Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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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 | 592 | 635 | 635 | 636 | 701 | 701 | 701 | 710 | 710 | 709 | 715 | 716 | 701 | 714 | 715 | 702 | 714 | 715 | 702 | 714 |
density functional | BLYP | 503 | 610 | 610 | 609 | 609 | 609 | 606 | 622 | 622 | 612 | 623 | 624 | 648 | 625 | 606 | 623 | 606 | 623 | ||
B1B95 | 526 | 637 | 637 | 638 | 685 | 685 | 685 | 693 | 693 | 690 | 697 | 698 | 684 | 697 | 687 | 697 | 687 | 697 | |||
B3LYP | 501 | 628 | 628 | 627 | 673 | 673 | 673 | 682 | 682 | 679 | 687 | 686 | 672 | 687 | 688 | 674 | 687 | 688 | 674 | 687 | |
B3LYPultrafine | 628 | 673 | 673 | 673 | 682 | 679 | 687 | 686 | 672 | 687 | 674 | 687 | 674 | 687 | |||||||
B3PW91 | 506 | 628 | 628 | 629 | 674 | 674 | 673 | 682 | 682 | 679 | 686 | 686 | 672 | 686 | 674 | 686 | 674 | 686 | |||
mPW1PW91 | 501 | 630 | 630 | 631 | 677 | 677 | 677 | 685 | 685 | 682 | 689 | 689 | 676 | 689 | 678 | 689 | 678 | 689 | |||
M06-2X | 617 | 660 | 660 | 661 | 714 | 714 | 714 | 721 | 721 | 720 | 726 | 726 | 714 | 726 | 717 | 726 | 717 | 726 | |||
PBEPBE | 519 | 614 | 614 | 615 | 615 | 615 | 613 | 661 | 661 | 618 | 626 | 629 | 653 | 628 | 612 | 626 | 612 | 626 | |||
PBEPBEultrafine | 614 | 615 | 615 | 613 | 661 | 618 | 626 | 629 | 653 | 628 | 612 | 626 | 612 | 626 | |||||||
PBE1PBE | 506 | 630 | 630 | 632 | 677 | 677 | 677 | 685 | 685 | 683 | 689 | 690 | 676 | 689 | 678 | 689 | 678 | 689 | |||
HSEh1PBE | 504 | 630 | 630 | 631 | 677 | 677 | 676 | 684 | 684 | 681 | 688 | 689 | 675 | 688 | 677 | 688 | 677 | 688 | |||
TPSSh | 498 | 614 | 614 | 617 | 660 | 660 | 659 | 668 | 668 | 665 | 671 | 672 | 659 | 672 | 672 | 660 | 672 | 672 | 660 | 672 | |
wB97X-D | 596 | 645 | 645 | 645 | 692 | 692 | 693 | 700 | 700 | 698 | 706 | 706 | 691 | 706 | 707 | 694 | 707 | 707 | 694 | 707 | |
B97D3 | 512 | 606 | 606 | 608 | 649 | 649 | 649 | 656 | 656 | 617 | 624 | 660 | 648 | 625 | 625 | 650 | 623 | 624 | 650 | 623 | |
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 | 619 | 668 | 668 | 683 | 713 | 713 | 715 | 720 | 720 | 719 | 725 | 728 | 710 | 724 | 728 | 712 | 724 | 729 | 712 | 724 |
MP2=FULL | 619 | 668 | 668 | 683 | 714 | 714 | 716 | 721 | 721 | 721 | 726 | 729 | 710 | 727 | 731 | 713 | 729 | 731 | 713 | 729 | |
B2PLYP | 538 | 635 | 635 | 639 | 683 | 683 | 684 | 691 | 691 | 689 | 695 | 697 | 681 | 695 | 683 | 695 | 683 | 695 | |||
B2PLYP=FULL | 538 | 635 | 635 | 639 | 683 | 683 | 684 | 691 | 691 | 689 | 696 | 697 | 681 | 696 | 683 | 696 | 683 | 696 | |||
B2PLYP=FULLultrafine | 0 | 0 | 0 | 0 | 683 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | |||
Configuration interaction | CID | 654 | 654 | 659 | 712 | 720 | 727 | 710 | 727 | 711 | 727 | ||||||||||
CISD | 645 | 645 | 650 | 705 | 714 | 720 | 703 | 720 | 703 | 720 | |||||||||||
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 | 612 | 638 | 641 | 658 | 700 | 699 | 655 | 708 | 709 | 715 | 696 | 706 | 695 | 712 | 696 | 712 | ||||
QCISD(T) | 695 | 703 | 706 | 710 | 692 | 706 | 690 | 705 | 691 | 705 | |||||||||||
QCISD(T)=FULL | 696 | 696 | 693 | 710 | 713 | 691 | 710 | 712 | 691 | 710 | |||||||||||
Coupled Cluster | CCD | 652 | 652 | 657 | 665 | 711 | 712 | 661 | 719 | 721 | 727 | 709 | 725 | 709 | 725 | 710 | 725 | ||||
CCSD | 659 | 712 | 718 | 699 | 716 | 720 | 698 | 715 | 720 | 700 | 715 | ||||||||||
CCSD=FULL | 703 | 714 | 719 | 700 | 720 | 723 | 699 | 720 | 722 | 701 | 721 | ||||||||||
CCSD(T) | 697 | 697 | 697 | 704 | 704 | 704 | 707 | 711 | 694 | 708 | 712 | 692 | 707 | 711 | 692 | 707 | |||||
CCSD(T)=FULL | 698 | 709 | 712 | 695 | 712 | 714 | 693 | 712 | 714 | 693 | 712 | ||||||||||
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 | 594 | 666 | 605 | 694 | 607 | 607 | 716 | ||
density functional | BLYP | 624 | ||||||||
B1B95 | 698 | |||||||||
B3LYP | 576 | 630 | 588 | 653 | 596 | 596 | 688 | |||
B3LYPultrafine | 688 | |||||||||
B3PW91 | 687 | |||||||||
mPW1PW91 | 690 | |||||||||
M06-2X | 726 | |||||||||
PBEPBE | 627 | |||||||||
PBEPBEultrafine | 627 | |||||||||
PBE1PBE | 690 | |||||||||
HSEh1PBE | 689 | |||||||||
TPSSh | 672 | |||||||||
wB97X-D | 597 | 652 | 611 | 676 | 618 | 618 | 707 | |||
B97D3 | 625 | |||||||||
Moller Plesset perturbation | MP2 | 616 | 690 | 634 | 707 | 663 | 664 | 726 | ||
MP2=FULL | 727 | |||||||||
B2PLYP | 696 | |||||||||
B2PLYP=FULL | 697 | |||||||||
B2PLYP=FULLultrafine | 0 |
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