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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 | 387R |
---|---|---|
PM3 | 447R | |
PM6 | 333R | |
composite | G2 | 432R |
G3 | 418R | |
G3B3 | 402R | |
G4 | 403R | |
CBS-Q | 433R |
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-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 517R | 349R | 456R | 373R | 432R | 432R | 424R | 408R | 408R | 428R | 414R | 410R | 411R | 414R | 413R | 401R | 412R | 413R | |
ROHF | 349R | 455R | 372R | 431R | 431R | 424R | 408R | 408R | 413R | 410R | 410R | 413R | 412R | 401R | 411R | 412R | ||||
density functional | LSDA | 505R | 467R | 467R | 398R | 437R | 437R | 432R | 414R | 414R | 441R | 423R | 418R | 422R | 422R | 415R | 421R | |||
BLYP | 478R | 341R | 428R | 365R | 401R | 401R | 393R | 377R | 377R | 400R | 383R | 381R | 387R | 384R | 379R | 382R | ||||
B1B95 | 507R | 454R | 454R | 391R | 436R | 436R | 430R | 413R | 413R | 436R | 420R | 417R | 419R | 419R | 412R | 417R | ||||
B3LYP | 492R | 353R | 445R | 378R | 418R | 418R | 410R | 393R | 393R | 417R | 400R | 397R | 402R | 400R | 400R | 393R | 398R | 399R | ||
B3LYPultrafine | 353R | 420R | 420R | 412R | 395R | 420R | 400R | 398R | 403R | 402R | 394R | 400R | ||||||||
B3PW91 | 500R | 360R | 454R | 387R | 430R | 430R | 424R | 407R | 407R | 429R | 414R | 411R | 413R | 414R | 406R | 412R | ||||
mPW1PW91 | 505R | 363R | 459R | 390R | 434R | 434R | 428R | 412R | 412R | 434R | 419R | 415R | 417R | 418R | 410R | 417R | ||||
M06-2X | 488R | 377R | 457R | 385R | 438R | 438R | 433R | 417R | 417R | 433R | 418R | 422R | 427R | 422R | 418R | 421R | ||||
PBEPBE | 492R | 354R | 444R | 381R | 420R | 420R | 413R | 396R | 396R | 420R | 403R | 401R | 404R | 404R | 397R | 402R | ||||
PBEPBEultrafine | 355R | 422R | 422R | 415R | 398R | 422R | 403R | 402R | 406R | 406R | 398R | 404R | ||||||||
PBE1PBE | 507R | 460R | 460R | 391R | 436R | 436R | 430R | 413R | 413R | 436R | 420R | 417R | 419R | 420R | 411R | 418R | ||||
HSEh1PBE | 505R | 363R | 457R | 388R | 433R | 433R | 427R | 410R | 410R | 432R | 417R | 413R | 416R | 417R | 408R | 415R | ||||
TPSSh | 498R | 354R | 447R | 384R | 427R | 427R | 421R | 404R | 404R | 427R | 411R | 408R | 410R | 411R | 410R | 403R | 409R | 410R | ||
wB97X-D | 497R | 371R | 469R | 394R | 437R | 437R | 431R | 415R | 415R | 439R | 422R | 418R | 422R | 420R | 420R | 414R | 418R | 420R | ||
B97D3 | 474R | 344R | 433R | 369R | 405R | 405R | 398R | 382R | 382R | 406R | 390R | 386R | 390R | 390R | 389R | 383R | 389R | 389R | 390R | |
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-pVTZ | ||
Moller Plesset perturbation | MP2 | 510R | 348R | 466R | 369R | 437R | 437R | 429R | 420R | 420R | 441R | 427R | 422R | 425R | 430R | 434R | 407R | 425R | 431R | |
MP2=FULL | 511R | 348R | 467R | 369R | 440R | 440R | 432R | 421R | 421R | 452R | 431R | 423R | 426R | 437R | 435R | 408R | 433R | 434R | ||
ROMP2 | 510R | 466R | 466R | 369R | 438R | 438R | 430R | 421R | 421R | 443R | 429R | 423R | 426R | 431R | 408R | |||||
MP3 | 434R | 426R | 425R | 418R | 421R | 427R | ||||||||||||||
MP3=FULL | 344R | 464R | 366R | 437R | 437R | 429R | 418R | 418R | 447R | 427R | 419R | 422R | 434R | 405R | 429R | |||||
