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 | -231 |
G3 | -235 | |
G3B3 | -236 | |
G4 | -232 | |
CBS-Q | -227 |
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 | -384 | -356 | -356 | -357 | -364 | -362 | -363 | -366 | -364 | -360 | -364 | -361 | -363 | -363 | -362 | -363 | -363 | -363 | -363 | |
density functional | LSDA | -299 | -299 | -297 | -294 | -292 | -291 | -292 | 0 | -0 | -291 | -288 | -290 | -288 | |||||||
BLYP | -311 | -291 | -291 | -288 | -288 | -286 | -285 | -287 | -285 | -285 | -286 | -283 | -283 | ||||||||
B1B95 | -326 | -299 | -299 | -298 | -298 | -297 | -296 | -298 | -294 | -293 | -295 | -294 | -294 | -295 | -293 | -294 | -294 | ||||
B3LYP | -315 | -294 | -294 | -292 | -293 | -292 | -291 | -293 | -290 | -290 | -291 | -291 | -289 | -289 | -290 | -289 | -289 | -289 | |||
B3LYPultrafine | -293 | -289 | |||||||||||||||||||
B3PW91 | -333 | -309 | -309 | -309 | -311 | -309 | -309 | -310 | -308 | -307 | -308 | -307 | -307 | ||||||||
mPW1PW91 | -338 | -313 | -313 | -313 | -316 | -314 | -314 | -315 | -313 | -312 | -313 | -312 | -312 | ||||||||
M06-2X | -279 | -280 | -276 | ||||||||||||||||||
PBEPBE | -333 | -308 | -308 | -307 | -307 | -306 | -305 | -307 | -304 | -304 | -305 | -303 | -303 | -304 | -303 | -303 | -303 | ||||
PBE1PBE | -316 | ||||||||||||||||||||
TPSSh | -321 | -319 | -318 | -318 | |||||||||||||||||
wB97X-D | -292 | -293 | -291 | -291 | -293 | -291 | -291 | -291 | |||||||||||||
B97D3 | -320 | -317 | -315 | -315 | -314 | -317 | -316 | -316 | -316 | ||||||||||||
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 | -349 | -312 | -312 | -313 | -317 | -315 | -316 | -317 | -314 | -306 | -314 | -314 | -304 | -299 | -313 | -303 | -298 | -304 | ||
MP2=FULL | -348 | -312 | -312 | -313 | -317 | -315 | -315 | -316 | -313 | -306 | -314 | -304 | -299 | -313 | -303 | -298 | -304 | ||||
MP3 | -308 | -305 | |||||||||||||||||||
MP3=FULL | -307 | -306 | |||||||||||||||||||
MP4 | -294 | -301 | -297 | ||||||||||||||||||
B2PLYP | -293 | ||||||||||||||||||||
B2PLYP=FULLultrafine | -299 | -297 | |||||||||||||||||||
Configuration interaction | CID | -283 | -283 | -285 | -289 | -290 | |||||||||||||||
CISD | -284 | -284 | -286 | -290 | -291 | ||||||||||||||||
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 | -267 | -267 | -270 | -272 | -271 | -272 | -274 | -273 | -263 | -270 | -264 | -264 | ||||||||
QCISD(T) | -251 | -250 | -245 | -250 | -244 | -245 | |||||||||||||||
Coupled Cluster | CCD | -267 | -267 | -269 | -271 | -270 | -270 | -274 | -272 | -263 | -269 | -264 | -269 | -263 | -264 | ||||||
CCSD(T) | -251 | -250 | -245 | -242 | -249 | -243 | -241 | -245 | |||||||||||||
CCSD(T)=FULL | -251 | -243 | -243 | ||||||||||||||||||
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 | -359 | -366 | -361 | -368 | -360 | -360 | -363 | ||
density functional | B3LYP | -294 | -295 | -294 | -295 | -293 | -292 | -290 | ||
PBEPBE | -303 | |||||||||
Moller Plesset perturbation | MP2 | -316 | -320 | -314 | -318 | -316 | -316 | -305 |
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