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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 | 625 |
|---|---|---|
| PM6 | 524 | |
| composite | G2 | 587R |
| G3 | 549R | |
| G3B3 | 560 | |
| G3MP2 | 549R | |
| G4 | 558 | |
| CBS-Q | 580R |
| 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 | 770R | 573R | 606R | 574R | 587R | 587R | 554R | 562R | 562R | 570R | 560R | 551R | 556R | 560R | 560R | 543R | 559R | 559R | 545R | 559R |
| density functional | LSDA | 754 | 585 | 617 | 593 | 599 | 599 | 565 | 576 | 576 | 584 | 566 | 576 | 565 | |||||||
| BLYP | 743R | 571R | 598R | 573R | 579R | 579R | 541R | 549R | 549R | 560R | 544R | 536R | 549R | 545R | 534R | 545R | 533R | 544R | |||
| B1B95 | 757R | 600R | 600R | 576R | 590R | 590R | dnf | 556R | dnf | 566R | 6464i1R | 550R | 557R | 558R | 546R | 557R | 566R | 1820i1R | |||
| B3LYP | 755R | 578R | 608R | 580R | 588R | 588R | 552R | 560R | 560R | 571R | 556R | 547R | 557R | 557R | 558R | 544R | 557R | 557R | 543R | 556R | |
| B3LYPultrafine | 578R | 588 | 588R | 552R | 560R | 571R | 556R | 547R | 557R | 557R | 544R | 557 | 543R | 556R | |||||||
| B3PW91 | 750R | 570 | 598 | 572 | 583 | 583 | 549 | 558 | 558R | 565R | 555R | 545R | 552 | 555 | 541R | 556R | 541R | 555R | |||
| mPW1PW91 | 754R | 574R | 603R | 575R | 586R | 586R | 552R | 562R | 562R | 569R | 559R | 549R | 555R | 560R | 544R | 560R | 544R | 559R | |||
| M06-2X | 731R | 564R | 619R | 579R | 583R | 583R | 556R | 562R | 562R | 566R | 560R | 554R | 563R | 559R | 552R | 559R | 550R | 559R | |||
| PBEPBE | 746R | 571R | 597R | 573R | 581R | 581R | 546R | 555R | 555R | 563R | 551R | 542R | 550R | 552R | 539R | 552R | 538R | 551R | |||
| PBEPBEultrafine | 571R | 581 | 581R | 546R | 555R | 563R | 551R | 542R | 550R | 552R | 539R | 552R | 538R | 551R | |||||||
| PBE1PBE | 759R | 605R | 605R | 578R | 589R | 589R | 556R | 565R | 565R | 573R | 562R | 552R | 558R | 563R | 548R | 563R | 548R | 562R | |||
| HSEh1PBE | 756R | 575R | 604R | 577R | 588R | 588R | 555R | 562R | 562R | 570R | 559R | 549R | 557R | 560R | 546R | 560R | 546R | 559R | |||
| TPSSh | 749R | 573R | 599R | 574R | 583R | 583R | 550R | 559R | 559R | 566R | 556R | 546R | 553R | 557R | 556R | 542R | 557R | 556R | 542R | 556R | |
| wB97X-D | 739R | 561R | 581R | 562R | 563R | 563R | 535R | 539R | 539R | 544R | 534R | 527R | 538R | 536R | 535R | 521R | 535R | 535R | 523R | 535R | |
| B97D3 | 727R | 552R | 584R | 558R | 567R | 567R | 530R | 536R | 536R | 547R | 531R | 524R | 536R | 532R | 533R | 521R | 532R | 532R | 520R | 531R | |
| 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 | 776R | 573R | 603R | 569R | 581R | 581R | 547R | 569R | 569R | 566R | 554R | 549R | 557R | 563R | 564R | 531R | 558R | 559R | 531R | 556R |
| MP2=FULL | 776R | 573R | 604R | 570R | 582R | 582R | 548R | 574R | 574R | 576R | 562R | 550R | 557R | 575R | 576R | 530R | 575R | 576R | 555R | 575R | |
| MP3 | 582 | 582 | 555 | 550 | 558 | 563 | 532 | 558 | |||||||||||||
| MP3=FULL | 572 | 604 | 569 | 583 | 583 | 549 | 576 | 576 | 578 | 563 | 550 | 558 | 575 | 527 | 576 | 557 | 576 | ||||
| MP4 | 767 | 571 | 581 | 570 | 566 | 553 | 548 | 556 | 562 | 530 | 556 | 529 | 555 | ||||||||
