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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 | CH3CHClCH2CH3 | 78864 | Butane, 2-chloro- | ![]() |
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b | CH2ClCH2CH2CH3 | 109693 | Butane, 1-chloro- | ![]() |
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c | CH3CCl(CH3)CH3 | 507200 | Propane, 2-chloro-2-methyl- | ![]() |
composite | G1 | 0.0 a 17.4 b |
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G2MP2 | 0.0 a 18.0 b |
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G2 | 0.0 a 17.8 b |
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G3B3 | 0.0 a 17.5 b -18.1 c |
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 7.3 b -7.9 c |
0.0 a 15.2 b -17.3 c |
0.0 a 10.6 b -14.2 c |
0.0 a 12.1 b -13.0 c |
0.0 a 7.1 b -8.5 c |
0.0 a 7.5 b -8.8 c |
0.0 a 7.5 b -9.0 c |
0.0 a 7.5 b -8.9 c |
0.0 a 8.1 b -9.2 c |
0.0 a 7.1 b -7.9 c |
0.0 a 7.9 b -8.8 c |
0.0 a 7.6 b -8.6 c |
0.0 a 9.0 b -9.1 c |
0.0 a 7.0 b -7.8 c |
0.0 a 8.1 b -9.4 c |
0.0 a 6.9 b -7.8 c |
0.0 a 6.9 b -7.8 c |
density functional | BLYP | 0.0 a 9.1 b -8.0 c |
0.0 a 16.6 b -14.2 c |
0.0 a 12.6 b -11.8 c |
0.0 a 13.9 b -11.6 c |
0.0 a 10.0 b -8.2 c |
0.0 a 10.3 b -8.2 c |
0.0 a 10.3 b -8.7 c |
0.0 a 10.2 b -8.5 c |
0.0 a 10.8 b -8.9 c |
0.0 a 10.5 b -8.5 c |
0.0 a 11.3 b -7.5 c |
0.0 a 9.9 b -7.4 c |
0.0 a 10.1 b -8.5 c |
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B1B95 | 0.0 a 9.2 b -8.7 c |
0.0 a 16.1 b -15.4 c |
0.0 a 16.0 b -13.5 c |
0.0 a 11.2 b -10.0 c |
0.0 a 11.7 b -10.0 c |
0.0 a 11.8 b -10.6 c |
0.0 a 12.0 b -11.0 c |
0.0 a 12.7 b -11.3 c |
0.0 a 11.3 b -9.4 c |
0.0 a 12.9 b -9.3 c |
0.0 a 11.3 b -9.5 c |
0.0 a 12.2 b -10.2 c |
0.0 a 11.3 b -9.7 c |
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B3LYP | 0.0 a 9.2 b -8.4 c |
0.0 a 17.5 b -15.8 c |
0.0 a 13.1 b -13.1 c |
0.0 a 14.2 b -12.3 c |
0.0 a 10.0 b -8.7 c |
0.0 a 10.4 b -8.8 c |
0.0 a 10.4 b -9.3 c |
0.0 a 10.4 b -9.2 c |
0.0 a 11.1 b -9.6 c |
0.0 a 10.4 b -8.8 c |
0.0 a 10.7 b -9.1 c |
0.0 a 10.7 b -8.9 c |
0.0 a 11.4 b -8.3 c |
0.0 a 10.0 b -8.1 c |
0.0 a 10.4 b -9.2 c |
0.0 a 9.9 b -8.3 c |
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B3LYPultrafine | 0.0 a 9.9 b -8.7 c |
0.0 a 9.7 b -8.4 c |
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B3PW91 | 0.0 a 8.5 b -8.2 c |
0.0 a 18.8 b -17.4 c |
0.0 a 14.1 b -14.4 c |
0.0 a 14.5 b -12.8 c |
0.0 a 10.2 b -8.9 c |
0.0 a 10.6 b -9.0 c |
0.0 a 10.7 b -9.4 c |
0.0 a 10.8 b -9.8 c |
0.0 a 11.6 b -10.2 c |
0.0 a 10.2 b -8.6 c |
0.0 a 11.7 b -8.7 c |
0.0 a 10.1 b -8.1 c |
0.0 a 10.8 b -9.3 c |
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mPW1PW91 | 0.0 a 9.1 b -8.7 c |
0.0 a 19.8 b -18.4 c |
0.0 a 14.9 b -15.3 c |
0.0 a 15.1 b -13.5 c |
0.0 a 10.8 b -9.5 c |
0.0 a 11.3 b -9.7 c |
0.0 a 11.4 b -10.1 c |
0.0 a 11.4 b -10.4 c |
0.0 a 12.1 b -10.9 c |
0.0 a 10.7 b -9.1 c |
0.0 a 12.5 b -9.5 c |
0.0 a 10.6 b -8.8 c |
0.0 a 11.4 b -10.0 c |
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M06-2X | 0.0 a 19.4 b -18.6 c |
0.0 a 14.7 b -14.3 c |
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PBEPBE | 0.0 a 10.1 b -8.7 c |
0.0 a 20.4 b -17.4 c |
0.0 a 15.8 b -14.7 c |
0.0 a 16.2 b -13.3 c |
0.0 a 11.9 b -9.5 c |
0.0 a 12.3 b -9.6 c |
0.0 a 12.5 b -10.2 c |
0.0 a 12.5 b -10.3 c |
0.0 a 13.2 b -10.8 c |
0.0 a 12.1 b -9.3 c |
0.0 a 13.4 b -9.1 c |
0.0 a 12.0 b -8.9 c |
0.0 a 12.5 b -10.0 c |
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PBEPBEultrafine | 0.0 a 11.7 b -9.5 c |
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PBE1PBE | 0.0 a 11.4 b -10.0 c |
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HSEh1PBE | 0.0 a 20.6 b -18.7 c |
0.0 a 11.6 b -10.0 c |
0.0 a 12.2 b -10.7 c |
0.0 a 11.6 b -9.3 c |
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TPSSh | 0.0 a 10.4 b -9.0 c |
