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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 | 719 |
---|---|---|
PM6 | 785 | |
composite | G2 | 615 |
G3 | 615 | |
G3MP2 | 615 | |
G4 | 595 | |
CBS-Q | 615 | |
molecular mechanics | DREIDING | 1062 |
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 | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 684 | 443 | 637 | 422 | 615 | 615 | 614 | 620 | 621 | 619 | 622 | 608 | 591 | 606 | 616 | 584 | 606 | 615 | 617 | 605 |
ROHF | 571 | 694 | 681 | 681 | 679 | 683 | 668 | 681 | |||||||||||||
density functional | LSDA | 782 | 578 | 634 | 562 | 619 | 619 | 618 | 624 | 624 | 622 | 606 | 619 | 601 | |||||||
BLYP | 740 | 536 | 591 | 516 | 571 | 570 | 568 | 573 | 573 | 574 | 561 | 571 | 555 | ||||||||
B1B95 | 769 | 632 | 549 | 622 | 620 | dnf | 623 | 623 | 618 | 605 | 615 | dnf | |||||||||
B3LYP | 751 | 544 | 611 | 525 | 592 | 592 | 590 | 595 | 595 | 595 | 596 | 589 | 579 | 591 | 572 | 589 | 594 | 596 | |||
B3LYPultrafine | 592 | 589 | |||||||||||||||||||
B3PW91 | 766 | 564 | 630 | 547 | 616 | 616 | 615 | 620 | 619 | 617 | 601 | 613 | 595 | ||||||||
mPW1PW91 | 770 | 567 | 635 | 550 | 623 | 623 | 621 | 626 | 625 | 623 | 607 | 619 | 601 | ||||||||
M06-2X | 636 | 621 | 622R | ||||||||||||||||||
PBEPBE | 761 | 558 | 600 | 600 | 598 | 602 | 602 | 602 | 603 | 587 | 598 | 602 | |||||||||
PBEPBEultrafine | 598 | ||||||||||||||||||||
PBE1PBE | 622 | ||||||||||||||||||||
HSEh1PBE | 563 | 618 | 616 | 614 | |||||||||||||||||
TPSSh | 621 | 619 | 621 | 616 | |||||||||||||||||
wB97X-D | 650 | 626 | 624 | 629 | 620 | 624 | 620 | 619 | |||||||||||||
B97D3 | 533 | 579 | 577 | 579 | 581 | 575 | 577 | 576 | 579R | ||||||||||||
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 | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 840 | 676 | 713 | 652 | 707 | 707 | 703 | 702 | 702 | 703 | 702 | 695 | 703 | 707 | 683 | 701 | 707 | 699 | ||
MP2=FULL | 842 | 676 | 706 | 706 | 701 | 699 | 699 | 696 | 704 | 683 | 688 | ||||||||||
MP3 | 652 | 652 | |||||||||||||||||||
MP3=FULL | 650 | 646 | |||||||||||||||||||
MP4 | 669 | 665 | 654 | ||||||||||||||||||
B2PLYP | 623 | 620 | 616 | ||||||||||||||||||
B2PLYP=FULL | 566 | 623 | 620 | ||||||||||||||||||
B2PLYP=FULLultrafine | 623R | 607R | 618R | 616 | |||||||||||||||||
Configuration interaction | CID | 640 | 640 | ||||||||||||||||||
CISD | 629 | ||||||||||||||||||||
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 | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | 524 | 603 | 602 | 600 | 605 | 604 | 573 | 589 | 594 | |||||||||||
QCISD(T) | 612 | 615 | |||||||||||||||||||
Coupled Cluster | CCD | 635 | 633 | ||||||||||||||||||
CCSD | 610 | 612 | |||||||||||||||||||
CCSD(T) | 624 | 624 | 625 | 616 | 611 | ||||||||||||||||
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 | daug-cc-pVTZ |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 419 | 607 | 419 | 606 | 424 | 418 | 619 | ||
density functional | B1B95 | 544 | 594 | |||||||
B3LYP | 517 | 587 | 517 | 584 | 522 | 528 | 596 | |||
PBEPBE | 602 | |||||||||
Moller Plesset perturbation | MP2 | 623 | 683 | 626 | 687 | 644 | 658 | 700 |
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