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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 | 904 |
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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 | aug-cc-pVTZ | daug-cc-pVTZ | ||
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hartree fock | HF | 333 | 729 | 614 | 548 | ||||||||||||
ROHF | 861 | 861 | 611 | 658 | 658 | 551 | 553 | 686 | 555 | ||||||||
density functional | LSDA | 838 | 1038 | 1038 | 918 | 949 | 949 | 755 | 770 | 770 | 963 | ||||||
BLYP | 873 | ||||||||||||||||
B1B95 | 960 | 818 | 844 | 856 | 616 | 665 | 665 | 868 | 608 | ||||||||
B3LYP | 599 | ||||||||||||||||
B3LYPultrafine | 603 | ||||||||||||||||
B3PW91 | 956 | 956 | 822 | 860 | 860 | 627 | 670 | 670 | 872 | ||||||||
M06-2X | 1123 | 673 | 563R | ||||||||||||||
PBEPBE | 675 | ||||||||||||||||
PBE1PBE | 848 | ||||||||||||||||
HSEh1PBE | 731 | 851 | 621 | 627 | |||||||||||||
TPSSh | 878 | 653 | 892 | 658 | |||||||||||||
wB97X-D | 977 | 859 | 615 | 632 | 609 | 615 | 625 | 654 | |||||||||
B97D3 | 1017 | 837 | 657 | 674 | 645 | 631 | 654 | 644 | 628R | ||||||||
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 | aug-cc-pVTZ | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 642 | 806 | 918 | 710 | 640 | 890 | 634 | 622 | 610 | |||||||
MP2=FULL | 637 | 798 | 888 | 642 | 642 | 720 | 635 | ||||||||||
MP3=FULL | 710 | 544 | |||||||||||||||
MP4 | 2642 | ||||||||||||||||
B2PLYP | 589 | 620 | |||||||||||||||
B2PLYP=FULLultrafine | 835R | 612R | 619R | 609 | |||||||||||||
Configuration interaction | CISD | 799 | 799 | 650 | |||||||||||||
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 | aug-cc-pVTZ | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | 870 | |||||||||||||||
Coupled Cluster | CCD | 756 | |||||||||||||||
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 | aug-cc-pVTZ | 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 | ||||||||
density functional | B1B95 | 688 | ||||||||
B3LYP | 603 | |||||||||
PBEPBE | 667 | |||||||||
Moller Plesset perturbation | MP2 | 567 | 566 | 569 | 603 | 606 |
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