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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 | 460 |
|---|---|---|
| PM3 | 456 | |
| PM6 | 542 | |
| composite | G2 | 641 |
| G3 | 629 | |
| G3B3 | 564 | |
| G4 | 573 | |
| CBS-Q | 640 |
| 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 | 724 | 569 | 626 | 585 | 641 | 641 | 643 | 626 | 626 | 647 | 631 | 634 | 632 | 631 | 623 | 629 | 630 | 629 | |
| density functional | LSDA | 701 | 569 | 535 | 587 | 587 | 591 | 574 | 574 | 594 | 576 | 574 | 579 | 570 | 578 | |||||
| BLYP | 673 | 501 | 534 | 497 | 543 | 543 | 547 | 532 | 532 | 555 | 536 | 534 | 540 | 529 | 538 | |||||
| B1B95 | 675 | 588 | 552 | 605 | 605 | 608 | 590 | 590 | 611 | 593 | 593 | 595 | 588 | 593 | ||||||
| B3LYP | 688 | 525 | 567 | 529 | 580 | 580 | 583 | 567 | 567 | 589 | 571 | 570 | 573 | 573 | 564 | 572 | 572 | |||
| B3LYPultrafine | 526 | 578 | 578 | 581 | 566 | 569 | 569 | 572 | 563 | 570 | ||||||||||
| B3PW91 | 688 | 530 | 576 | 541 | 593 | 593 | 596 | 580 | 580 | 601 | 583 | 582 | 585 | 577 | 584 | |||||
| mPW1PW91 | 691 | 536 | 583 | 548 | 601 | 601 | 605 | 588 | 588 | 608 | 591 | 590 | 593 | 584 | 591 | |||||
| M06-2X | 698 | 540 | 598 | 554 | 617 | 617 | 619 | 602 | 602 | 622 | 601R | 602 | 608 | 605 | 599 | 602 | ||||
| PBEPBE | 677 | 510 | 549 | 514 | 564 | 564 | 568 | 552 | 552 | 575 | 556 | 554 | 558 | 550 | 557 | |||||
| PBEPBEultrafine | 512 | 563 | 563 | 567 | 551 | 554 | 553 | 556 | 549 | 555 | ||||||||||
| PBE1PBE | 692 | 583 | 548 | 601 | 601 | 605 | 588 | 588 | 609 | 591 | 591 | 593 | 585 | 591 | ||||||
| HSEh1PBE | 692 | 535 | 581 | 544 | 598 | 598 | 602 | 585 | 585 | 606 | 588 | 588 | 590 | 582 | 588 | |||||
| TPSSh | 685 | 521 | 571 | 534 | 587 | 587 | 591 | 575 | 575 | 595 | 578 | 576 | 581 | 580 | 572 | 579 | 580 | |||
| wB97X-D | 711 | 555 | 600 | 560 | 611 | 611 | 615 | 600 | 600 | 616 | 602 | 597 | 605 | 604 | 590 | 604 | 603 | |||
| B97D3 | 552 | 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 | daug-cc-pVTZ | ||
| Moller Plesset perturbation | MP2 | 637 | 502 | 580 | 509 | 589 | 589 | 591 | 577 | 577 | 594 | 583 | 578 | 589 | 586 | 564 | 585 | 587 | ||
| MP2=FULL | 638 | 502 | 582 | 508 | 592 | 592 | 594 | 580 | 580 | 610 | 583 | 580 | 597 | 590 | 566 | 596 | 593 | |||
| MP3 | 620 | 622 | 613 | 610 | 616 | |||||||||||||||
| MP3=FULL | 546 | 613 | 556 | 622 | 622 | 623 | 608 | 608 | 633 | 612 | 611 | 622 | 595 | 619 | ||||||
| MP4 | 405 | 539 | 529 | 532 | 526 | 552 | 521 | 548 | ||||||||||||
| MP4=FULL | 404 | 541 | 530 | 528 | 560 | 524 | 561 | |||||||||||||
| B2PLYP | 644 | 502 | 562 | 506 | 573 | 573 | 577 | 560 | 560 | 582 | 565 | 562 | 570 | 555 | 567 | |||||
| B2PLYP=FULL | 645 | 503 | 562 | 506 | 574 | 574 | 578 | 561 | 561 | 588 | 565 | 563 | 572 | 555 | 570 | |||||
| B2PLYP=FULLultrafine | 647 | 503 | 562 | 507 | 573R | 573 | 577 | 561 | 561 | 587 | 564 | 563R | 571R | 555 | 569 | |||||
| Configuration interaction | CID | 540 | 613 | 550 | 623 | 610 | ||||||||||||||
| CISD | 524 | 602 | 533 | 611 | 600 | |||||||||||||||
| 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 | 472 | 565 | 474 | 573 | 573 | 577 | 563 | 563 | 593 | 569 | 567 | 587 | 558 | 585 | |||||
| QCISD(T) | 560 | 549 | 554 | 551 | 568 | 542 | 566 | |||||||||||||
| QCISD(T)=FULL | 563 | 567 | 553 | 576 | 574 | 544 | 576 | 576 | ||||||||||||
| QCISD(TQ) | 592 | 594 | 581 | 589 | 588 | 569 | 586 | |||||||||||||
| QCISD(TQ)=FULL | 593 | dnf | 570 | dnf | ||||||||||||||||
| Coupled Cluster | CCD | 531 | 605 | 540 | 613 | 613 | 616 | 602 | 602 | 619 | 607 | 604 | 613 | 589 | 609 | |||||
| CCSD | 598 | 609 | 593 | 591 | 603 | 602 | 578 | 600 | 603 | |||||||||||
| CCSD=FULL | 601 | 622 | 593 | 592 | 610 | 606 | 580 | 609 | 608 | |||||||||||
| CCSD(T) | 572 | 572 | 561 | 566 | 563 | 578 | 578 | 552 | 575 | 579 | ||||||||||
| CCSD(T)=FULL | 574 | 566 | 565 | 585 | 581 | 554 | 585 | 584 | ||||||||||||
| 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 | 563 | 559 | 555 | 555 | 633 | ||||
| density functional | B3LYP | 513 | 512 | 503 | 507 | 576 | ||||
| PBEPBE | 561 | |||||||||
| wB97X-D | 548 | 545 | 545 | 547 | ||||||
| Moller Plesset perturbation | MP2 | 496 | 491 | 485 | 482 | 586 |
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