Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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3-21G | 6-31G* | 6-31+G** | 6-311+G(3df,2p) | cc-pVDZ | cc-pVTZ | aug-cc-pVTZ | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | c2o | |||||||
density functional | B3LYP | c2ov | |||||||
M06-2X | c1ov c2ov | ||||||||
B97D3 | c1ov c2ov | ||||||||
3-21G | 6-31G* | 6-31+G** | 6-311+G(3df,2p) | cc-pVDZ | cc-pVTZ | aug-cc-pVTZ | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | c2ov | |||||||
B2PLYP=FULLultrafine | c1ov c2ov | c1ov c2ov | c1o c2ov | c1ov c2ov | |||||
3-21G | 6-31G* | 6-31+G** | 6-311+G(3df,2p) | cc-pVDZ | cc-pVTZ | aug-cc-pVTZ | daug-cc-pVTZ |