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 | PM3 | |
---|---|---|
composite | G2 | 6 |
CBS-Q | -8 |
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 | aug-cc-pVTZ | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | -217 | -187 | -187 | -181 | -166 | -155 | -112 | -112 | -162 | -152 | -155 | |||||
ROHF | -567 | -175 | -175 | -167 | -151 | -150 | -138 | -93 | -93 | -145 | |||||||
density functional | LSDA | 775 | -10 | -10 | -14 | 2 | 3 | 6 | -3 | -3 | 14 | ||||||
BLYP | -18 | -18 | -22 | -10 | -9 | -5 | -9 | -8 | -0 | ||||||||
B1B95 | -177 | -44 | -51 | -35 | -35 | -29 | -24 | -24 | -24 | ||||||||
B3LYP | -161 | -39 | -39 | -47 | -33 | -32 | -27 | -24 | -24 | -24 | -30 | ||||||
B3LYPultrafine | -33 | -26 | |||||||||||||||
B3PW91 | -164 | -52 | -52 | -60 | -47 | -46 | -41 | -36 | -35 | -37 | |||||||
mPW1PW91 | 557 | -60 | -60 | -68 | -55 | -54 | -49 | -42 | -42 | -45 | |||||||
M06-2X | -65 | -53 | |||||||||||||||
PBEPBE | -26 | -26 | -32 | -19 | -18 | -15 | -18 | -17 | -8 | ||||||||
PBE1PBE | -51 | ||||||||||||||||
HSEh1PBE | -56 | -50 | -45 | -45 | |||||||||||||
TPSSh | -42 | -38 | -39 | ||||||||||||||
wB97X-D | -59 | -46 | -38 | -32 | -39 | -38 | -37 | -35 | |||||||||
B97D3 | -11 | -6 | -8 | -10 | -6 | -10 | -7 | -7 | |||||||||
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 | aug-cc-pVTZ | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | -449 | -71 | -71 | -78 | -50 | -48 | -36 | -51 | -48 | -31 | -52 | |||||
MP2=FULL | -67 | -70 | -70 | -77 | -48 | -47 | -34 | -49 | -45 | -27 | |||||||
ROMP2 | -181 | -178 | -165 | -164 | -154 | -117 | -118 | -160 | |||||||||
MP3 | -58 | -57 | |||||||||||||||
MP3=FULL | -58 | -46 | |||||||||||||||
MP4 | -44 | -28 | -27 | ||||||||||||||
B2PLYP | -36 | -27 | |||||||||||||||
Configuration interaction | CID | -104 | -104 | -108 | -93 | -78 | |||||||||||
CISD | -100 | -100 | -104 | -90 | -76 | ||||||||||||
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 | aug-cc-pVTZ | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | -50 | -50 | -54 | -45 | -44 | -39 | -38 | -35 | -38 | |||||||
QCISD(T) | -26 | ||||||||||||||||
Coupled Cluster | CCD | -63 | -63 | -69 | -56 | -55 | -47 | -49 | -46 | -47 | |||||||
CCSD | -48 | ||||||||||||||||
CCSD(T) | -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 | aug-cc-pVTZ | daug-cc-pVTZ |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | -164 | -166 | -164 | -164 | -155 | ||||
ROHF | -149 | -150 | -148 | -148 | ||||||
density functional | B3LYP | -43 | -41 | -42 | -39 | -28 | ||||
PBEPBE | -15 | |||||||||
Moller Plesset perturbation | MP2 | -65 | -62 | -76 | -58 | -28 | ||||
ROMP2 | -161 | -162 | -159 | -161 |
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