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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 | 497 |
---|---|---|
PM3 | 456 | |
PM6 | 608 | |
composite | G2 | 571 |
G3 | 571 | |
G3B3 | 569 | |
G4 | 574 | |
CBS-Q | 571 |
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 | aug-cc-pV(T+d)Z | cc-pCVTZ | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 779 | 566 | 570 | 539 | 572 | 572 | 563 | 576 | 576 | 581 | 569 | 577 | 585 | 583 | 567 | 581 | 582 | 585 | 582 | 585 | 581 | |
ROHF | 567 | 571 | 541 | 574 | 574 | 565 | 577 | 577 | 570 | 578 | 586 | 584 | 569 | 583 | 583 | 586 | 583 | 586 | |||||
density functional | LSDA | 769 | 571 | 571 | 547 | 574 | 574 | 563 | 578 | 578 | 583 | 571 | 576 | 587 | 578 | 586 | 587 | 586 | 589 | ||||
BLYP | 745 | 560 | 559 | 532 | 557 | 557 | 544 | 556 | 556 | 560 | 550 | 564 | 563 | 564 | 562 | 566 | |||||||
B1B95 | 763 | 581 | 578 | 578 | 10459i1 | 576 | 576 | 584 | 572 | 578 | 583 | dnf | 589 | 2136i1 | |||||||||
B3LYP | 764 | 570 | 569 | 542 | 569 | 569 | 558 | 570 | 570 | 574 | 564 | 575 | 578 | 578 | 564 | 576 | 576 | 578 | 576 | 580 | |||
B3LYPultrafine | 569 | 567 | 567 | 556 | 568 | 562 | 574 | 577 | 563 | 575 | 578 | 576 | 580 | ||||||||||
B3PW91 | 759 | 563 | 564 | 536 | 567 | 567 | 558 | 571 | 571 | 573 | 562 | 571 | 578 | 578 | 577 | 580 | |||||||
mPW1PW91 | 763 | 567 | 568 | 540 | 570 | 570 | 561 | 575 | 575 | 577 | 567 | 575 | 582 | 567 | 581 | 583 | 581 | 584 | |||||
M06-2X | 764 | 579 | 597 | 557 | 584 | 584 | 576 | 570 | 570 | 578 | 583R | 575 | 590 | 574 | 578 | 573 | 575 | 573 | 576 | ||||
PBEPBE | 747 | 561 | 561 | 533 | 561 | 561 | 550 | 564 | 564 | 568 | 557 | 567 | 572 | 558 | 571 | 572 | 571 | 574 | |||||
PBEPBEultrafine | 560 | 558 | 558 | 548 | 561 | 554 | 564 | 569 | 555 | 568 | 572 | 571 | 574 | ||||||||||
PBE1PBE | 767 | 571 | 542 | 573 | 573 | 564 | 578 | 578 | 580 | 570 | 577 | 585 | 570 | 584 | 586 | 584 | 587 | ||||||
HSEh1PBE | 767 | 570 | 571 | 542 | 571 | 571 | 575 | 575 | 578 | 568 | 577 | 583 | 568 | 581 | 583 | 582 | 585 | ||||||
TPSSh | 561 | 563 | 535 | 567 | 567 | 558 | 574 | 563 | 571 | 581 | 563 | 579 | 581 | 579 | 582 | ||||||||
wB97X-D | 557 | 559 | 552 | 551 | 552 | 552 | 554 | 550 | |||||||||||||||
B97D3 | 542 | 542 | 531 | 539 | 544 | 536 | 546 | 545 | 547R | ||||||||||||||
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 | aug-cc-pV(T+d)Z | cc-pCVTZ | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 786 | 560 | 568 | 529 | 583 | 571 | 587 | 577 | 566 | 571 | 576 | 575 | 549 | 569 | 572 | 577 | 569 | 578 | ||||
MP2=FULL | 787 | 560 | 568 | 529 | 582 | 582 | 569 | 589 | 589 | 588 | 566 | 569 | 586 | 583 | 556 | 584 | 580 | 586 | 585 | 584 | |||
ROMP2 | 790 | 569 | 530 | 584 | 584 | 572 | 588 | 588 | 578 | 567 | 572 | 577 | 549 | 577 | 570 | 579 | |||||||
MP3 | 585 | 573 | 566 | 571 | 578 | 579 | 571 | 581 | |||||||||||||||
MP3=FULL | 584 | 571 | 566 | 570 | 587 | 588 | 587 | 586 | |||||||||||||||
MP4 | 556 | 581 | 586 | 562 | 568 | 575 | 545 | 568 | 576 | 567 | 578 | ||||||||||||
MP4=FULL | 556 | 580 | 589 | 566 | 585 | 548 | 583 | 586 | 584 | 583 | |||||||||||||
B2PLYP | 770 | 569 | 573 | 539 | 576 | 576 | 565 | 579 | 579 | 578 | 568 | 576 | 581 | 562 | 576 | 581 | 577 | 582 | |||||
B2PLYP=FULL | 770 | 569 | 572 | 539 | 576 | 576 | 565 | 580 | 580 | 581 | 568 | 575 | 584 | 564 | 581 | 584 | 582 | 584 | |||||
B2PLYP=FULLultrafine | 575R | 575R | 583R | 581 | |||||||||||||||||||
Configuration interaction | CID | 558 | 568 | 526 | 583 | 589 | 581 | 575 | 583 | ||||||||||||||
CISD | 555 | 566 | 523 | 581 | 588 | 581 | 575 | 582 | |||||||||||||||
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 | aug-cc-pV(T+d)Z | cc-pCVTZ | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | 553 | 564 | 520 | 580 | 580 | 568 | 586 | 586 | 578 | 562 | 568 | 578 | 547 | 571 | 578 | 571 | 580 | |||||
QCISD(T) | 578 | 560 | 566 | 575 | 543 | 567 | 575 | 567 | 577 | ||||||||||||||
QCISD(T)=FULL | 578 | 564 | 564 | 584 | 583 | 547 | 583 | 579 | |||||||||||||||
QCISD(TQ) | 578 | 566 | 566 | 575 | 574 | 543 | 567 | 571 | 576 | 567 | 577 | ||||||||||||
QCISD(TQ)=FULL | 578 | 564 | 564 | 584 | 583 | 547 | 583 | 580 | 585 | 584 | 583 | ||||||||||||
Coupled Cluster | CCD | 557 | 567 | 525 | 583 | 583 | 571 | 589 | 589 | 579 | 564 | 570 | 579 | 549 | 572 | 579 | 572 | 581 | |||||
CCSD | 580 | 563 | 569 | 578 | 578 | 548 | 571 | 575 | 578 | 572 | 580 | ||||||||||||
CCSD=FULL | 580 | 563 | 567 | 587 | 586 | 552 | 587 | 584 | 588 | 588 | 586 | ||||||||||||
CCSD(T) | 578 | 560 | 566 | 575 | 574 | 544 | 567 | 571 | 576 | 567 | 578 | ||||||||||||
CCSD(T)=FULL | 578 | 560 | 565 | 584 | 583 | 547 | 583 | 580 | 585 | 584 | 583 | ||||||||||||
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 | aug-cc-pV(T+d)Z | cc-pCVTZ | daug-cc-pVTZ |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 526 | 555 | 527 | 554 | 547 | 557 | 588 | ||
density functional | B3LYP | 516 | 540 | 517 | 540 | 544 | 556 | 583 | ||
PBEPBE | 577 | |||||||||
Moller Plesset perturbation | MP2 | 513 | 547 | 513 | 556 | 545 | 548 | 581 |
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