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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 | 344 |
---|---|---|
composite | G2 | 95 |
G3 | 95 | |
G3B3 | 179 | |
G4 | 182 | |
CBS-Q | 95 |
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 | 505 | 104 | 143 | 77 | 95 | 95 | 98 | 103 | 103 | 100 | dnf | 98 | 103 | 104 | 98 | 103 | 104 | 103 | |
ROHF | 104 | 143 | 77 | 95 | 95 | 98 | 103 | 103 | dnf | 98 | 103 | 104 | 98 | 103 | 104 | |||||
density functional | LSDA | 481 | 236 | 236 | 212 | 212 | 212 | 212 | 216 | 216 | 215 | 207 | 214 | 216 | 214 | 216 | ||||
BLYP | 468 | 204 | 215 | 177 | 179 | 179 | 180 | 185 | 185 | 182 | 165 | 182 | 185 | |||||||
B1B95 | 481 | 195 | 175 | 176 | 176 | 176 | 179 | 179 | 177 | 160 | 179 | 177 | dnf | 178 | ||||||
B3LYP | 477 | 203 | 214 | 178 | 179 | 179 | 181 | 185 | 185 | 182 | 161 | 182 | 184 | 186 | 183 | 185 | 185 | |||
B3LYPultrafine | 181 | 186 | ||||||||||||||||||
B3PW91 | 482 | 209 | 219 | 191 | 192 | 192 | 192 | 195 | 195 | 193 | 174 | 193 | 194 | |||||||
mPW1PW91 | 486 | 214 | 223 | 197 | 197 | 197 | 198 | 200 | 200 | 198 | 178 | 198 | 200 | 198 | 200 | |||||
M06-2X | 475 | 227 | 206 | 199 | 195 | 195 | 197 | 195 | 195 | 196 | 194R | 186 | 205 | 206 | 205 | 205 | ||||
PBEPBE | 477 | 220 | 230 | 202 | 202 | 202 | 203 | 206 | 206 | 204 | 191 | 204 | 206 | 204 | 206 | |||||
PBE1PBE | 487 | 225 | 199 | 199 | 199 | 200 | 202 | 202 | 200 | 181 | 200 | 202 | 200 | 202 | ||||||
HSEh1PBE | 485 | 214 | 223 | 199 | 199 | 199 | 202 | 202 | 200 | 182 | 201 | 202 | 201 | 202 | ||||||
TPSSh | 215 | 215 | 216 | 217 | ||||||||||||||||
wB97X-D | 226 | 185 | 185 | 187 | 143 | 185 | 190 | 191 | ||||||||||||
B97D3 | 317 | 314 | 314 | 315 | 316 | 302 | 315 | 315 | 319R | |||||||||||
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 | 512 | 83 | 152 | dnf | 109 | 109 | 112 | 120 | 121 | 126 | dnf | 118 | 134 | 142 | 117 | 134 | 141 | ||
MP2=FULL | 515 | 88 | 156 | dnf | 122 | 122 | 124 | 121 | 121 | 165 | dnf | 130 | 159 | 173 | 131 | 170 | 176 | |||
ROMP2 | 503 | 138 | 29 | 105 | 105 | 107 | 109 | 109 | 115 | dnf | 112 | 120 | 110 | |||||||
MP3 | 125 | |||||||||||||||||||
MP3=FULL | 138 | 139 | ||||||||||||||||||
MP4 | dnf | 140 | 151 | 165 | ||||||||||||||||
B2PLYP=FULLultrafine | 170R | 173R | 179R | 182 | ||||||||||||||||
Configuration interaction | CID | dnf | 167 | dnf | 132 | 144 | ||||||||||||||
CISD | 99 | 177 | 66 | 154 | 162 | |||||||||||||||
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 | 101 | 178 | 68 | 156 | 156 | 158 | 164 | 164 | 169 | 91 | 166 | 175 | 165 | 175 | |||||
QCISD(T) | 164 | 96 | 172 | 183 | 171 | 183 | ||||||||||||||
Coupled Cluster | CCD | dnf | 167 | dnf | 132 | 132 | 134 | 144 | 144 | 148 | 86 | 142 | 155 | 140 | 155 | |||||
CCSD | 154 | 164 | 173 | |||||||||||||||||
CCSD(T) | 162 | 95 | 171 | 182 | 185 | 170 | 182 | 185 | ||||||||||||
CCSD(T)=FULL | 170 | 98 | 178 | 197 | 209 | 178 | 205 | 211 | ||||||||||||
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 | 31 | 64 | 81 | 102 | 112 | 85 | 91 | ||
density functional | B3LYP | 161 | 167 | 173 | 179 | 198 | 178 | 178 | ||
PBEPBE | 199 | |||||||||
Moller Plesset perturbation | MP2 | dnf | 61 | dnf | 120 | 58 | dnf | 99 |
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