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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 | 698 |
---|---|---|
composite | G2 | 676R |
G3 | 675R | |
G3B3 | 644 | |
G4 | 656 | |
CBS-Q | 685R |
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-pVDZ | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 1139R | 807R | 746R | 672R | 675R | 675R | 640R | 651R | 651R | 711R | 639R | 638R | 668R | 655R | 657R | 637R | 645R | 653R | 636R | 647R |
ROHF | 807 | 746 | 672 | 675 | 675 | 640 | 651 | 651 | 639 | 638 | 668 | 655 | 657 | 637 | 645 | 653 | 636 | 647 | |||
density functional | LSDA | 1198 | 732 | 657 | 651 | 651 | 609 | 634 | 634 | 703 | 626 | 660 | 644 | 606 | 630 | ||||||
BLYP | 1123R | 757R | 676R | 616R | 617R | 617R | 569R | 591R | 591R | 655R | 565R | 564R | 618R | 586R | 557R | 567R | 557R | 566R | |||
B1B95 | 1157R | 716R | 716R | 647R | 643R | 643R | 604R | 624R | 624R | 683R | 605R | 602R | 647R | 622R | 599R | 608R | 598R | 609R | |||
B3LYP | 1183R | 781R | 706R | 640R | 638R | 638R | 592R | 615R | 615R | 677R | 592R | 591R | 641R | 612R | 604R | 585R | 595R | 598R | 585R | 595R | |
B3LYPultrafine | 781R | 638 | 638R | 592R | 615R | 677R | 592R | 591R | 641 | 612 | 585 | 595 | 585R | 595R | |||||||
B3PW91 | 1150R | 775 | 704 | 643 | 640 | 640 | 600 | 620 | 620R | 680R | 601R | 598R | 644 | 618 | 595R | 604R | 594R | 605R | |||
mPW1PW91 | 1164R | 782R | 711R | 649R | 646R | 646R | 606R | 626R | 626R | 686R | 608R | 605R | 649R | 625R | 601R | 611R | 601R | 612R | |||
M06-2X | 1238R | 812R | 749R | 656R | 659R | 659R | 614R | 635R | 635R | 696R | 617R | 619R | 656R | 635R | 610R | 621R | 609R | 622R | |||
PBEPBE | 1106R | 757R | 681R | 624R | 623R | 623R | 580R | 601R | 601R | 662R | 579R | 577R | 626R | 597R | 570R | 581R | 570R | 580R | |||
PBEPBEultrafine | 757R | 623 | 623R | 580R | 601R | 662R | 579R | 577R | 626 | 597 | 570 | 581 | 570R | 580R | |||||||
PBE1PBE | 1171R | 712R | 712R | 650R | 647R | 647R | 606R | 627R | 627R | 687R | 608R | 606R | 650R | 626R | 601R | 611R | 601R | 612R | |||
HSEh1PBE | 1173R | 784R | 713R | 650R | 646R | 646R | 605R | 626R | 626R | 686R | 607R | 605R | 650R | 625R | 600R | 610R | 600R | 611R | |||
TPSSh | 1123R | 774R | 701R | 643R | 640R | 640R | 601R | 620R | 620R | 680R | 602R | 599R | 643R | 618R | 615R | 595R | 605R | 609R | 594R | 606R | |
wB97X-D | 1159R | 792R | 686R | 654R | 657R | 657R | 616R | 635R | 635R | 691R | 624R | 606R | 655R | 634R | 625R | 611R | 624R | 621R | 610R | 623R | |
B97D3 | 1023R | 719R | 680R | 612R | 609R | 609R | 574R | 588R | 588R | 648R | 567R | 568R | 614R | 584R | 577R | 564R | 569R | 572R | 564R | 569R | |
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-pVDZ | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 1151R | 788R | 740R | 652R | 662R | 662R | 606R | 640R | 640R | 692R | 603R | 619R | 662R | 653R | 642R | 605R | 626R | 642R | 605R | 629R |
MP2=FULL | 1158R | 790R | 740R | 657R | 662R | 662R | 611R | 643R | 643R | 719R | 615R | 619R | 663R | 669R | 657R | 607R | 643R | 663R | 609R | 640R | |
ROMP2 | 1151 | 740 | 740 | 652 | 662 | 662 | 605 | 640 | 640 | 692 | 603 | 619 | 661 | 654 | 605 | 605 | 629 | ||||
MP3 | 670 | 622 | |||||||||||||||||||
MP3=FULL | 670 | 627 | |||||||||||||||||||
