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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 | 794 |
|---|---|---|
| PM6 | 582 | |
| composite | G2 | 601 |
| G3 | 601 | |
| G3B3 | 517 | |
| G3MP2 | 601 | |
| G4 | 547 | |
| CBS-Q | 601 | |
| molecular mechanics | DREIDING | 687 |
| CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 528 | 625 | 522 | 621 | 514 | 517 | 613 | ||
| density functional | LSDA | 486 | 551 | 484 | 550 | 481 | 486 | |||
| BLYP | 444 | 497 | 443 | 497 | 444 | 447 | ||||
| B1B95 | 486 | 558 | 487 | 561 | 479 | 485 | ||||
| B3LYP | 472 | 536 | 470 | 535 | 468 | 471 | 539 | |||
| B3LYPultrafine | 469 | 537 | 467 | 537 | 462 | 464 | ||||
| B3PW91 | 486 | 556 | 484 | 555 | 477 | 481 | ||||
| mPW1PW91 | 494 | 567 | 492 | 566 | 484 | 488 | ||||
| M06-2X | 507 | 574 | 503 | 572 | 501 | 508 | ||||
| PBEPBE | 466 | 529 | 464 | 529 | 460 | 464 | 539 | |||
| PBEPBEultrafine | 461 | 531 | 459 | 531 | 452 | 455 | ||||
| PBE1PBE | 496 | 571 | 493 | 570 | 485 | 489 | ||||
| HSEh1PBE | 492 | 567 | 489 | 566 | 482 | 486 | ||||
| Moller Plesset perturbation | MP2 | 450 | 575 | 447 | 571 | 452 | 455 | 577 | ||
| MP2=FULL | 450 | 575 | 447 | 571 | 452 | 454 | ||||
| MP3 | 423 | 556 | 427 | 554 | 425 | 436 | ||||
| MP4 | 403 | 543 | 408 | 539 | 406 | 417 | ||||
| MP4=FULL | 403 | 543 | 408 | 539 | 406 | 417 | ||||
| B2PLYP | 463 | 553 | 461 | 550 | 461 | 463 | ||||
| Configuration interaction | CID | 421 | 578 | 430 | 577 | 421 | 441 | |||
| CISD | 412 | 575 | 423 | 574 | 414 | 435 | ||||
| Quadratic configuration interaction | QCISD | 398 | 553 | 404 | 550 | 399 | 414 | |||
| QCISD(T) | 390 | 536 | 394 | 533 | 390 | 402 | ||||
| QCISD(TQ) | 386 | 533 | 390 | 529 | 387 | 399 | ||||
| Coupled Cluster | CCD | 408 | 558 | 415 | 556 | 408 | 423 | |||
| CCSD | 398 | 554 | 404 | 551 | 399 | 414 | ||||
| CCSD=FULL | 398 | 554 | 404 | 551 | 399 | 417 | ||||
| CCSD(T) | 389 | 536 | 394 | 533 | 390 | 402 | ||||
| CCSD(T)=FULL | 389 | 536 | 394 | 533 | 390 | 402 |
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