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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 | PM6 | 777 |
|---|---|---|
| composite | G3B3 | 1013 |
| G4 | 1008 |
| 3-21G | 3-21G* | 6-31G* | 6-31+G** | 6-311G* | 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 | 1157 | dnf | 1146 | 1159 | |||||||||
| density functional | LSDA | dnf | dnf | dnf | ||||||||||
| BLYP | 943 | |||||||||||||
| B3LYP | 980 | |||||||||||||
| B3LYPultrafine | 1001 | |||||||||||||
| M06-2X | 1062 | 1055R | ||||||||||||
| PBE1PBE | 1031 | |||||||||||||
| TPSSh | 998 | 1000 | 1039 | 996 | ||||||||||
| wB97X-D | 1013 | 1029 | 1023 | 1001 | 1013 | 1023 | 1026 | 1021 | ||||||
| B97D3 | 960 | 959 | 962 | 925 | 949 | 930 | 951 | 948 | 953R | |||||
| 3-21G | 3-21G* | 6-31G* | 6-31+G** | 6-311G* | 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 | 943 | 915 | 922 | ||||||||||
| MP2=FULL | 965 | |||||||||||||
| MP3=FULL | 1092 | 1110 | ||||||||||||
| B2PLYP | 952 | |||||||||||||
| B2PLYP=FULLultrafine | 966R | 937R | 958R | 954 | ||||||||||
| Configuration interaction | CISD | dnf | ||||||||||||
| 3-21G | 3-21G* | 6-31G* | 6-31+G** | 6-311G* | 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 | 1162 | ||||||||
| density functional | B3LYP | 999 | ||||||||
| PBEPBE | 952 | |||||||||
| Moller Plesset perturbation | MP2 | 944 |
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