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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 | AM1 | 466R |
---|---|---|
PM3 | 376R | |
PM6 | 806 | |
composite | G2 | 315R |
G3 | 315R | |
G3B3 | 304 | |
G4 | 304 | |
CBS-Q | 315R |
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 | daug-cc-pVDZ | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 430R | 301R | 309R | 308R | 315R | 315R | 314R | 312R | 312R | 317R | 313R | 313R | 312R | 312R | 314R | 310R | 313R | 314R | 310R | 313R |
density functional | BLYP | 404R | 288R | 291R | 286R | 290R | 290R | 289R | 289R | 289R | 290R | 292R | 287R | 289R | 290R | 290R | 290R | 290R | 291R | ||
B1B95 | 420R | 308R | 308R | 303R | 306R | 306R | 306R | 305R | 305R | 307R | 308R | 305R | 305R | 306R | 305R | 307R | 305R | 307R | |||
B3LYP | 415R | 300R | 304R | 300R | 304R | 304R | 303R | 303R | 303R | 304R | 305R | 302R | 302R | 304R | 306R | 304R | 304R | 306R | 304R | 305R | |
B3LYPultrafine | 300R | 304R | 304R | 303R | 303R | 304R | 305R | 302R | 302R | 304R | 304R | 304R | 304R | 305R | |||||||
B3PW91 | 423R | 301 | 306 | 302 | 306 | 306 | 305 | 304 | 304R | 306R | 306R | 304R | 304 | 306 | 304R | 306R | 304R | 306R | |||
mPW1PW91 | 426R | 304R | 309R | 305R | 309R | 309R | 308R | 307R | 307R | 309R | 308R | 308R | 307R | 309R | 307R | 309R | 307R | 309R | |||
M06-2X | 421R | 288R | 311R | 309R | 310R | 310R | 309R | 311R | 311R | 309R | 311R | 310R | 309R | 311R | 308R | 311R | 308R | 311R | |||
PBEPBE | 418R | 294R | 298R | 293R | 296R | 296R | 296R | 294R | 294R | 296R | 297R | 294R | 295R | 297R | 296R | 297R | 296R | 297R | |||
PBEPBEultrafine | 294R | 296R | 296R | 296R | 294R | 296R | 297R | 294R | 295R | 297R | 296R | 297R | 296R | 297R | |||||||
PBE1PBE | 427R | 310R | 310R | 305R | 309R | 309R | 309R | 308R | 308R | 310R | 309R | 308R | 308R | 309R | 308R | 309R | 308R | 309R | |||
HSEh1PBE | 426R | 302R | 306R | 302R | 306R | 306R | 306R | 305R | 305R | 307R | 307R | 305R | 305R | 306R | 305R | 307R | 305R | 307R | |||
TPSSh | 422R | 301R | 308R | 301R | 306R | 306R | 305R | 304R | 304R | 306R | 305R | 304R | 304R | 306R | 307R | 304R | 306R | 307R | 304R | 306R | |
wB97X-D | 439R | 321R | 326R | 327R | 330R | 330R | 329R | 332R | 332R | 331R | 332R | 330R | 328R | 330R | 331R | 329R | 330R | 331R | 328R | 330R | |
B97D3 | 386R | 343R | 337R | 341R | 336R | 336R | 334R | 333R | 333R | 329R | 330R | 334R | 334R | 329R | 326R | 332R | 328R | 326R | 331R | 328R | |
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 | daug-cc-pVDZ | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 419R | 288R | 306R | 293R | 324R | 324R | 322R | 321R | 321R | 318R | 318R | 311R | 314R | 318R | 321R | 311R | 318R | 320R | 310R | 318R |
MP2=FULL | 420R | 288R | 306R | 293R | 326R | 326R | 323R | 322R | 322R | 324R | 317R | 311R | 314R | 322R | 338R | 310R | 322R | 352R | 310R | 323R | |
MP3 | 325 | 323 | 318 | 308 | 314 | 318 | 309 | 318 | |||||||||||||
MP3=FULL | 279 | 302 | 283 | 327 | 327 | 324 | 323 | 323 | 323 | 317 | 307 | 314 | 322 | 309 | 322 | 309 | 323 | ||||
