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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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composite | G2 | 8.305 |
---|---|---|
G3 | 8.391 | |
G3B3 | 8.360 | |
G4 | 8.390 | |
CBS-Q | 8.416 |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 9.074 | 8.343 | 9.070 | 8.356 | 9.225 | 9.114 | |||
density functional | B3LYP | 8.892 | 8.437 | 8.871 | 8.435 | 8.914 | 8.814 | |||
wB97X-D | 8.897 | 8.395 | 8.879 | 8.393 | 9.047 | 8.969 | ||||
Moller Plesset perturbation | MP2 | 8.400 | 8.001 | 8.386 | 8.011 | 8.441 | 8.348 |