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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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6-31G* | cc-pVDZ | cc-pVTZ | aug-cc-pVTZ | ||
---|---|---|---|---|---|
hartree fock | HF | c1ov c2ov | |||
6-31G* | cc-pVDZ | cc-pVTZ | aug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | c1ov c2ov | |||
B2PLYP | c1ov c2ov | ||||
B2PLYP=FULLultrafine | c1ov | c1ov | c1ov | c1o | |
6-31G* | cc-pVDZ | cc-pVTZ | aug-cc-pVTZ |
6-31G* | cc-pVTZ | aug-cc-pVTZ | ||
---|---|---|---|---|
hartree fock | HF | s1c1t255 | s1c1t1 | |
density functional | B3LYP | s1c1t1 | s1c1t1 | |
wB97X-D | s1c1t1 | s1c1t1 | ||
6-31G* | cc-pVTZ | aug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | s1c1t1 | s1c1t1 | |
B2PLYP | s1c1t1 | |||
Coupled Cluster | CCSD | s1c1t1 | s1c1t1 | |
6-31G* | cc-pVTZ | aug-cc-pVTZ |