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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 |
---|---|---|
PM6 | 554 | |
composite | G2 | 374 |
G3 | 4 | |
G3B3 | 44 | |
G4 | 55 | |
CBS-Q | 374 |
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 | cc-pV(T+d)Z | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 225 | 383 | 381 | 371 | 374 | 374 | 372 | dnf | 4 | 374 | dnf | 3 | 2 | 3 | 3 | 2 | 3 | dnf | 3 | |
density functional | LSDA | 342 | 153 | 153 | 116 | 121 | 121 | 121 | 120 | 120 | 126 | 108 | 120 | 120 | 120 | 120 | 120 | ||||
BLYP | 309 | 37 | 100 | 32 | 49 | 49 | 49 | 50 | 50 | 62 | dnf | 50 | 49 | 51 | |||||||
B1B95 | 296 | 101 | 63 | 72 | 73 | 73 | 71 | 71 | 77 | 36 | 71 | 69 | 71 | 69 | 69 | ||||||
B3LYP | 299 | 40 | 90 | 31 | 44 | 44 | 44 | 45 | 45 | 55 | 47 | 1 | 46 | 44 | 44 | 47 | 46 | 44 | |||
B3LYPultrafine | 45 | 3 | 47 | 45 | 48 | 45 | |||||||||||||||
B3PW91 | 309 | 63 | 118 | 77 | 87 | 87 | 87 | 85 | 85 | 90 | 55 | 86 | 85 | 87 | |||||||
mPW1PW91 | 153 | 65 | 118 | 79 | 90 | 90 | 90 | 88 | 88 | 93 | 59 | 89 | 88 | 90 | 88 | 88 | |||||
M06-2X | 287 | 49 | 106 | 53 | 76 | 76 | 75 | 74 | 74 | 86 | 70R | 12 | 69 | 64 | 70 | 63 | |||||
PBEPBE | 326 | 90 | 137 | 96 | 104 | 104 | 104 | 103 | 103 | 108 | 103 | 77 | 104 | 102 | 104 | 102 | 102 | ||||
PBEPBEultrafine | 105 | 78 | 104 | 102 | 105 | 102 | |||||||||||||||
PBE1PBE | 311 | 122 | 82 | 93 | 93 | 93 | 91 | 91 | 95 | 62 | 92 | 91 | 93 | 91 | |||||||
HSEh1PBE | 310 | 67 | 123 | 82 | 92 | 92 | 90 | 90 | 96 | 63 | 92 | 90 | 92 | 90 | |||||||
TPSSh | 68 | 112 | 79 | 94 | 94 | 93 | 92 | 95 | 59 | 94 | 93 | 94 | 93 | ||||||||
wB97X-D | 101 | 46 | 45 | 46 | 44 | 45 | 46 | 46 | |||||||||||||
B97D3 | 88 | 97 | 97 | 97 | 98 | 81 | 98 | 98 | 104R | ||||||||||||
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 | cc-pV(T+d)Z | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 222 | 343 | 22 | 328 | 22 | 340 | 24 | 28 | 28 | 341 | 8 | 21 | 42 | 46 | 28 | 42 | 46 | 42 | ||
MP2=FULL | 232 | 344 | 42 | 20 | 24 | 24 | 346 | 31 | 31 | 60 | 8 | 22 | 60 | 59 | 30 | 65 | 59 | ||||
MP3 | 28 | 29 | 11 | 22 | 48 | ||||||||||||||||
MP3=FULL | 28 | 30 | 12 | 22 | 65 | ||||||||||||||||
MP4 | 30 | 245 | 31 | 31 | 12 | 19 | 50 | 31 | 50 | ||||||||||||
MP4=FULL | 31 | 26 | 34 | 19 | 68 | 32 | 73 | ||||||||||||||
B2PLYP | 28 | 36 | |||||||||||||||||||
B2PLYP=FULLultrafine | 28R | 27R | 45R | 47 | |||||||||||||||||
Configuration interaction | CID | 28 | 27 | 14 | 16 | 18 | |||||||||||||||
CISD | 28 | 28 | 14 | 15 | 17 | ||||||||||||||||
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 | cc-pV(T+d)Z | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | 293 | 31 | 12 | 314 | 14 | dnf | dnf | 15 | 24 | 11 | 15 | 23 | 19 | 26 | 23 | |||||
QCISD(T) | 16 | 21 | 11 | 17 | 41 | 25 | 42 | ||||||||||||||
Coupled Cluster | CCD | 27 | 31 | 13 | 328 | 15 | 16 | dnf | 15 | 26 | 11 | 15 | 25 | 29 | 20 | 28 | 29 | ||||
CCSD | 315 | 15 | 11 | 15 | 23 | 27 | 19 | 26 | 28 | ||||||||||||
CCSD=FULL | 18 | 11 | 17 | 45 | 34 | 23 | 52 | 37 | |||||||||||||
CCSD(T) | 16 | 294 | 21 | 41 | 11 | 17 | 41 | 44 | 25 | 38 | 47 | 41 | |||||||||
CCSD(T)=FULL | 18 | 12 | 19 | 61 | 27 | 67 | 62 | ||||||||||||||
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 | cc-pV(T+d)Z | daug-cc-pVTZ |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | dnf | 3 | 3 | 3 | 2 | dnf | 2 | ||
density functional | B1B95 | 66 | 75 | |||||||
B3LYP | 37 | 46 | 37 | 47 | 43 | 31 | 42 | |||
PBEPBE | 100 | |||||||||
Moller Plesset perturbation | MP2 | 17 | 27 | dnf | 32 | dnf | 19 | 33 |
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