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 | G4 | -215 |
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 | -337 | -338 | -339 | -339 | ||||||||||
density functional | LSDA | -267 | |||||||||||||
BLYP | -266 | -263 | |||||||||||||
B1B95 | -276 | ||||||||||||||
B3LYP | -270 | -269 | |||||||||||||
B3LYPultrafine | -269 | ||||||||||||||
B3PW91 | -286 | ||||||||||||||
mPW1PW91 | -291 | ||||||||||||||
M06-2X | -261 | -258 | |||||||||||||
PBEPBE | -282 | ||||||||||||||
PBE1PBE | -294 | ||||||||||||||
HSEh1PBE | -295 | -293 | -291 | -291 | |||||||||||
TPSSh | -296 | -295 | -295 | -295 | |||||||||||
wB97X-D | -276 | -272 | -270 | -271 | -272 | -270 | -270 | -270 | |||||||
B97D3 | -301 | -295 | -291 | -293 | -290 | -292 | -292 | ||||||||
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 | -291 | -289 | -289 | -281 | ||||||||||
MP2=FULL | -280 | -281 | |||||||||||||
MP3 | -280 | ||||||||||||||
MP3=FULL | -280 | -279 | |||||||||||||
B2PLYP | -276 | -271 | |||||||||||||
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 | ||
Quadratic configuration interaction | QCISD | -240 | |||||||||||||
QCISD(T) | -223 | ||||||||||||||
Coupled Cluster | CCD | -240 | |||||||||||||
CCSD(T) | -223 | ||||||||||||||
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 | -339 | ||||||||
density functional | B3LYP | -270 | ||||||||
PBEPBE | -283 | |||||||||
Moller Plesset perturbation | MP2 | -282 |
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