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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 | PM3 | 493 |
---|---|---|
PM6 | 524 | |
composite | G2 | 419 |
G3 | 418 | |
G3B3 | 553 | |
G4 | 570 | |
CBS-Q | 416 |
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 | 466 | 510 | 437 | 558 | 675 | 419 | 415 | 407 | 407 | 448 | 421 | 406 | 410 | 417 | 418 | 413 | 442 | 419 | 417 |
ROHF | 505 | 647 | 552 | 631 | 631 | 624 | 623 | 623 | 629 | 622 | 629 | 627 | 627 | 621 | 626 | 627 | ||||
density functional | LSDA | 635 | 592 | 516 | 572 | 572 | 567 | 568 | 568 | 601 | 578 | 569 | 571 | 576 | 568 | 575 | ||||
BLYP | 605 | 447 | 554 | 477 | 532 | 532 | 527 | 525 | 525 | 562 | 537 | 525 | 530 | 534 | 527 | 533 | ||||
B1B95 | 664 | 612 | 529 | 598 | 598 | 592 | 591 | 591 | 623 | dnf | 591 | 596 | 597 | 592 | 596 | |||||
B3LYP | 633 | 471 | 588 | 507 | 568 | 568 | 562 | 562 | 562 | 596 | 572 | 562 | 567 | 570 | 571 | 563 | 569 | 571 | ||
B3LYPultrafine | 470 | 566 | 566 | 561 | 560 | 572 | 560 | 565 | 567 | 562 | 567 | |||||||||
B3PW91 | 641 | 477 | 600 | 518 | 582 | 582 | 577 | 577 | 577 | 609 | 586 | 577 | 581 | 584 | 577 | 583 | ||||
mPW1PW91 | 645 | 479 | 607 | 523 | 590 | 590 | 585 | 585 | 585 | 617 | 594 | 585 | 589 | 592 | 585 | 591 | ||||
M06-2X | 637 | 480 | 621 | 546 | 596 | 596 | 591 | 591 | 591 | 622 | 603R | 587 | 596 | 595 | 592 | 595 | ||||
PBEPBE | 622 | 461 | 574 | 496 | 556 | 556 | 550 | 549 | 549 | 584 | 559 | 549 | 554 | 557 | 551 | 556 | ||||
PBEPBEultrafine | dnf | 554 | 554 | 549 | 548 | 559 | 548 | 553 | 555 | 550 | 554 | |||||||||
PBE1PBE | 649 | 609 | 523 | 592 | 592 | 587 | 587 | 587 | 619 | 596 | 586 | 591 | 593 | 587 | 592 | |||||
HSEh1PBE | 646 | 479 | 606 | 520 | 588 | 588 | 583 | 583 | 583 | 615 | 592 | 583 | 587 | 590 | 584 | 589 | ||||
TPSSh | 637 | 470 | 592 | 510 | 577 | 577 | 572 | 571 | 571 | 605 | 581 | 571 | 574 | 578 | 579 | 571 | 578 | 579 | ||
wB97X-D | 650 | 494 | 615 | 539 | 602 | 602 | 597 | 599 | 599 | 628 | 608 | 599 | 603 | 604 | 604 | 599 | 603 | 604 | ||
B97D3 | 610 | 450 | 568 | 486 | 545 | 545 | 539 | 537 | 537 | 573 | 548 | 539 | 543 | 547 | 548 | 540 | 547 | 548 | 545R | |
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 | 666 | 463 | 641 | 502 | 625 | 625 | 619 | 616 | 616 | 643 | 615 | 612 | 608 | 612 | 624 | 592 | 607 | 627 | |
MP2=FULL | 666 | 463 | 644 | 502 | 635 | 635 | 628 | 623 | 623 | 676 | 627 | 610 | 611 | 621 | 630 | 593 | 623 | 634 | ||
ROMP2 | 629 | 598 | 487 | 579 | 579 | 574 | 572 | 572 | 611 | 589 | 575 | 581 | 590 | 573 | ||||||
MP3 | 650 | 643 | 635 | 633 | 628 | 631 | ||||||||||||||
MP3=FULL | 319 | 488 | 346 | 481 | 481 | 465 | 457 | 457 | 666 | 564 | 446 | 460 | 544 | 463 | 568 | |||||
MP4 | 426 | 568 | 575 | 576 | 552 | 563 | 563 | dnf | 566 | |||||||||||
MP4=FULL | 425 | 574 | 578 | 583 | 565 | 570 | dnf | 580 | ||||||||||||
B2PLYP | 775 | 616 | 704 | 695 | 687 | 687 | 689 | 680 | 680 | 642 | 638 | 688 | 706 | 652 | 689 | 649 | ||||
B2PLYP=FULL | 777 | 617 | 703 | 697 | 685 | 685 | 687 | 679 | 679 | 637 | 634 | 690 | 705 | 650 | 688 | 644 | ||||
B2PLYP=FULLultrafine | 776 | 617 | 702 | 696 | 684R | 685 | 686 | 678 | 678 | 636 | 633 | 689 | 704R | 648R | 687 | 643 | ||||
Configuration interaction | CID | 469 | 685 | 519 | 671 | 664 | 658 | |||||||||||||
CISD | 447 | 655 | 492 | 639 | 631 | 636 | ||||||||||||||
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 | 355 | 574 | 413 | 554 | 554 | 547 | 545 | 545 | 593 | 569 | 547 | 551 | 569 | 545 | 569 | ||||
QCISD(T) | dnf | dnf | 590 | 528 | dnf | 549 | 562 | 585 | ||||||||||||
QCISD(T)=FULL | 573 | 567 | 598 | 571 | 598 | 608 | 565 | 594 | 609 | |||||||||||
QCISD(TQ) | dnf | dnf | dnf | dnf | 560 | dnf | dnf | dnf | dnf | |||||||||||
QCISD(TQ)=FULL | dnf | 569 | dnf | 573 | dnf | dnf | 566 | dnf | dnf | |||||||||||
Coupled Cluster | CCD | 314 | 478 | 348 | 459 | 459 | 447 | 449 | 449 | 562 | 518 | 446 | 453 | 504 | 456 | 509 | ||||
CCSD | 573 | 609 | 586 | 567 | 572 | 586 | 597 | 565 | 585 | 598 | ||||||||||
CCSD=FULL | 578 | 623 | 593 | 568 | 574 | 592 | 601 | 566 | 595 | 603 | ||||||||||
CCSD(T) | 555 | dnf | 551 | dnf | dnf | 598 | 576 | 538 | 557 | 558 | dnf | dnf | dnf | dnf | ||||||
CCSD(T)=FULL | 560 | 582 | 539 | 559 | 565 | dnf | 553 | 580 | dnf | |||||||||||
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 | 548 | 547 | 524 | 529 | 418 | ||||
density functional | B3LYP | 495 | 495 | 472 | 482 | 572 | ||||
PBEPBE | 559 | |||||||||
wB97X-D | 526 | 525 | 501 | 498 | ||||||
Moller Plesset perturbation | MP2 | 495 | 495 | 474 | 481 | 621 |
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