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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 | AM1 | 2388 |
|---|---|---|
| PM3 | 2234 | |
| PM6 | 2265 | |
| composite | G2 | 1982 |
| G3 | 1982 | |
| G3B3 | 2160 | |
| G3MP2 | 1982 | |
| G4 | 2143 | |
| CBS-Q | 1992 | |
| molecular mechanics | DREIDING | 1958 |
| CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 1640 | 1899 | 1640 | 1921 | 1685 | 1684 | 2023 | ||
| ROHF | 2456 | |||||||||
| density functional | BLYP | 2075 | ||||||||
| B1B95 | 2043 | 2181 | 2183 | |||||||
| B3LYP | 1996 | 2118 | 1984 | 2087 | 2034 | 2032 | 2155 | |||
| B3LYPultrafine | 2155 | |||||||||
| B3PW91 | 2167 | |||||||||
| mPW1PW91 | 2185 | |||||||||
| M06-2X | 2245 | |||||||||
| PBEPBE | 2094 | |||||||||
| PBEPBEultrafine | 2094 | |||||||||
| PBE1PBE | 2184 | |||||||||
| HSEh1PBE | 2184 | |||||||||
| TPSSh | 2131 | |||||||||
| wB97X-D | 2015 | 2152 | 2015 | 2141 | 2074 | 2073 | 2185 | |||
| B97D3 | 2096 | |||||||||
| Moller Plesset perturbation | MP2 | 2329 | 2774 | 2385 | 2793 | 2442 | 2444 | 2897 | ||
| MP2=FULL | 2902 | |||||||||
| ROMP2 | 1815 | |||||||||
| MP3 | 2711 | |||||||||
| MP3=FULL | 2717 | |||||||||
| MP4 | 2720 | |||||||||
| MP4=FULL | 2726 | |||||||||
| B2PLYP | 2083 | |||||||||
| B2PLYP=FULL | 2084 | |||||||||
| B2PLYP=FULLultrafine | 2084 | |||||||||
| Configuration interaction | CID | 2641 | ||||||||
| CISD | 2447 | |||||||||
| Quadratic configuration interaction | QCISD | 2180 | ||||||||
| QCISD(T) | 2108 | |||||||||
| QCISD(T)=FULL | 2113 | |||||||||
| QCISD(TQ) | 2001 | |||||||||
| QCISD(TQ)=FULL | 2007 | |||||||||
| Coupled Cluster | CCD | 2698 | ||||||||
| CCSD | 2162 | |||||||||
| CCSD=FULL | 2170 | |||||||||
| CCSD(T) | 2118 | |||||||||
| CCSD(T)=FULL | 2126 |
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