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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 | 461 | |
| PM6 | 337 | |
| composite | G2 | 223 |
| G3 | 212 | |
| G3B3 | 188 | |
| G4 | 207 | |
| CBS-Q | 219 |
| 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-pVDZ | daug-cc-pVTZ | ||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 260R | 189R | 229R | 193R | 223R | 223R | 219R | 210R | 210R | 242R | 213R | 211R | 210R | 213R | 213R | 211R | 213R | 213R | 211R | 213R |
| ROHF | 202 | 234 | 204 | 226 | 226 | 223 | 214 | 214 | 216 | 216 | 215 | 217 | 216 | 214 | 216 | 216 | 214 | 216 | |||
| density functional | LSDA | 466 | 239 | 232 | 232 | 229 | 222 | 222 | 247 | 222 | 222 | 223 | 220 | 223 | |||||||
| BLYP | 441R | 202R | 220R | 197R | 204R | 204R | 201R | 197R | 197R | 221R | 197R | 197R | 197R | 198R | 196R | 198R | 196R | 198R | |||
| B1B95 | dnf | 233R | 233R | 211R | 227R | 227R | 223R | 216R | 216R | 243R | 217R | 215R | 216R | 216R | 215R | 215R | 215R | 215R | |||
| B3LYP | 436R | 206R | 227R | 204R | 215R | 215R | 211R | 207R | 207R | 232R | 208R | 207R | 207R | 208R | 206R | 205R | 207R | 207R | 205R | 207R | |
| B3LYPultrafine | 206R | 215R | 215R | 211R | 207R | 232R | 208R | 207R | 207R | 208R | 205R | 207R | 205R | 207R | |||||||
| B3PW91 | 434R | 208 | 231 | 209 | 222 | 222 | 218 | 213 | 213R | 239R | 214R | 213R | 213 | 214 | 212R | 213R | 212R | 213R | |||
| mPW1PW91 | 430R | 209R | 232R | 210R | 225R | 225R | 221R | 215R | 215R | 241R | 216R | 215R | 215R | 216R | 214R | 215R | 214R | 215R | |||
| M06-2X | 499R | 215R | 237R | 209R | 226R | 226R | 223R | 217R | 217R | 242R | 217R | 217R | 216R | 216R | 215R | 216R | 215R | 216R | |||
| PBEPBE | dnf | 253R | 226R | 204R | 215R | 215R | 211R | 207R | 207R | 231R | 208R | 207R | 207R | 208R | 206R | 207R | 206R | 207R | |||
| PBEPBEultrafine | 253R | 215R | 215R | 211R | 207R | 231R | 208R | 207R | 207R | 208R | 206R | 207R | 206R | 207R | |||||||
| PBE1PBE | 406R | 233R | 233R | 210R | 225R | 225R | 221R | 215R | 215R | 242R | 216R | 215R | 215R | 216R | 214R | 216R | 214R | 216R | |||
| HSEh1PBE | 405R | 209R | 233R | 210R | 224R | 224R | 220R | 214R | 214R | 241R | 215R | 214R | 214R | 215R | 213R | 215R | 213R | 215R | |||
| TPSSh | 441R | 207R | 229R | 207R | 220R | 220R | 216R | 211R | 211R | 237R | 212R | 211R | 211R | 212R | 211R | 210R | 212R | 211R | 210R | 212R | |
| wB97X-D | 518R | 211R | 243R | 214R | 230R | 230R | 227R | 220R | 220R | 245R | 221R | 221R | 219R | 221R | 220R | 218R | 220R | 220R | 218R | 220R | |
| B97D3 | 409R | 190R | 211R | 192R | 201R | 201R | 199R | 196R | 196R | 217R | 196R | 194R | 194R | 196R | 195R | 193R | 196R | 196R | 193R | 196R | |
| 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-pVDZ | daug-cc-pVTZ | ||
| Moller Plesset perturbation | MP2 | 317R | 202R | 237R | 202R | 221R | 221R | 217R | 212R | 212R | 246R | 217R | 220R | 220R | 227R | 226R | 214R | 225R | 229R | 214R | 226R |
| MP2=FULL | 317R | 202R | 239R | 202R | 227R | 227R | 223R | 216R | 216R | 262R | 225R | 221R | 221R | 233R | 224R | 216R | 233R | 231R | 215R | 235R | |
| ROMP2 | 886 | 240 | 240 | 200 | 224 | 224 | 220 | 214 | 214 | 248 | 219 | 223 | 222 | 229 | 217 | 216 | 227 | ||||
| MP3 | 217 | 213 | 216 | 216 | 223 | ||||||||||||||||
| MP3=FULL | 223 | 218 | 216 | 218 | 227 | ||||||||||||||||
| MP4 | 198 | 215 | 207 | 216 | 215 | 224 | 209 | 221 | |||||||||||||
