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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 | 9 |
---|---|---|
composite | G2 | 78 |
G3 | 78 | |
G3B3 | 152 | |
G4 | 171 | |
CBS-Q | 56 |
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 | 6 | 14i1 | 14i1 | dnf | 78 | 78 | 27 | 47 | 47 | 113 | 16 | 48 | 31 | 16 | 8 | 7 | 7 | 20 | |
density functional | LSDA | 19 | 28 | 28 | 177 | 195 | 195 | 95 | 146 | 146 | 205 | 171 | 110 | 101 | 92 | |||||
BLYP | 36 | 44 | 44 | dnf | 160 | 160 | 22 | 88 | 88 | 182 | dnf | 75 | ||||||||
B1B95 | 10 | dnf | dnf | 299 | 266 | 266 | 11 | 176 | 176 | 229 | 262 | 144 | 102 | 63 | ||||||
B3LYP | 31 | 40 | 40 | 133 | 152 | 152 | 41 | 87 | 87 | 171 | 44 | 121 | 75 | 45 | 26 | 42 | 29 | |||
B3LYPultrafine | 132 | 11i1 | ||||||||||||||||||
B3PW91 | 7 | 30 | 30 | 12i1 | 57 | 57 | 15 | 32 | 32 | 135 | 15 | 25 | ||||||||
mPW1PW91 | 26 | 20 | 20 | 98 | 121 | 121 | 14 | 70 | 70 | 141 | 80 | 66 | 33 | 34 | ||||||
M06-2X | 49 | 159 | 228 | 136 | 90 | 90 | 141 | 145 | 145 | 128 | 53R | 149 | 61 | 142 | 106 | |||||
PBEPBE | 32 | 22 | 22 | 126 | 144 | 144 | 42 | 111 | 111 | 169 | 122 | 75 | 46 | 51 | ||||||
HSEh1PBE | 24 | 33 | 33 | 113 | 130 | 130 | 107 | 107 | 152 | 109 | 68 | 38 | 56 | |||||||
TPSSh | 145 | 55 | 146 | 90 | ||||||||||||||||
wB97X-D | 89 | 46 | 58 | 85 | 50 | 58 | 45 | 48 | ||||||||||||
B97D3 | 49 | 100 | 35 | 87 | 43 | 47 | 82 | 31 | 34R | |||||||||||
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 | 67 | 67 | 64 | 105 | 106 | 34 | 61 | 61 | 140 | 24 | 63 | 46 | 29 | 24 | 29 | 23 | ||
MP2=FULL | dnf | 67 | 67 | 65 | 106 | 106 | 36 | 61 | 61 | 141 | 63 | 46 | 30 | 25 | 34 | 23 | ||||
MP3 | 101 | |||||||||||||||||||
MP3=FULL | 102 | 37 | ||||||||||||||||||
MP4 | 65 | 105 | 61 | 46 | ||||||||||||||||
B2PLYP=FULLultrafine | 133R | 104R | 63R | 33 | ||||||||||||||||
Configuration interaction | CID | dnf | dnf | dnf | 99 | 57 | ||||||||||||||
CISD | dnf | dnf | 100 | 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 | 103 | 103 | 35 | 59 | 59 | 138 | 60 | 43 | 25 | 31 | |||||||||
QCISD(T) | 104 | 61 | 45 | |||||||||||||||||
Coupled Cluster | CCD | 15i1 | 15i1 | 61 | 101 | 101 | 34 | 58 | 58 | 136 | 60 | 43 | 24 | 30 | ||||||
CCSD | 102 | 60 | 43 | |||||||||||||||||
CCSD(T) | 104 | 61 | 45 | 28 | 26 | 33 | 26 | |||||||||||||
CCSD(T)=FULL | 105 | 61 | 45 | 28 | 26 | 27 | ||||||||||||||
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 | 20 | 22 | 29 | 29 | 16 | ||||
density functional | B3LYP | 28 | 43 | 80 | 80 | 44 | ||||
PBEPBE | 59 | |||||||||
Moller Plesset perturbation | MP2 | 26 | 29 | 37 | 37 | 27 |
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