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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 | dnf |
|---|---|---|
| PM3 | 2218R | |
| PM6 | 2282 | |
| composite | G2 | 2252R |
| G3 | 2295R | |
| G3B3 | 2161 | |
| G3MP2 | 2295R | |
| G4 | 2163 | |
| CBS-Q | 2241R |
| CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 2125R | 2171R | 2127R | 2143R | 2269R | 2277R | |||
| ROHF | 2270 | 2277 | ||||||||
| density functional | LSDA | 2097R | ||||||||
| BLYP | 2039R | 2056R | ||||||||
| B1B95 | 2152R | 2169R | ||||||||
| B3LYP | 2018 | 2039 | 2033 | 2048 | 2114R | 2130R | ||||
| B3LYPultrafine | 2114R | 2130R | ||||||||
| B3PW91 | 2135R | 2154R | ||||||||
| mPW1PW91 | 2156R | 2172R | ||||||||
| M06-2X | 2180R | 2194R | ||||||||
| PBEPBE | 2070R | 2086R | ||||||||
| PBEPBEultrafine | 2070R | 2086R | ||||||||
| PBE1PBE | 2152R | 2169R | ||||||||
| HSEh1PBE | 2148R | 2164R | ||||||||
| TPSSh | 2137R | 2156R | ||||||||
| wB97X-D | 2077R | 2105R | 2078R | 2102R | 2172R | 2186R | ||||
| B97D3 | 2055R | 2078R | ||||||||
| Moller Plesset perturbation | MP2 | 2068 | 2109 | 2080 | 2090 | 2279R | 2233R | |||
| MP2=FULL | 2302R | 2216R | ||||||||
| ROMP2 | 2295 | 2253 | ||||||||
| MP3 | 2239 | |||||||||
| MP3=FULL | 2260 | |||||||||
| MP4 | 2222 | |||||||||
| MP4=FULL | 2244 | |||||||||
| B2PLYP | 2177R | 2178R | ||||||||
| B2PLYP=FULL | 2184R | 2174R | ||||||||
| B2PLYP=FULLultrafine | 2184R | 2174R | ||||||||
| Configuration interaction | CID | 2246 | 2219 | |||||||
| CISD | 2240 | 2214 | ||||||||
| Quadratic configuration interaction | QCISD | 2213 | 2171 | |||||||
| QCISD(T) | 2200 | 2156 | ||||||||
| QCISD(T)=FULL | 2220 | 2142 | ||||||||
| Coupled Cluster | CCD | 2223 | 2181 | |||||||
| CCSD | 2213 | 2171 | ||||||||
| CCSD=FULL | 2234 | 2159 | ||||||||
| CCSD(T) | 2199 | 2161 | ||||||||
| CCSD(T)=FULL | 2219 | 2142 |
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