MP4 | 340R | 431R | 413R | 422R | 414R | 417R | 424R | 399R | 419R | |||||||||||
MP4=FULL | 340R | 434R | 413R | 425R | 418R | 431R | 400R | 426R | ||||||||||||
B2PLYP | 501R | 351R | 454R | 375R | 426R | 426R | 419R | 404R | 404R | 427R | 411R | 407R | 411R | 412R | 399R | 409R | ||||
B2PLYP=FULL | 501R | 351R | 455R | 375R | 427R | 427R | 420R | 404R | 404R | 430R | 412R | 407R | 411R | 414R | 400R | 411R | ||||
B2PLYP=FULLultrafine | 503R | 351R | 456R | 374R | 429R | 429R | 421R | 406R | 406R | 432R | 414R | 408R | 412R | 415R | 400R | 413 | ||||
Configuration interaction | CID | 343R | 463R | 365R | 434R | 416R | 425R | 420R | 427R | |||||||||||
CISD | 340R | 462R | 362R | 434R | 415R | 425R | 419R | 427R | ||||||||||||
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-pVTZ | ||
Quadratic configuration interaction | QCISD | 335R | 458R | 357R | 430R | 430R | 423R | 412R | 412R | 434R | 422R | 414R | 416R | 424R | 400R | 420R | ||||
QCISD(T) | 429R | 410R | 420R | 412R | 414R | 422R | 398R | 417R | ||||||||||||
QCISD(T)=FULL | 433R | 425R | 422R | 415R | 429R | 399R | 425R | |||||||||||||
QCISD(TQ) | 430R | 421R | 427R | 399R | 419R | dnf | ||||||||||||||
Coupled Cluster | CCD | 341R | 462R | 364R | 433R | 433R | 425R | 415R | 415R | 437R | 424R | 417R | 420R | 426R | 403R | 422R | ||||
CCSD | 432R | 432R | 424R | 414R | 414R | 436R | 423R | 416R | 418R | 425R | 430R | 402R | 422R | 427R | ||||||
CCSD=FULL | 435R | 446R | 426R | 417R | 419R | 432R | 431R | 403R | 429R | |||||||||||
CCSD(T) | 430R | 430R | 423R | 411R | 411R | 434R | 421R | 413R | 416R | 423R | 427R | 399R | 419R | 425R | ||||||
CCSD(T)=FULL | 434R | 424R | 414R | 417R | 430R | 429R | 400R | 426R | ||||||||||||
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-pVTZ |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 359R | 356R | 349R | 328R | 414R | ||||
ROHF | 413R | |||||||||
density functional | LSDA | 424R | ||||||||
BLYP | 385R | |||||||||
B1B95 | 420R | |||||||||
B3LYP | 356R | 354R | 349R | 336R | 401R | |||||
B3LYPultrafine | 401R | |||||||||
B3PW91 | 415R | |||||||||
mPW1PW91 | 419R | |||||||||
M06-2X | 421R | |||||||||
PBEPBE | 405R | |||||||||
PBEPBEultrafine | 405R | |||||||||
PBE1PBE | 421R | |||||||||
HSEh1PBE | 417R | |||||||||
TPSSh | 412R | |||||||||
wB97X-D | 368R | 367R | 372R | 364R | 422R | |||||
B97D3 | 391R | |||||||||
Moller Plesset perturbation | MP2 | 351R | 350R | 348R | 325R | 431R | ||||
MP2=FULL | 433R | |||||||||
ROMP2 | 433R | |||||||||
MP3 | 428R | |||||||||
MP3=FULL | 429R | |||||||||
MP4 | 425R | |||||||||
MP4=FULL | 426R | |||||||||
B2PLYP | 413R | |||||||||
B2PLYP=FULL | 413R | |||||||||
B2PLYP=FULLultrafine | 415R | |||||||||
Configuration interaction | CID | 429R | ||||||||
CISD | 429R | |||||||||
Quadratic configuration interaction | QCISD | 425R | ||||||||
QCISD(T) | 423R | |||||||||
QCISD(T)=FULL | 425R | |||||||||
Coupled Cluster | CCD | 427R | ||||||||
CCSD | 426R | |||||||||
CCSD=FULL | 428R | |||||||||
CCSD(T) | 424R | |||||||||
CCSD(T)=FULL | 426R |
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