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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 | 10i1 |
|---|---|---|
| composite | G2 | 30 |
| G3 | 30 | |
| G3B3 | 186 | |
| G4 | 4i1 | |
| CBS-Q | 30 |
| 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 | 14 | 115 | 115 | 30 | 46 | 46 | 49 | 60 | 59 | 53 | 19 | 57 | 32 | 14 | 13 | 8 | 7 | 17 | |
| ROHF | 114 | 114 | 30 | 32 | 30 | 49 | 60 | 59 | 19 | 57 | 31 | 14 | 13 | 8 | 7 | |||||
| density functional | LSDA | 1195 | 453 | 453 | 298 | 297 | 286 | 151 | 151 | 248 | 288 | 159 | 291 | 235 | 122 | 178 | ||||
| BLYP | 1152 | 383 | 383 | 181 | 182 | 162 | 84 | 148 | 155 | 152 | 10 | 147 | 151 | |||||||
| B1B95 | 269 | 9 | 90 | 140 | 140 | dnf | dnf | dnf | dnf | dnf | ||||||||||
| B3LYP | 963 | 363 | 363 | 186 | 186 | 174 | 84 | 135 | 142 | 170 | 44 | 169 | 147 | 95 | 41 | 11 | 38 | |||
| B3LYPultrafine | dnf | dnf | dnf | 65 | 118 | 39 | dnf | 110 | 43 | 36 | ||||||||||
| B3PW91 | 32 | 216 | 216 | 13 | 10 | 10 | 82 | 82 | 85 | 26 | 7 | 106 | 7 | |||||||
| mPW1PW91 | 580 | 272 | 272 | 91 | 92 | 93 | 49 | 108 | 119 | 101 | 56 | 146 | 129 | 67 | 67 | |||||
| M06-2X | 115 | dnf | dnf | dnf | dnf | dnf | 120 | dnf | dnf | dnf | dnf | dnf | dnf | dnf | 16i1 | 20 | ||||
| PBEPBE | dnf | dnf | 371 | 244 | 243 | 239 | 79 | 114 | 106 | 236 | 115 | dnf | 125 | 79 | 132 | |||||
| PBEPBEultrafine | dnf | 173 | 166 | 85 | 159 | 87 | 157 | 104 | 81 | 94 | ||||||||||
| PBE1PBE | 625 | 291 | 291 | 203 | 203 | 203 | 98 | 133 | 123 | 206 | 40 | 217 | 124 | 79 | 64 | |||||
| HSEh1PBE | 630 | 291 | 291 | 215 | 213 | 215 | 130 | 115 | 214 | 73 | 224 | 121 | 73 | 61 | ||||||
| TPSSh | 275 | 275 | 179 | 179 | 182 | 109 | 122 | 181 | 66 | 208 | 117 | 90 | 54 | |||||||
| wB97X-D | 223 | 76 | 91 | 55 | 35 | 91 | 39 | 19i1 | ||||||||||||
| B97D3 | 172 | 104 | 80 | 89 | dnf | 71 | 74 | 27 | 11i1R | |||||||||||
| 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 | dnf | dnf | dnf | 64 | dnf | 52 | 84 | 85 | 74 | 25 | 85 | 59 | 52 | 38 | 51 | 47 | |||
| MP2=FULL | dnf | 157 | 157 | 60 | 65 | 70 | 52 | 85 | 86 | 75 | 25 | 87 | 61 | 51 | 40 | 64 | 46 | |||
| ROMP2 | dnf | 156 | 156 | 60 | 64 | 69 | 52 | 85 | 85 | 74 | 25 | 87 | 60 | 38 | ||||||
| MP3 | dnf | 52 | 24 | 79 | 53 | |||||||||||||||
| MP3=FULL | 59 | 52 | 24 | 79 | 55 | |||||||||||||||
| MP4 | 151 | 64 | 86 | dnf | 87 | 62 | 49 | 60 | ||||||||||||
| MP4=FULL | 151 | 64 | 86 | 87 | 64 | 51 | 72 | |||||||||||||
| B2PLYP | dnf | 328 | 328 | 169 | 170 | 168 | 77 | 96 | 91 | 169 | 34 | 172 | 125 | 33 | 39 | |||||
| B2PLYP=FULL | dnf | 328 | 328 | 170 | 170 | 169 | 78 | 96 | 91 | 169 | 34 | 172 | 125 | 35 | 36 | |||||
| B2PLYP=FULLultrafine | 146R | 142R | 97R | 50 | ||||||||||||||||
| Configuration interaction | CID | 57 | ||||||||||||||||||
| 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 | dnf | dnf | dnf | dnf | 52 | 82 | 83 | 72 | 24 | 84 | 58 | 51 | 57 | ||||||
| QCISD(T) | 62 | 54 | dnf | 85 | 60 | 49 | 61 | |||||||||||||
| QCISD(T)=FULL | 62 | 55 | dnf | 85 | 61 | 51 | 69 | |||||||||||||
| QCISD(TQ) | 62 | |||||||||||||||||||
| Coupled Cluster | CCD | dnf | dnf | dnf | 59 | dnf | 51 | 79 | 80 | 71 | 24 | 80 | 55 | 41 | 50 | |||||
| CCSD | 24 | 83 | 57 | 50 | 44 | 57 | 41 | |||||||||||||
| CCSD=FULL | dnf | 24 | 84 | 59 | 50 | 52 | 69 | 40 | ||||||||||||
| CCSD(T) | 62 | dnf | 82 | 59 | 51 | 49 | 61 | 50 | ||||||||||||
| CCSD(T)=FULL | 62 | dnf | 85 | 61 | 52 | 51 | 70 | 51 | ||||||||||||
| 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 | 37 | 23 | 43 | 43 | 18 | ||||
| density functional | B3LYP | 127 | 88 | 139 | 140 | 80 | ||||
| PBEPBE | 138 | |||||||||
| Moller Plesset perturbation | MP2 | 49 | 39 | 37 | 37 | 34 |
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