Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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composite | G1 | -91 |
---|---|---|
G2MP2 | -93 | |
G4 | -78 |
3-21G | 3-21G* | 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 | cc-pV(T+d)Z | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | -170 | -170 | -171 | -171 | ||||||||||
density functional | LSDA | -133 | |||||||||||||
BLYP | -116 | -130 | |||||||||||||
B1B95 | -134 | ||||||||||||||
B3LYP | -117 | -117 | |||||||||||||
B3LYPultrafine | -117 | ||||||||||||||
B3PW91 | -131 | ||||||||||||||
mPW1PW91 | -164 | ||||||||||||||
M06-2X | -117 | -120 | |||||||||||||
PBEPBE | -130 | ||||||||||||||
PBE1PBE | -135 | ||||||||||||||
HSEh1PBE | -126 | -135 | -134 | -135 | |||||||||||
TPSSh | -138 | -138 | -139 | -138 | |||||||||||
wB97X-D | -111 | -118 | -117 | -118 | -118 | -117 | -118 | -118 | |||||||
B97D3 | -133 | -144 | -144 | -145 | -145 | -145 | -145 | -146 | |||||||
3-21G | 3-21G* | 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 | cc-pV(T+d)Z | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | -111 | -111 | -111 | -108 | ||||||||||
MP2=FULL | -108 | -109 | |||||||||||||
MP3 | -114 | ||||||||||||||
MP3=FULL | -114 | -113 | |||||||||||||
B2PLYP | -112 | -110 | |||||||||||||
Coupled Cluster | CCD | -99 | |||||||||||||
CCSD(T) | -105 | ||||||||||||||
3-21G | 3-21G* | 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 | 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 | -171 | ||||||||
density functional | B3LYP | -117 | ||||||||
PBEPBE | -138 | |||||||||
Moller Plesset perturbation | MP2 | -108 |
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