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 |
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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) | 6-311+G(3df,2pd) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | daug-cc-pVTZ | ||
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hartree fock | HF | -357 | |||||||||||||||||||
ROHF | -432 | -368 | -366 | -365 | -359 | -359 | -363 | -360 | -361 | -359 | -359 | ||||||||||
density functional | LSDA | -148 | -148 | -151 | -148 | -302 | -147 | ||||||||||||||
BLYP | -98 | -90 | -90 | -260 | -258 | -90 | -89 | ||||||||||||||
B1B95 | -288 | -293 | -289 | -288 | -288 | ||||||||||||||||
B3LYPultrafine | -328 | -269 | -265 | -268 | -263 | ||||||||||||||||
B3PW91 | -287 | -287 | -292 | -288 | -288 | -287 | |||||||||||||||
mPW1PW91 | -291 | -291 | -296 | -292 | -291 | ||||||||||||||||
M06-2X | -347 | -301 | -301 | -295 | -292 | -285 | -289 | -289 | -289 | -281 | -281 | -285 | -292 | -285 | -281 | -284 | -281 | -279 | |||
PBEPBE | -287 | -102 | -101 | ||||||||||||||||||
PBEPBEultrafine | -347 | -304 | -120 | -302 | -290 | -290 | -105 | -102 | -287 | -296 | -103 | -102 | -107 | -101 | |||||||
PBE1PBE | -359 | -314 | -314 | -307 | -303 | -295 | -299 | -299 | -300 | -291 | -291 | -296 | -303 | -294 | -292 | -295 | -291 | -291 | |||
HSEh1PBE | -357 | -313 | -313 | -306 | -302 | -294 | -297 | -297 | -298 | -289 | -289 | -295 | -302 | -292 | -290 | -294 | -289 | -289 | |||
TPSSh | -288 | ||||||||||||||||||||
wB97X-D | -304 | -293 | -286 | -289 | -286 | -293 | -285 | -282 | |||||||||||||
B97D3 | -316 | -143 | -141 | -141 | -136 | -143 | -139 | -138 | |||||||||||||
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) | 6-311+G(3df,2pd) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | -337 | -333 | -312 | -309 | ||||||||||||||||
MP2=FULL | -401 | -340 | -333 | -326 | -317 | -317 | -330 | -312 | -315 | -310 | |||||||||||
ROMP2 | -401 | -340 | -340 | -332 | -336 | -336 | -328 | -332 | -332 | -324 | -315 | -315 | -328 | -336 | -318 | -310 | -326 | -313 | -307 | ||
MP3 | -386 | -326 | -326 | -319 | -327 | -319 | -322 | -322 | -313 | -304 | -304 | -319 | -299 | -318 | -302 | -297 | |||||
MP4 | -379 | -320 | -313 | -315 | -306 | -297 | -312 | -320 | -292 | -290 | |||||||||||
MP4=FULL | -379 | -320 | -320 | -313 | -320 | -320 | -313 | -315 | -315 | -306 | -298 | -298 | -312 | -320 | -301 | -293 | -311 | -296 | -291 | ||
Configuration interaction | CID | -331 | -302 | -302 | -298 | -307 | -301 | -305 | -295 | -290 | -290 | -302 | -306 | -286 | -300 | -288 | -284 | ||||
CISD | -331 | -302 | -298 | -306 | -301 | -304 | -304 | -295 | -289 | -289 | -301 | -306 | -285 | -300 | -287 | -284 | |||||
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) | 6-311+G(3df,2pd) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | -324 | -296 | -294 | -283 | -278 | -278 | -292 | -274 | -290 | -276 | -273 | |||||||||
QCISD(T) | -324 | -283 | -278 | -267 | -263 | -263 | -276 | -260 | -274 | -261 | -258 | ||||||||||
QCISD(TQ) | -324 | -279 | -279 | -276 | -274 | -200 | -271 | -274 | -274 | -263 | -259 | -260 | -272 | -274 | -261 | -256 | -269 | -257 | -254 | ||
Coupled Cluster | CCD | -324 | -295 | -284 | -279 | -279 | -292 | -290 | -277 | ||||||||||||
CCSD | -296 | -292 | -294 | -283 | -278 | -292 | -274 | -273 | |||||||||||||
CCSD=FULL | -296 | -296 | -292 | -296 | -296 | -291 | -295 | -295 | -284 | -280 | -280 | -292 | -296 | -282 | -276 | -290 | -277 | -274 | |||
CCSD(T) | -278 | -267 | -276 | -259 | -258 | ||||||||||||||||
CCSD(T)=FULL | -283 | -283 | -281 | -279 | -279 | -279 | -267 | -265 | -265 | -277 | -261 | -259 | |||||||||
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) | 6-311+G(3df,2pd) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | daug-cc-pVTZ |
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