Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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composite | G4 | -1.162 |
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6-31G* | 6-31+G** | TZVP | aug-cc-pVTZ | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|
hartree fock | HF | -0.237 | ||||
density functional | B3LYP | -1.484 | ||||
wB97X-D | -0.575 | |||||
B97D3 | -0.555 | -0.087 | ||||
Moller Plesset perturbation | MP3=FULL | -1.579 | ||||
6-31G* | 6-31+G** | TZVP | aug-cc-pVTZ | daug-cc-pVTZ |