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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 | C6H13N | 108918 | cyclohexanamine | ![]() |
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b | C6H13N | 109057 | 2-Methylpiperidine | ![]() |
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-pVTZ | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 0.0 a 18.9 b |
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density functional | M06-2X | 0.0 a 9.0 b |
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TPSSh | 0.0 a 9.3 b |
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wB97X-D | 0.0 a 12.2 b |
0.0 a 10.9 b |
0.0 a 19.8 b |
0.0 a 18.7 b |
0.0 a 20.4 b |
0.0 a 19.8 b |
0.0 a 19.5 b |
0.0 a 20.9 b |
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B97D3 | 0.0 a 6.8 b |
0.0 a 7.5 b |
0.0 a 16.9 b |
0.0 a 15.8 b |
0.0 a 18.0 b |
0.0 a 17.9 b |
0.0 a 16.9 b |
0.0 a 18.7 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-pVTZ | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 0.0 a -4.4 b |
0.0 a 12.5 b |
0.0 a 12.6 b |
0.0 a 17.4 b |
0.0 a 20.6 b |
0.0 a 16.9 b |
0.0 a 21.7 b |
0.0 a 19.7 b |
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MP2=FULL | 0.0 a 12.6 b |
0.0 a 12.5 b |
0.0 a 17.3 b |
0.0 a 20.3 b |
0.0 a 17.2 b |
0.0 a 19.4 b |
0.0 a 24.5 b |
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MP3 | 0.0 a 13.5 b |
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Configuration interaction | CID | 0.0 a 13.3 b |
0.0 a 13.3 b |
0.0 a 21.2 b |
0.0 a 12.1 b |
0.0 a 15.5 b |
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CISD | 0.0 a 12.9 b |
0.0 a 12.9 b |
0.0 a 20.9 b |
0.0 a 11.8 b |
0.0 a 15.3 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 | 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 18.7 b |
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density functional | B3LYP | 0.0 a 17.7 b |
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PBEPBE | 0.0 a 18.4 b |
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Moller Plesset perturbation | MP2 | 0.0 a 24.5 b |
0.0 a 17.2 b |
0.0 a 24.1 b |
0.0 a 24.1 b |
0.0 a 23.0 b |