MP4 | 273 | 322 | 320 | 315 | 303 | 311 | 315 | 307 | 315 | 306 | 315 | ||||||||||
MP4=FULL | 273 | 325 | 320 | 314 | 312 | 319 | 306 | 320 | 306 | 320 | |||||||||||
B2PLYP | 419R | 297R | 307R | 299R | 312R | 312R | 311R | 311R | 311R | 310R | 311R | 307R | 308R | 310R | 308R | 310R | 308R | 310R | |||
B2PLYP=FULL | 419R | 297R | 307R | 299R | 313R | 313R | 312R | 311R | 311R | 312R | 311R | 307R | 308R | 311R | 308R | 312R | 308R | 312R | |||
B2PLYP=FULLultrafine | 419R | 297R | 307R | 299R | 313R | 313R | 312R | 311R | 311R | 312R | 311R | 307R | 308R | 311R | 308R | 312R | 308R | 312R | |||
Configuration interaction | CID | 275 | 302 | 279 | 324 | 322 | 318 | 315 | 318 | 310 | 319 | ||||||||||
CISD | 276 | 299 | 279 | 321 | 319 | 316 | 312 | 316 | 308 | 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 | daug-cc-pVDZ | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | 269 | 294 | 272 | 318 | 318 | 315 | 316 | 316 | 313 | 313 | 297 | 309 | 313 | 305 | 313 | 304 | 314 | |||
QCISD(T) | 315 | 314 | 310 | 293 | 306 | 310 | 302 | 311 | 301 | 311 | |||||||||||
QCISD(T)=FULL | 318 | 314 | 310 | 306 | 316 | 334 | 302 | 316 | 349 | 301 | 317 | ||||||||||
Coupled Cluster | CCD | 269 | 297 | 272 | 322 | 322 | 320 | 320 | 320 | 316 | 316 | 302 | 313 | 316 | 308 | 317 | 308 | 317 | |||
CCSD | 318 | 318 | 315 | 316 | 316 | 314 | 314 | 298 | 309 | 313 | 316 | 305 | 314 | 316 | 305 | 314 | |||||
CCSD=FULL | 321 | 320 | 314 | 298 | 310 | 319 | 337 | 305 | 320 | 351 | 304 | 320 | |||||||||
CCSD(T) | 315 | 315 | 314 | 314 | 314 | 311 | 311 | 294 | 306 | 311 | 313 | 302 | 311 | 313 | 301 | 311 | |||||
CCSD(T)=FULL | 318 | 310 | 293 | 307 | 316 | 334 | 303 | 317 | 349 | 301 | 317 | ||||||||||
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 | daug-cc-pVDZ | daug-cc-pVTZ |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 309R | 317R | 302R | 311R | 304R | 300R | 311R | ||
density functional | BLYP | 287R | ||||||||
B1B95 | 304R | |||||||||
B3LYP | 292R | 299R | 293R | 298R | 297R | 295R | 302R | |||
B3LYPultrafine | 302R | |||||||||
B3PW91 | 303R | |||||||||
mPW1PW91 | 306R | |||||||||
M06-2X | 309R | |||||||||
PBEPBE | 293R | |||||||||
PBEPBEultrafine | 293R | |||||||||
PBE1PBE | 306R | |||||||||
HSEh1PBE | 304R | |||||||||
TPSSh | 303R | |||||||||
wB97X-D | 324R | 333R | 321R | 329R | 319R | 322R | 328R | |||
B97D3 | 333R | |||||||||
Moller Plesset perturbation | MP2 | 290R | 323R | 287R | 320R | 293R | 285R | 313R | ||
MP2=FULL | 313R | |||||||||
MP3 | 312 | |||||||||
MP3=FULL | 312 | |||||||||
MP4 | 309 | |||||||||
MP4=FULL | 309 | |||||||||
B2PLYP | 307R | |||||||||
B2PLYP=FULL | 307R | |||||||||
B2PLYP=FULLultrafine | 307R | |||||||||
Configuration interaction | CID | 313 | ||||||||
CISD | 310 | |||||||||
Quadratic configuration interaction | QCISD | 307 | ||||||||
QCISD(T) | 304 | |||||||||
QCISD(T)=FULL | 304 | |||||||||
Coupled Cluster | CCD | 311 | ||||||||
CCSD | 307 | |||||||||
CCSD=FULL | 309 | |||||||||
CCSD(T) | 304 | |||||||||
CCSD(T)=FULL | 305 |
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