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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 | C6H5CH2 | 2154565 | benzyl radical | 0.0 | ![]() |
b | C7H7 | 3551277 | cycloheptatrienyl radical | ![]() |
6-31G* | 6-31+G** | 6-311G* | 6-311G** | 6-311+G(3df,2p) | TZVP | cc-pVTZ | aug-cc-pVTZ | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 0.0 a 99.9 b |
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density functional | BLYP | 0.0 a 59.4 b |
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TPSSh | 0.0 a 68.5 b |
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B97D3 | 0.0 a 62.2 b |
0.0 a 60.7 b |
0.0 a 60.5 b |
0.0 a 60.8 b |
0.0 a 61.0 b |
0.0 a 60.6 b |
0.0 a 60.0 b |
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6-31G* | 6-31+G** | 6-311G* | 6-311G** | 6-311+G(3df,2p) | TZVP | cc-pVTZ | aug-cc-pVTZ | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 0.0 a 74.8 b |
0.0 a 72.7 b |
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MP3=FULL | 0.0 a 84.6 b |
0.0 a 89.5 b |
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B2PLYP | 0.0 a 71.7 b |
0.0 a 68.4 b |
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6-31G* | 6-31+G** | 6-311G* | 6-311G** | 6-311+G(3df,2p) | TZVP | 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 100.3 b |
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density functional | PBEPBE | 0.0 a 62.0 b |
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Moller Plesset perturbation | MP2 | 0.0 a 77.5 b |