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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 | c1ov | |
| 6-31G* | cc-pVDZ | cc-pVTZ | aug-cc-pVTZ |
| 6-31G* | 6-311+G(3df,2p) | cc-pVTZ | aug-cc-pVTZ | ||
|---|---|---|---|---|---|
| hartree fock | HF | s1c1t1 | |||
| density functional | wB97X-D | s1c1t1 | |||
| 6-31G* | 6-311+G(3df,2p) | cc-pVTZ | aug-cc-pVTZ | ||
| Moller Plesset perturbation | MP2 | s1c1t1 | |||
| B2PLYP | s1c1t1 | ||||
| Coupled Cluster | CCSD | s1c1t1 | s1c1t1 | ||
| 6-31G* | 6-311+G(3df,2p) | cc-pVTZ | aug-cc-pVTZ |