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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
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| index | Species | CAS number | Name | Relative experimental enthalpy (kJ mol-1) | sketch |
|---|---|---|---|---|---|
| a | C6H12O | 592905 | Oxepane | ![]() |
|
| 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 |