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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 | 2207 |
|---|
| STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | daug-cc-pVTZ | ||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 2419 | 2044 | 2260 | 2098 | 2285 | 2280 | 2279 | 2226 | 2255 | 2265 | 2259 | 2244 | 2258 | 2251 | 2252 | 2244 | 2250 | 2251 | 2249 |
| density functional | LSDA | 2189 | 1878 | 2049 | 1923 | 2061 | 2075 | 2071 | 2012 | 2065 | 2085 | 2065 | 2072 | 2055 | 2070 | |||||
| BLYP | 2120 | 1854 | 2014 | 1889 | 2040 | 2036 | 1976 | 2029 | 2046 | 2022 | 2038 | 2019 | ||||||||
| B1B95 | 2219 | 2134 | 1986 | 2158 | 2160 | 2157 | 2095 | 2145 | 2158 | 2141 | 2154 | 2141 | ||||||||
| B3LYP | 2199 | 1914 | 2087 | 1954 | 2110 | 2114 | 2111 | 2052 | 2099 | 2115 | 2114 | 2090 | 2095 | 2107 | 2104 | 2089 | 2106 | 2103 | ||
| B3LYPultrafine | 2107 | 2109 | ||||||||||||||||||
| B3PW91 | 2220 | 1935 | 2113 | 1977 | 2131 | 2144 | 2141 | 2078 | 2128 | 2145 | 2125 | 2130 | 2114 | |||||||
| mPW1PW91 | 2240 | 1952 | 2133 | 1995 | 2152 | 2163 | 2160 | 2098 | 2146 | 2163 | 2143 | 2146 | 2131 | |||||||
| M06-2X | 2233 | 2158 | 2147R | |||||||||||||||||
| PBEPBE | 2154 | 1882 | 2055 | 1920 | 2063 | 2081 | 2077 | 2013 | 2068 | 2085 | 2078 | 2063 | 2072 | 2056 | 2069 | |||||
| PBEPBEultrafine | 2069 | |||||||||||||||||||
| PBE1PBE | 2153 | |||||||||||||||||||
| HSEh1PBE | 1951 | 2148 | 2156 | 2142 | ||||||||||||||||
| B97D3 | 2914 | 2063 | 2090R | |||||||||||||||||
| STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | daug-cc-pVTZ | ||
| Moller Plesset perturbation | MP2 | 2304 | 1923 | 2175 | 1971 | 2237 | 2232 | 2215 | 2202 | 2199 | 2206 | 2191 | 2188 | 2168 | 2183 | |||||
| MP2=FULL | 1922 | 2186 | 2243 | 2238 | 2117 | 2212 | 2211 | 2184 | 2172 | |||||||||||
| MP3 | 2165 | |||||||||||||||||||
| MP3=FULL | 2164 | 2224 | ||||||||||||||||||
| MP4 | 1867 | 2143 | 2066 | 2160 | ||||||||||||||||
| B2PLYP | 2144 | |||||||||||||||||||
| B2PLYP=FULLultrafine | 2147R | 2149R | 2144R | 2142 | ||||||||||||||||
| Configuration interaction | CID | 2170 | 2101 | 2194 | ||||||||||||||||
| CISD | 1864 | 2163 | 2190 | |||||||||||||||||
| STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | daug-cc-pVTZ | ||
| Quadratic configuration interaction | QCISD | 1850 | 1901 | 2140 | 2201 | 2196 | 2069 | 2174 | 2165 | |||||||||||
| QCISD(T) | 2125 | 2191 | 2186 | 2050 | 2162 | 2152 | ||||||||||||||
| Coupled Cluster | CCD | 1865 | 2149 | 2210 | 2206 | 2077 | 2183 | 2172 | ||||||||||||
| CCSD | 2141 | 2202 | 2197 | 2067 | 2172 | 2166 | ||||||||||||||
| CCSD(T) | 2125 | 2192 | 2186 | 2050 | 2144 | 2162 | 2152 | |||||||||||||
| STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | daug-cc-pVTZ |
| CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 2109 | 2278 | 2098 | 2245 | 2098 | 2061 | |||
| density functional | B1B95 | 1969 | 2117 | 1960 | 2093 | 1965 | 1955 | |||
| B3LYP | 1947 | 2099 | 1937 | 2075 | 1943 | 1919 | ||||
| Moller Plesset perturbation | MP2 | 1985 | 2180 | 1968 | 2141 | 1990 | 1944 |
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