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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 | 875R |
|---|---|---|
| PM3 | 1141R | |
| PM6 | 642 |
| STO-3G | 3-21G | ||
|---|---|---|---|
| hartree fock | HF | 157R | 50R |
| ROHF | 652 | ||
| density functional | BLYP | 633R | 569R |
| B1B95 | 673R | 675R | |
| B3LYP | 658R | 590R | |
| B3LYPultrafine | 590R | ||
| B3PW91 | 662R | 603 | |
| mPW1PW91 | 668R | 606R | |
| M06-2X | 691R | 608R | |
| PBEPBE | 647R | 594R | |
| PBEPBEultrafine | 594R | ||
| PBE1PBE | 671R | 669R | |
| HSEh1PBE | 667R | 603R | |
| TPSSh | 657R | 597R | |
| wB97X-D | 650R | 610R | |
| B97D3 | 630R | 577R | |
| STO-3G | 3-21G | ||
| Moller Plesset perturbation | MP2 | 792R | 912R |
| MP2=FULL | 793R | 913R | |
| ROMP2 | 678 | 603 | |
| MP3=FULL | 883 | ||
| MP4 | 858 | ||
| MP4=FULL | 859 | ||
| B2PLYP | 679R | 614R | |
| B2PLYP=FULL | 679R | 614R | |
| B2PLYP=FULLultrafine | 679R | 614R | |
| Configuration interaction | CID | 827 | |
| CISD | 600 | ||
| STO-3G | 3-21G | ||
| Quadratic configuration interaction | QCISD | 537 | |
| Coupled Cluster | CCD | 846 | |
| STO-3G | 3-21G |
| CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 1R | 1R | 1R | 1R | 593R | 614R | |||
| ROHF | 673 | 675 | ||||||||
| density functional | LSDA | 730R | ||||||||
| BLYP | 646R | 652R | ||||||||
| B1B95 | 697R | 705R | ||||||||
| B3LYP | 562R | 565R | 569R | 571R | 668R | 676R | ||||
| B3LYPultrafine | 668R | 676R | ||||||||
| B3PW91 | 686R | 694R | ||||||||
| mPW1PW91 | 686R | 694R | ||||||||
| M06-2X | 660R | 672R | ||||||||
| PBEPBE | 678R | 684R | ||||||||
| PBEPBEultrafine | 678R | 684R | ||||||||
| PBE1PBE | 690R | 698R | ||||||||
| HSEh1PBE | 684R | 692R | ||||||||
| TPSSh | 677R | 683R | ||||||||
| wB97X-D | 563R | 564R | 562R | 587R | 688R | 694R | ||||
| B97D3 | 661R | 667R | ||||||||
| Moller Plesset perturbation | MP2 | 890R | 894R | 904R | 913R | 686R | 657R | |||
| MP2=FULL | 684R | 654R | ||||||||
| ROMP2 | 608 | 603 | ||||||||
| MP3 | 689 | 663 | ||||||||
| MP3=FULL | 687 | 660 | ||||||||
| MP4 | 673 | 652 | ||||||||
| MP4=FULL | 670 | 650 | ||||||||
| B2PLYP | 675R | 689R | ||||||||
| B2PLYP=FULL | 676R | 690R | ||||||||
| B2PLYP=FULLultrafine | 676R | 690R | ||||||||
| Configuration interaction | CID | 683 | 667 | |||||||
| CISD | 662 | 660 | ||||||||
| Quadratic configuration interaction | QCISD | 671 | 676 | |||||||
| QCISD(T) | 639 | 651 | ||||||||
| QCISD(T)=FULL | 642 | 655 | ||||||||
| Coupled Cluster | CCD | 686 | 660 | |||||||
| CCSD | 661 | 670 | ||||||||
| CCSD=FULL | 665 | 674 | ||||||||
| CCSD(T) | 655 | 665 | ||||||||
| CCSD(T)=FULL | 658 | 669 |
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