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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 | C6H12O | 592905 | Oxepane | ![]() |
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b | C6H12O | 66251 | hexanal | 0.0 | ![]() |
semi-empirical | AM1 | 171.7 a |
---|---|---|
PM3 | 202.4 a | |
PM6 | 170.8 a | |
composite | G1 | NC |
G2MP2 | NC | |
G2 | NC | |
G3 | NC | |
G3B3 | NC | |
G4 | NC | |
CBS-Q | NC |
6-311+G(3df,2p) | ||
---|---|---|
density functional | B97D3 | 0.0 b |
6-311+G(3df,2p) |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 0.0 b |
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density functional | B3LYP | 0.0 b |
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PBEPBE | 0.0 b |
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Moller Plesset perturbation | MP2 | 0.0 b |