0.0 a 10.9 b -9.4 c |
0.0 a 10.4 b -8.6 c |
0.0 a 10.3 b -8.2 c |
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wB97X-D | 0.0 a 14.3 b -16.5 c |
0.0 a 10.8 b -12.0 c |
0.0 a 11.3 b -13.0 c |
0.0 a 12.3 b -13.6 c |
0.0 a 11.4 b -12.6 c |
0.0 a 11.3 b -13.0 c |
0.0 a 10.5 b -12.5 c |
0.0 a 10.4 b -12.6 c |
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B97D3 | 0.0 a 21.0 b -18.8 c |
0.0 a 13.6 b -11.8 c |
0.0 a 14.1 b -12.4 c |
0.0 a 14.7 b -12.7 c |
0.0 a 14.3 b -12.1 c |
0.0 a 14.2 b -11.9 c |
0.0 a 13.6 b -10.9 c |
0.0 a 13.5 b -11.2 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 | ||
Moller Plesset perturbation | MP2 | 0.0 a 8.3 b -10.5 c |
0.0 a 17.4 b -22.4 c |
0.0 a 16.9 b -20.9 c |
0.0 a 15.3 b -19.5 c |
0.0 a 15.1 b -18.2 c |
0.0 a 14.8 b -17.6 c |
0.0 a 16.6 b -21.0 c |
0.0 a 16.1 b -20.1 c |
0.0 a 16.6 b -17.9 c |
0.0 a 17.1 b -19.6 c |
0.0 a 15.8 b |
0.0 a 16.2 b -16.9 c |
0.0 a 17.3 b -17.5 c |
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MP2=FULL | 0.0 a 15.5 b -18.7 c |
0.0 a 15.2 b -18.1 c |
0.0 a 16.7 b -20.1 c |
0.0 a 17.1 b -21.4 c |
0.0 a 16.6 b -20.4 c |
0.0 a 17.2 b -17.6 c |
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MP3 | 0.0 a 12.4 b -14.6 c |
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MP3=FULL | 0.0 a 12.8 b -15.1 c |
0.0 a 13.6 b |
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B2PLYP | 0.0 a 11.8 b -12.1 c |
0.0 a 12.3 b -11.4 c |
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B2PLYP=FULLultrafine | 0.0 a 11.8 b |
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Configuration interaction | CID | 0.0 a 11.0 b -13.2 c |
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CISD | 0.0 a 11.1 b -13.3 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 16.5 b |
0.0 a 12.6 b |
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Coupled Cluster | CCD | 0.0 a 12.1 b -14.5 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 9.4 b -12.0 c |
0.0 a 6.9 b -9.9 c |
0.0 a 10.5 b -11.8 c |
0.0 a 7.4 b -9.4 c |
0.0 a 11.1 b -11.6 c |
0.0 a 11.2 b -11.7 c |
0.0 a 6.9 b -7.7 c |
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density functional | B1B95 | 0.0 a 12.0 b -12.5 c |
0.0 a 9.7 b -11.3 c |
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B3LYP | 0.0 a 11.4 b -12.3 c |
0.0 a 9.5 b -10.7 c |
0.0 a 12.7 b -11.6 c |
0.0 a 10.4 b -9.6 c |
0.0 a 13.0 b -12.1 c |
0.0 a 13.5 b -11.9 c |
0.0 a 10.0 b -8.1 c |
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PBEPBE | 0.0 a 12.0 b -9.0 c |
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Moller Plesset perturbation | MP2 | 0.0 a 12.9 b -19.9 c |
0.0 a 14.5 b -20.6 c |
0.0 a 16.4 b -22.0 c |
0.0 a 17.7 b -22.7 c |
0.0 a 15.2 b -19.6 c |
0.0 a 16.4 b -20.2 c |
0.0 a 16.3 b -17.1 c |
6-311+G(3df,2p) | cc-pVDZ | aug-cc-pVDZ | aug-cc-pVTZ | ||
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Moller Plesset perturbation | MP2FC// HF/6-31G* | 0.0 a 16.0 b -17.9 c |
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MP2FC// B3LYP/6-31G* | 0.0 a 15.7 b -17.2 c |
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MP2FC// MP2FC/6-31G* | 0.0 a -19.3 c |
0.0 a 18.3 b -20.7 c |
0.0 a 17.0 b -17.4 c |
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MP4// HF/6-31G* | 0.0 a 13.8 b -15.0 c |
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MP4// MP2/6-31G* | 0.0 a -15.7 c |
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Coupled Cluster | CCSD// HF/6-31G* | 0.0 a 13.4 b -14.5 c |
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CCSD(T)// HF/6-31G* | 0.0 a 14.5 b -15.9 c |
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CCSD// MP2FC/6-31G* | 0.0 a -15.2 c |
0.0 a 13.1 b -13.4 c |
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CCSD(T)// MP2FC/6-31G* | 0.0 a -16.7 c |
0.0 a 14.7 b -14.7 c |