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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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3-21G | 3-21G* | 6-31G* | 6-31+G** | 6-311G** | 6-31G(2df,p) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | aug-cc-pVTZ | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 494 | |||||||||||
density functional | BLYP | 1133 | |||||||||||
M06-2X | 977 | dnf | |||||||||||
TPSSh | 1182 | ||||||||||||
wB97X-D | 1279 | 1254 | 1210 | 1224 | 1185 | 1210 | 1192 | 1190 | |||||
B97D3 | 630i1 | 1167 | 1061 | 1112 | 1058 | 1066 | 1054 | 1052 | 1051R | ||||
3-21G | 3-21G* | 6-31G* | 6-31+G** | 6-311G** | 6-31G(2df,p) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | aug-cc-pVTZ | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 3430 | |||||||||||
B2PLYP | 2168 | ||||||||||||
B2PLYP=FULLultrafine | 1594R | 1769R | 1670R | 1673 | |||||||||
3-21G | 3-21G* | 6-31G* | 6-31+G** | 6-311G** | 6-31G(2df,p) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | aug-cc-pVTZ | daug-cc-pVTZ |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 495 | ||||||||
density functional | B3LYP | 1145 | ||||||||
PBEPBE | 1084 | |||||||||
Moller Plesset perturbation | MP2 | 792 |
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