MP4 | 767 | 649 | 628 | 610 | 649 | 645 | 591 | 614 | |||||||||||||
MP4=FULL | 769 | 648 | 632 | 651 | 660 | 592 | 631 | ||||||||||||||
B2PLYP | 1115R | 782R | 719R | 645R | 648R | 648R | 598R | 625R | 625R | 683R | 597R | 602R | 649R | 628R | 593R | 607R | 593R | 608R | |||
B2PLYP=FULL | 1112R | 782R | 719R | 646R | 648R | 648R | 599R | 626R | 626R | 692R | 601R | 602R | 649R | 632R | 594R | 612R | 594R | 612R | |||
B2PLYP=FULLultrafine | 1112R | 782R | 719R | 646R | 648R | 648R | 599R | 626R | 626R | 692R | 601R | 602R | 649R | 632R | 594R | 612R | 594R | 612R | |||
Configuration interaction | CID | 793 | 744 | 656 | 669 | 648 | 622 | 666 | 661 | 622 | 646 | ||||||||||
CISD | 788 | 739 | 652 | 665 | 644 | 619 | 663 | 660 | 619 | 644 | |||||||||||
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-pVDZ | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | 777 | 726 | 641 | 655 | 655 | 605 | 634 | 634 | 689 | 607 | 618 | 652 | 652 | 605 | 629 | 605 | 632 | |||
QCISD(T) | 656 | 633 | 603 | 616 | 652 | 650 | 604 | 625 | 603 | 629 | |||||||||||
QCISD(T)=FULL | 656 | 610 | 614 | 653 | 662 | 655 | 608 | 639 | 660 | 604 | 638 | ||||||||||
Coupled Cluster | CCD | 791 | 743 | 653 | 667 | 667 | 616 | 645 | 645 | 699 | 616 | 627 | 665 | 659 | 616 | 637 | 616 | 641 | |||
CCSD | 662 | 663 | 613 | 640 | 640 | 695 | 613 | 624 | 659 | 657 | 653 | 612 | 634 | 654 | 613 | 637 | |||||
CCSD=FULL | 662 | 720 | 623 | 624 | 660 | 670 | 664 | 614 | 648 | 670 | 616 | 647 | |||||||||
CCSD(T) | 658 | 657 | 607 | 636 | 635 | 690 | 605 | 619 | 654 | 652 | 645 | 606 | 627 | 645 | 606 | 630 | |||||
CCSD(T)=FULL | 657 | 617 | 618 | 656 | 665 | 658 | 607 | 641 | 663 | 610 | 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-pVDZ | daug-cc-pVTZ |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 620R | 618R | 588R | 577R | 651R | 654R | |||
ROHF | 651 | 654 | ||||||||
density functional | LSDA | 627R | ||||||||
BLYP | 577R | 574R | ||||||||
B1B95 | 616R | 615R | ||||||||
B3LYP | 593R | 590R | 566R | 564R | 604R | 602R | ||||
B3LYPultrafine | 604R | 602R | ||||||||
B3PW91 | 611R | 611R | ||||||||
mPW1PW91 | 618R | 618R | ||||||||
M06-2X | 629R | 634R | ||||||||
PBEPBE | 590R | 588R | ||||||||
PBEPBEultrafine | 590R | 588R | ||||||||
PBE1PBE | 619R | 618R | ||||||||
HSEh1PBE | 618R | 617R | ||||||||
TPSSh | 612R | 612R | ||||||||
wB97X-D | 610R | 606R | 574R | 566R | 629R | 621R | ||||
B97D3 | 576R | 576R | ||||||||
Moller Plesset perturbation | MP2 | 607R | 604R | 560R | 560R | 646R | 631R | |||
MP2=FULL | 656R | 631R | ||||||||
ROMP2 | 646 | 631 | ||||||||
MP3 | 656 | |||||||||
MP3=FULL | 666 | |||||||||
MP4 | 637 | |||||||||
MP4=FULL | 649 | |||||||||
B2PLYP | 620R | 614R | ||||||||
B2PLYP=FULL | 624R | 614R | ||||||||
B2PLYP=FULLultrafine | 624R | 614R | ||||||||
Configuration interaction | CID | 655 | 647 | |||||||
CISD | 654 | 646 | ||||||||
Quadratic configuration interaction | QCISD | 645 | 635 | |||||||
QCISD(T) | 644 | 634 | ||||||||
QCISD(T)=FULL | 654 | 632 | ||||||||
Coupled Cluster | CCD | 651 | 642 | |||||||
CCSD | 649 | 639 | ||||||||
CCSD=FULL | 658 | 640 | ||||||||
CCSD(T) | 646 | 634 | ||||||||
CCSD(T)=FULL | 656 | 634 |
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