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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 | 1883R |
|---|---|---|
| PM6 | 2012 |
| STO-3G | 3-21G | 3-21G* | ||
|---|---|---|---|---|
| hartree fock | HF | 2538R | 2136R | 2224R |
| ROHF | 2149 | 2229 | ||
| density functional | BLYP | 2237R | 1917R | 2003R |
| B1B95 | 2350R | 2139R | 2139R | |
| B3LYP | 2322R | 1997R | 2087R | |
| B3LYPultrafine | 1997R | |||
| B3PW91 | 2335R | 2018 | 2112 | |
| mPW1PW91 | 2353R | 2039R | 2133R | |
| M06-2X | 2504R | 2067R | 2126R | |
| PBEPBE | 2260R | 1947R | 2042R | |
| PBEPBEultrafine | 1947R | |||
| PBE1PBE | 2356R | 2131R | 2131R | |
| HSEh1PBE | 2349R | 2025R | 2122R | |
| TPSSh | 2358R | 2020R | 2115R | |
| wB97X-D | 2320R | 2070R | 2160R | |
| B97D3 | 2231R | 1935R | 2028R | |
| STO-3G | 3-21G | 3-21G* | ||
| Moller Plesset perturbation | MP2 | 2429R | 2052R | 2137R |
| MP2=FULL | 2429R | 2052R | 2137R | |
| ROMP2 | 2429 | 2143 | 2143 | |
| B2PLYP | 2376R | 2024R | 2116R | |
| B2PLYP=FULL | 2376R | 2024R | 2116R | |
| B2PLYP=FULLultrafine | 2376R | 2024R | 2116R | |
| Configuration interaction | CID | 1960 | 2081 | |
| CISD | 1928 | 2069 | ||
| STO-3G | 3-21G | 3-21G* | ||
| Quadratic configuration interaction | QCISD | 1916 | 2038 | |
| Coupled Cluster | CCD | 1952 | 2055 | |
| STO-3G | 3-21G | 3-21G* |
| CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 2109R | 2150R | 2154R | 2203R | 2251R | 2255R | |||
| ROHF | 2257 | 2259 | ||||||||
| density functional | LSDA | 2098R | ||||||||
| BLYP | 2030R | 2034R | ||||||||
| B1B95 | 2155R | 2158R | ||||||||
| B3LYP | 1983R | 2006R | 2037R | 2090R | 2112R | 2115R | ||||
| B3LYPultrafine | 2112R | 2115R | ||||||||
| B3PW91 | 2136R | 2138R | ||||||||
| mPW1PW91 | 2155R | 2157R | ||||||||
| M06-2X | 2159R | 2160R | ||||||||
| PBEPBE | 2063R | 2066R | ||||||||
| PBEPBEultrafine | 2063R | 2066R | ||||||||
| PBE1PBE | 2151R | 2154R | ||||||||
| HSEh1PBE | 2143R | 2145R | ||||||||
| TPSSh | 2132R | 2136R | ||||||||
| wB97X-D | 2003R | 2039R | 2076R | 2122R | 2170R | 2174R | ||||
| B97D3 | 2046R | 2048R | ||||||||
| Moller Plesset perturbation | MP2 | 2024R | 2062R | 2072R | 2113R | 2231R | 2240R | |||
| MP2=FULL | 2239R | 2261R | ||||||||
| ROMP2 | 2234 | 2246 | ||||||||
| MP3 | 2198 | |||||||||
| MP3=FULL | 2209 | |||||||||
| MP4 | 2173 | |||||||||
| MP4=FULL | 2181 | |||||||||
| B2PLYP | 2162R | 2166R | ||||||||
| B2PLYP=FULL | 2164R | 2169R | ||||||||
| B2PLYP=FULLultrafine | 2164R | 2169R | ||||||||
| Configuration interaction | CID | 2208 | 2253 | |||||||
| CISD | 2201 | 2249 | ||||||||
| Quadratic configuration interaction | QCISD | 2166 | 2180 | |||||||
| QCISD(T) | 2150 | 2156 | ||||||||
| QCISD(T)=FULL | 2158 | 2177 | ||||||||
| Coupled Cluster | CCD | 2181 | 2193 | |||||||
| CCSD | 2167 | 2182 | ||||||||
| CCSD=FULL | 2174 | 2201 | ||||||||
| CCSD(T) | 2150 | 2156 | ||||||||
| CCSD(T)=FULL | 2158 | 2177 |
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