| MP4=FULL | 571 | 582 | 574 | 560 | 556 | 573 | 524 | 574 | 553 | 574 | |||||||||||
| B2PLYP | 764R | 579R | 609R | 578R | 589R | 589R | 553R | 567R | 567R | 572R | 558R | 551R | 560R | 562R | 543R | 560R | 542R | 559R | |||
| B2PLYP=FULL | 764R | 579R | 609R | 578R | 589R | 589R | 554R | 568R | 568R | 575R | 561R | 552R | 560R | 566R | 543R | 565R | 549R | 565R | |||
| B2PLYP=FULLultrafine | 764R | 579R | 609R | 578R | 589R | 589R | 554R | 568R | 568R | 575R | 561R | 552R | 560R | 566R | 543R | 565R | 549R | 565R | |||
| Configuration interaction | CID | 572 | 603 | 568 | 583 | 570 | 570 | 569 | 558 | 558 | 565 | 535 | 561 | ||||||||
| CISD | 570 | 603 | 567 | 582 | 570 | 570 | 569 | 557 | 557 | 564 | 534 | 561 | |||||||||
| 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 | 769 | 569 | 601 | 565 | 581 | 581 | 547 | 569 | 569 | 567 | 554 | 548 | 556 | 562 | 532 | 559 | 531 | 558 | ||
| QCISD(T) | 569 | 601 | 566 | 580 | 547 | 569 | 569 | 565 | 553 | 547 | 555 | 562 | 529 | 556 | 529 | 555 | |||||
| QCISD(T)=FULL | 581 | 547 | 560 | 555 | 573 | 576 | 523 | 574 | 576 | 552 | 574 | ||||||||||
| Coupled Cluster | CCD | 775 | 571 | 602 | 567 | 582 | 582 | 548 | 570 | 570 | 568 | 555 | 549 | 557 | 563 | 533 | 559 | 533 | 559 | ||
| CCSD | dnf | dnf | dnf | dnf | 582 | dnf | dnf | dnf | dnf | 555 | 548 | 557 | 562 | 565 | 532 | 559 | 561 | 532 | 558 | ||
| CCSD=FULL | 582 | 577 | 563 | 549 | 557 | 574 | 578 | 526 | 576 | 578 | 556 | 577 | |||||||||
| CCSD(T) | dnf | 601 | 566 | 581 | 581 | 581 | 569 | 569 | 565 | 553 | 547 | 556 | 562 | 563 | 530 | 558 | 560 | 529 | 555 | ||
| CCSD(T)=FULL | 582 | 560 | 548 | 555 | 573 | 576 | 524 | 574 | 576 | 553 | 574 | ||||||||||
| 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 | 505R | 506R | 527R | 518R | 561R | 563R | |||
| density functional | LSDA | 568R | ||||||||
| BLYP | 544R | 548R | ||||||||
| B1B95 | 557R | 550R | ||||||||
| B3LYP | 497R | 496R | 527R | 517R | 556R | 560R | ||||
| B3LYPultrafine | 556R | 560R | ||||||||
| B3PW91 | 554R | 558R | ||||||||
| mPW1PW91 | 559R | 562R | ||||||||
| M06-2X | 559R | 560R | ||||||||
| PBEPBE | 551R | 555R | ||||||||
| PBEPBEultrafine | 551R | 555R | ||||||||
| PBE1PBE | 562R | 566R | ||||||||
| HSEh1PBE | 559R | 563R | ||||||||
| TPSSh | 556R | 559R | ||||||||
| wB97X-D | 503R | 488R | 513R | 499R | 535R | 538R | ||||
| B97D3 | 531R | 535R | ||||||||
| Moller Plesset perturbation | MP2 | 495R | 496R | 533R | 515R | 563R | 559R | |||
| MP2=FULL | 573R | 564R | ||||||||
| MP3 | 564 | 560 | ||||||||
| MP3=FULL | 574 | 565 | ||||||||
| MP4 | 562 | 557 | ||||||||
| MP4=FULL | 573 | 563 | ||||||||
| B2PLYP | 562R | 563R | ||||||||
| B2PLYP=FULL | 565R | 564R | ||||||||
| B2PLYP=FULLultrafine | 565R | 564R | ||||||||
| Configuration interaction | CID | 565 | 562 | |||||||
| CISD | 565 | 562 | ||||||||
| Quadratic configuration interaction | QCISD | 563 | 559 | |||||||
| QCISD(T) | 562 | 557 | ||||||||
| QCISD(T)=FULL | 573 | 562 | ||||||||
| Coupled Cluster | CCD | 564 | 560 | |||||||
| CCSD | 563 | 559 | ||||||||
| CCSD=FULL | 573 | 564 | ||||||||
| CCSD(T) | 562 | 557 | ||||||||
| CCSD(T)=FULL | 573 | 563 |
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