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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 | CH3COF | 557993 | Acetyl fluoride | 0.0 | ![]() |
| b | CH2FCHO | 1544463 | Fluoroacetaldehyde | ![]() |
| 6-31G* | cc-pVTZ | aug-cc-pVTZ | ||
|---|---|---|---|---|
| hartree fock | HF | 0.0 a 105.5 b |
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| 6-31G* | cc-pVTZ | aug-cc-pVTZ | ||
| Moller Plesset perturbation | MP2 | 0.0 a 114.1 b |
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| B2PLYP | 0.0 a 106.0 b |
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| 6-31G* | cc-pVTZ | aug-cc-pVTZ |