| MP4=FULL | 199 | 221 | 211 | 217 | 229 | 211 | 228 | ||||||||||||||
| B2PLYP | 474R | 203R | 232R | 202R | 219R | 219R | 215R | 210R | 210R | 238R | 212R | 213R | 212R | 215R | 210R | 214R | 209R | 214R | |||
| B2PLYP=FULL | 475R | 203R | 232R | 202R | 220R | 220R | 217R | 211R | 211R | 243R | 214R | 213R | 213R | 216R | 210R | 215R | 210R | 216R | |||
| B2PLYP=FULLultrafine | 475R | 203R | 232R | 202R | 220R | 220R | 217R | 211R | 211R | 243R | 214R | 213R | 213R | 216R | 210R | 215R | 210R | 216R | |||
| Configuration interaction | CID | 196 | 233 | 195 | 217 | 209 | 217 | 215 | 224 | 210 | 223 | ||||||||||
| CISD | 190 | 233 | 190 | 217 | 208 | 216 | 214 | 225 | 210 | 224 | |||||||||||
| 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-pVDZ | daug-cc-pVTZ | ||
| Quadratic configuration interaction | QCISD | 184 | 231 | 184 | 214 | 214 | 210 | 205 | 205 | 243 | 214 | 213 | 212 | 222 | 207 | 220 | 206 | 221 | |||
| QCISD(T) | 212 | 203 | 212 | 211 | 210 | 221 | 206 | 218 | 205 | 219 | |||||||||||
| QCISD(T)=FULL | 217 | 214 | 218 | 212 | 226 | 219 | 207 | 224 | 224 | 206 | |||||||||||
| QCISD(TQ) | 211 | 208 | 210 | 219 | dnf | 205 | 217 | dnf | |||||||||||||
| QCISD(TQ)=FULL | 217 | 213 | 211 | dnf | dnf | dnf | dnf | ||||||||||||||
| Coupled Cluster | CCD | 195 | 232 | 194 | 216 | 216 | 212 | 207 | 207 | 245 | 216 | 215 | 214 | 223 | 209 | 221 | 208 | 221 | |||
| CCSD | 214 | 214 | 211 | 206 | 206 | 244 | 214 | 214 | 212 | 222 | 223 | 208 | 220 | 225 | 207 | 221 | |||||
| CCSD=FULL | 220 | 258 | 220 | 214 | 214 | 227 | 221 | 209 | 226 | 227 | 208 | 228 | |||||||||
| CCSD(T) | 212 | 212 | 209 | 204 | 204 | 242 | 213 | 212 | 211 | 221 | 221 | 206 | 218 | 223 | 205 | 219 | |||||
| CCSD(T)=FULL | 218 | 219 | 212 | 213 | 226 | 219 | 208 | 225 | 224 | 207 | 227 | ||||||||||
| 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-pVDZ | daug-cc-pVTZ |
| CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 192R | 192R | 132R | 148R | 211R | 214R | |||
| ROHF | 215 | 218 | ||||||||
| density functional | LSDA | 218R | ||||||||
| BLYP | 195R | 199R | ||||||||
| B1B95 | 213R | 216R | ||||||||
| B3LYP | 197R | 197R | 228R | 227R | 205R | 208R | ||||
| B3LYPultrafine | 205R | 208R | ||||||||
| B3PW91 | 210R | 214R | ||||||||
| mPW1PW91 | 213R | 216R | ||||||||
| M06-2X | 213R | 219R | ||||||||
| PBEPBE | 204R | 209R | ||||||||
| PBEPBEultrafine | 204R | 209R | ||||||||
| PBE1PBE | 213R | 217R | ||||||||
| HSEh1PBE | 212R | 216R | ||||||||
| TPSSh | 209R | 212R | ||||||||
| wB97X-D | 251R | 251R | 240R | 238R | 218R | 223R | ||||
| B97D3 | 193R | 196R | ||||||||
| Moller Plesset perturbation | MP2 | 213R | 213R | 259R | 258R | 226R | 229R | |||
| MP2=FULL | 228R | 232R | ||||||||
| ROMP2 | 228 | 231 | ||||||||
| MP3 | 222 | |||||||||
| MP3=FULL | 223 | |||||||||
| MP4 | 223 | |||||||||
| MP4=FULL | 225 | |||||||||
| B2PLYP | 213R | 216R | ||||||||
| B2PLYP=FULL | 213R | 217R | ||||||||
| B2PLYP=FULLultrafine | 213R | 217R | ||||||||
| Configuration interaction | CID | 223 | 228 | |||||||
| CISD | 224 | 228 | ||||||||
| Quadratic configuration interaction | QCISD | 221 | 225 | |||||||
| QCISD(T) | 220 | 224 | ||||||||
| QCISD(T)=FULL | 221 | 226 | ||||||||
| Coupled Cluster | CCD | 222 | 226 | |||||||
| CCSD | 221 | 225 | ||||||||
| CCSD=FULL | 222 | 228 | ||||||||
| CCSD(T) | 220 | 224 | ||||||||
| CCSD(T)=FULL | 221 | 226 |
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