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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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semi-empirical | PM3 | o |
---|---|---|
composite | G1 | e |
G2MP2 | e | |
G2 | e | |
G3 | e | |
G3B3 | e | |
G4 | e | |
CBS-Q | e |
STO-3G | 3-21G* | 6-31G | 6-31G* | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | aug-cc-pVTZ | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|
density functional | M06-2X | ov | |||||||||
B97D3 | ov | ||||||||||
Moller Plesset perturbation | B2PLYP=FULLultrafine | ov | ov | ov | ov | ||||||
Coupled Cluster | CCSD(T)=FULL | dnfv | |||||||||
STO-3G | 3-21G* | 6-31G | 6-31G* | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | aug-cc-pVTZ | daug-cc-pVTZ |