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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 | 624 |
---|---|---|
PM6 | 649 | |
composite | G4 | 499 |
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 | 477 | 581 | 507 | 593 | 593 | 591 | 589 | 597 | 593 | 594 | 597 | 574 | 566 | 591 | ||||||
density functional | LSDA | 641 | 446 | 482 | 476 | ||||||||||||||||
BLYP | 477 | 470 | 480 | 512 | 455 | 455 | 447 | 466 | 457 | 518 | |||||||||||
B3LYP | 503 | 503 | 446 | 488 | 543 | 541 | 541 | 548 | 544 | 545 | 498 | 491 | |||||||||
B3LYPultrafine | 499 | 498 | |||||||||||||||||||
B3PW91 | 514 | 514 | 457 | 557 | 557 | 500 | 493 | 561 | 510 | 502 | 560 | ||||||||||
mPW1PW91 | 520 | 564 | 508 | 508 | 562 | 519 | 510 | 567 | |||||||||||||
M06-2X | 584 | 579 | 575R | ||||||||||||||||||
PBEPBE | 483 | ||||||||||||||||||||
PBE1PBE | 565 | ||||||||||||||||||||
HSEh1PBE | 518 | 561 | 560 | 564 | |||||||||||||||||
TPSSh | 553 | 552 | 557 | 556 | |||||||||||||||||
wB97X-D | 611 | 587 | 586 | 583 | 586 | 586 | 584 | 582 | |||||||||||||
B97D3 | 485 | 526 | 525 | 525 | 532 | 529 | 531 | 530 | 528R | ||||||||||||
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 | 382 | 526 | 415 | 510 | 555 | 553 | 501 | 556 | 557 | 551 | 548 | 519 | 522 | 504 | 522 | 522 | ||||
MP2=FULL | 381 | 525 | 414 | 512 | 558 | 555 | 553 | 559 | 550 | 521 | 505 | 526 | 529 | ||||||||
MP3 | 503 | ||||||||||||||||||||
MP3=FULL | 562 | 511 | |||||||||||||||||||
MP4 | 381 | 514 | 414 | 499 | 538 | 536 | 538 | 506 | 489 | ||||||||||||
B2PLYP | 543 | 503 | |||||||||||||||||||
B2PLYP=FULLultrafine | 494R | 494R | 505R | 505 | |||||||||||||||||
Configuration interaction | CID | 496 | 546 | 444 | 574 | 531 | 572 | 543 | 525 | 576 | |||||||||||
CISD | 495 | 542 | 441 | 569 | 569 | 527 | 540 | 522 | 572 | ||||||||||||
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 | 478 | 531 | 427 | 515 | 551 | 549 | 556 | 544 | 527 | 508 | ||||||||||
QCISD(T) | 543 | 501 | 490 | 509 | 491 | 540 | 522 | ||||||||||||||
Coupled Cluster | CCD | 537 | 432 | 521 | 561 | 560 | 566 | 551 | 533 | 514 | |||||||||||
CCSD | 557 | 517 | 508 | 529 | 510 | 559 | 541 | ||||||||||||||
CCSD(T) | 545 | 545 | 492 | 492 | 543 | 525 | |||||||||||||||
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 | 508 | 572 | 508 | 565 | 515 | 477 | 594 | ||
density functional | B1B95 | 495 | ||||||||
B3LYP | 444 | 493 | 444 | 489 | 446 | 420 | 498 | |||
PBEPBE | 540 | |||||||||
Moller Plesset perturbation | MP2 | 419 | 514 | 418 | 506 | 425 | 385 | 560 |
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