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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 | PM6 | 534 |
---|---|---|
composite | G4 | 536 |
molecular mechanics | DREIDING | 709 |
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 | 682 | 404 | 553 | 434 | 561 | 561 | 554 | 539 | 559 | 556 | 545 | 544 | 555 | 539 | 552 | |||||
ROHF | 557 | ||||||||||||||||||||
density functional | LSDA | 606 | 479 | 554 | 534 | ||||||||||||||||
BLYP | 423 | 500 | 437 | 499 | 500 | 493 | 477 | 500 | 503 | ||||||||||||
B3LYP | 435 | 529 | 453 | 528 | 528 | 521 | 506 | 536 | 517 | 524 | 530 | 519 | |||||||||
B3LYPultrafine | 527 | ||||||||||||||||||||
B3PW91 | 442 | 545 | 463 | 545 | 545 | 539 | 526 | 555 | 541 | 549 | |||||||||||
mPW1PW91 | 445 | 552 | 552 | 546 | 533 | 547 | 555 | ||||||||||||||
M06-2X | 573 | 563 | 558R | ||||||||||||||||||
PBEPBE | 537 | ||||||||||||||||||||
PBE1PBE | 555 | ||||||||||||||||||||
HSEh1PBE | 460 | 569 | 545 | 576 | |||||||||||||||||
TPSSh | 536 | 530 | 548 | 541 | |||||||||||||||||
wB97X-D | 566 | 564 | 558 | 543 | 551 | 558 | 564 | 562 | |||||||||||||
B97D3 | 423 | 510 | 504 | 489 | 521 | 502 | 517 | 515 | 516R | ||||||||||||
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 | 464 | 555 | 471 | 554 | 555 | 546 | 529 | 562 | 541 | 543 | 556 | 559 | 525 | 557 | ||||||
MP2=FULL | 465 | 554 | 554 | 545 | 530 | 543 | 561 | 525 | 566 | ||||||||||||
MP3=FULL | 547 | 539 | |||||||||||||||||||
MP4 | 539 | 514 | 543 | ||||||||||||||||||
B2PLYP | 541 | 541 | |||||||||||||||||||
B2PLYP=FULLultrafine | 541R | 535R | 544R | 540 | |||||||||||||||||
Configuration interaction | CID | 551 | 528 | ||||||||||||||||||
CISD | 550 | ||||||||||||||||||||
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 | 392 | 543 | 542 | 533 | 519 | 518 | 529 | |||||||||||||
QCISD(T) | 536 | 511 | |||||||||||||||||||
Coupled Cluster | CCD | 546 | 522 | ||||||||||||||||||
CCSD | 521 | ||||||||||||||||||||
CCSD(T) | 538 | 538 | 513 | ||||||||||||||||||
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 | 442 | 555 | 446 | 551 | 418 | 416 | 556 | ||
density functional | B1B95 | 541 | ||||||||
B3LYP | 456 | 523 | 454 | 522 | 442 | 440 | 534 | |||
PBEPBE | 538 | |||||||||
Moller Plesset perturbation | MP2 | 488 | 548 | 478 | 544 | 477 | 467 | 559 |
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