
0.0 a 10.9 b |
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B3LYP | 0.0 a 8.6 b |
0.0 a 15.2 b |
0.0 a 12.3 b |
0.0 a 14.0 b |
0.0 a 10.2 b |
0.0 a 10.4 b |
0.0 a 10.8 b |
0.0 a 10.7 b |
0.0 a 11.2 b |
0.0 a 10.3 b |
0.0 a 10.8 b |
0.0 a 11.2 b |
0.0 a 10.2 b |
0.0 a 10.9 b |
0.0 a 10.3 b |
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B3LYPultrafine | 0.0 a 10.3 b |
0.0 a 10.4 b |
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B3PW91 | 0.0 a 8.3 b |
0.0 a 15.9 b |
0.0 a 12.6 b |
0.0 a 14.1 b |
0.0 a 10.1 b |
0.0 a 10.3 b |
0.0 a 10.7 b |
0.0 a 10.8 b |
0.0 a 11.3 b |
0.0 a 10.0 b |
0.0 a 11.2 b |
0.0 a 10.0 b |
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mPW1PW91 | 0.0 a 8.6 b |
0.0 a 16.2 b |
0.0 a 12.9 b |
0.0 a 14.4 b |
0.0 a 10.4 b |
0.0 a 10.7 b |
0.0 a 11.1 b |
0.0 a 11.0 b |
0.0 a 11.6 b |
0.0 a 10.2 b |
0.0 a 11.4 b |
0.0 a 10.3 b |
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M06-2X | 0.0 a 12.1 b |
0.0 a 12.8 b |
0.0 a 13.4 b |
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PBEPBE | 0.0 a 9.2 b |
0.0 a 16.1 b |
0.0 a 13.0 b |
0.0 a 15.0 b |
0.0 a 11.1 b |
0.0 a 11.6 b |
0.0 a 11.9 b |
0.0 a 12.1 b |
0.0 a 12.4 b |
0.0 a 11.3 b |
0.0 a 12.0 b |
0.0 a 11.6 b |
0.0 a 11.4 b |
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PBE1PBE | 0.0 a 10.8 b |
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HSEh1PBE | 0.0 a 17.8 b |
0.0 a 10.9 b |
0.0 a 11.6 b |
0.0 a 10.9 b |
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TPSSh | 0.0 a 10.0 b |
0.0 a 10.6 b |
0.0 a 9.8 b |
0.0 a 9.9 b |
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wB97X-D | 0.0 a 12.2 b |
0.0 a 10.5 b |
0.0 a 11.2 b |
0.0 a 11.9 b |
0.0 a 11.4 b |
0.0 a 46.6 b |
0.0 a 11.0 b |
0.0 a 11.2 b |
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B97D3 | 0.0 a 15.8 b |
0.0 a 11.8 b |
0.0 a 12.5 b |
0.0 a 12.5 b |
0.0 a 12.3 b |
0.0 a 12.1 b |
0.0 a 11.5 b |
0.0 a 11.7 b |
0.0 a 12.3 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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 0.0 a 8.4 b |
0.0 a 16.0 b |
0.0 a 15.2 b |
0.0 a 15.2 b |
0.0 a 14.3 b |
0.0 a 13.9 b |
0.0 a 15.9 b |
0.0 a 15.8 b |
0.0 a 15.1 b |
0.0 a 14.4 b |
0.0 a 15.5 b |
0.0 a 14.2 b |
0.0 a 14.1 b |
0.0 a 16.2 b |
0.0 a 15.2 b |
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MP2=FULL | 0.0 a 8.4 b |
0.0 a 16.2 b |
0.0 a 15.4 b |
0.0 a 15.4 b |
0.0 a 14.6 b |
0.0 a 14.2 b |
0.0 a 15.7 b |
0.0 a 16.2 b |
0.0 a 15.6 b |
0.0 a 15.1 b |
0.0 a 14.4 b |
0.0 a 14.7 b |
0.0 a 16.5 b |
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MP3 | 0.0 a 12.3 b |
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MP3=FULL | 0.0 a 12.6 b |
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MP4 | 0.0 a 16.1 b |
0.0 a 13.7 b |
0.0 a 14.3 b |
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B2PLYP | 0.0 a 11.6 b |
0.0 a 11.8 b |
0.0 a 12.1 b |
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B2PLYP=FULLultrafine | 0.0 a 11.7 b |
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Configuration interaction | CID | 0.0 a 15.2 b |
0.0 a 12.8 b |
0.0 a 14.1 b |
0.0 a 11.5 b |
0.0 a 12.3 b |
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CISD | 0.0 a 15.3 b |
0.0 a 12.9 b |
0.0 a 14.3 b |
0.0 a 11.6 b |
0.0 a 12.4 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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | 0.0 a 15.4 b |
0.0 a 13.1 b |
0.0 a 14.5 b |
0.0 a 12.4 b |
0.0 a 12.0 b |
0.0 a 13.3 b |
0.0 a 13.7 b |
0.0 a 12.4 b |
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Coupled Cluster | CCD | 0.0 a 14.9 b |
0.0 a 13.0 b |
0.0 a 14.0 b |
0.0 a 12.1 b |
0.0 a 11.7 b |
0.0 a 13.0 b |
0.0 a 13.3 b |
0.0 a 12.2 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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | 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 8.5 b |
0.0 a 11.6 b |
0.0 a 9.1 b |
0.0 a 11.9 b |
0.0 a 11.9 b |
0.0 a 8.6 b |
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density functional | B3LYP | 0.0 a 11.5 b |
0.0 a 9.7 b |
0.0 a 12.8 b |
0.0 a 10.7 b |
0.0 a 13.2 b |
0.0 a 13.2 b |
0.0 a 10.2 b |
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PBEPBE | 0.0 a 11.4 b |
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Moller Plesset perturbation | MP2 | 0.0 a 12.7 b |
0.0 a 13.6 b |
0.0 a 15.7 b |
0.0 a 16.3 b |
0.0 a 14.5 b |
0.0 a 15.3 b |
0.0 a 14.1 b |