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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 | PM3 | 911 |
---|---|---|
PM6 | 784 | |
composite | G3B3 | 545 |
G4 | 518 | |
CBS-Q | 584 |
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-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 759 | 525 | 560 | 589 | 616 | 616 | 625 | 554 | 554 | 574 | 545 | 549 | 546 | 550 | 545 | 545 | 550 | 545 | |
ROHF | 470 | 499 | 505 | 547 | 547 | 548 | 489 | 489 | 485 | 489 | 484 | 484 | 479 | 482 | 483 | |||||
density functional | LSDA | 1569 | 556 | 580 | 602 | 602 | 619 | 560 | 560 | 563 | 558 | 555 | 562 | 553 | 561 | |||||
BLYP | 1525 | 492 | 505 | 522 | 550 | 550 | 561 | 502 | 502 | 523 | 498 | 494 | 503 | 492 | 501 | |||||
B1B95 | 1545 | 529 | 546 | 579 | 579 | dnf | 532 | 532 | 548 | 527 | 531 | 528 | 528 | 526 | ||||||
B3LYP | 1561 | 494 | 517 | 529 | 561 | 561 | 572 | 513 | 513 | 533 | 509 | 508 | 512 | 511 | 505 | 511 | 510 | |||
B3LYPultrafine | 495 | 562 | 562 | 575 | 511 | 508 | 504 | 511 | 501 | 509 | ||||||||||
B3PW91 | 1541 | 502 | 534 | 549 | 578 | 578 | 591 | 534 | 534 | 546 | 530 | 530 | 532 | 528 | 530 | |||||
mPW1PW91 | 1534 | 505 | 537 | 555 | 582 | 582 | 595 | 537 | 537 | 548 | 534 | 534 | 534 | 531 | 533 | |||||
M06-2X | 1615 | 488 | 535 | 516 | 574 | 574 | 588 | 529 | 529 | 539 | 536R | 526 | 528 | 519 | 523 | 518 | ||||
PBEPBE | dnf | 507 | 533 | 549 | 577 | 577 | 590 | 534 | 534 | 547 | 530 | 530 | 533 | 528 | 531 | |||||
PBEPBEultrafine | 513 | 581 | 581 | 595 | 534 | 531 | 529 | 534 | 526 | 533 | ||||||||||
PBE1PBE | 1536 | 539 | 556 | 584 | 584 | 597 | 539 | 539 | 551 | 536 | 536 | 536 | 533 | 535 | ||||||
HSEh1PBE | 1543 | 505 | 538 | 554 | 582 | 582 | 595 | 538 | 538 | 550 | 535 | 535 | 535 | 532 | 534 | |||||
TPSSh | 1514 | 508 | 535 | 551 | 578 | 578 | 591 | 535 | 535 | 547 | 531 | 532 | 533 | 531 | 530 | 532 | 531 | |||
wB97X-D | 639 | 512 | 540 | 554 | 578 | 578 | 589 | 530 | 530 | 544 | 534 | 527 | 530 | 526 | 522 | 528 | 525 | |||
B97D3 | 514 | 509R | ||||||||||||||||||
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-pVTZ | ||
Moller Plesset perturbation | MP2 | 711 | 522 | 574 | 579 | 607 | 607 | 615 | 557 | 557 | 575 | 569 | 557 | 587 | 577 | 547 | 587 | 578 | ||
MP2=FULL | 708 | 523 | 576 | 578 | 607 | 607 | 616 | 569 | 569 | 580 | 568 | 561 | 615 | 604 | 553 | 617 | 613 | |||
ROMP2 | 1494 | 546 | 527 | 583 | 583 | 591 | 534 | 534 | 560 | 543 | 536 | 569 | 527 | |||||||
MP3 | 588 | 544 | ||||||||||||||||||
MP3=FULL | 506 | 560 | 558 | 586 | 586 | 594 | 539 | 539 | 565 | 541 | 536 | 583 | 525 | 584 | ||||||
MP4 | 495 | 576 | 526 | 541 | 522 | 560 | 507 | 557 | ||||||||||||
MP4=FULL | 495 | 574 | 540 | 527 | 589 | 513 | 589 | |||||||||||||
B2PLYP | dnf | 493 | 528 | 525 | 564 | 564 | 573 | 517 | 517 | 542 | 518 | 517 | 526 | 513 | 525 | |||||
B2PLYP=FULL | dnf | 493 | 529 | 525 | 564 | 564 | 574 | 521 | 521 | 545 | 518 | 518 | 535 | 515 | 534 | |||||
B2PLYP=FULLultrafine | dnf | 490 | 525 | 524 | 564R | 564 | 575 | 519 | 519 | 544 | 517 | 515R | 534R | 512 | 534 | |||||
Configuration interaction | CID | 502 | 553 | 558 | 585 | 532 | ||||||||||||||
CISD | 496 | 545 | 542 | 575 | 524 | |||||||||||||||
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-pVTZ | ||
Quadratic configuration interaction | QCISD | 484 | 522 | 525 | 563 | 563 | 572 | 511 | 511 | 544 | 519 | 510 | 543 | 501 | 544 | |||||
QCISD(T) | 560 | 511 | 519 | 509 | 545 | 500 | 544 | |||||||||||||
QCISD(T)=FULL | 563 | 574 | 514 | 574 | 564 | 506 | 574 | 569 | ||||||||||||
QCISD(TQ) | 554 | 567 | 503 | 538 | 532 | 495 | 536 | dnf | ||||||||||||
QCISD(TQ)=FULL | 558 | 571 | 507 | 565 | dnf | 500 | dnf | dnf | ||||||||||||
Coupled Cluster | CCD | 499 | 549 | 553 | 579 | 579 | 585 | 526 | 526 | 552 | 535 | 522 | 553 | 508 | 553 | |||||
CCSD | 563 | 543 | 519 | 511 | 541 | 501 | 542 | 537 | ||||||||||||
CCSD=FULL | 564 | 552 | 518 | 514 | 567 | 560 | 506 | 570 | 568 | |||||||||||
CCSD(T) | 561 | 561 | 514 | 521 | 512 | 546 | 503 | 544 | 538 | |||||||||||
CCSD(T)=FULL | 563 | 520 | 516 | 576 | 564 | 508 | 572 | 568 | ||||||||||||
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-pVTZ |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 537 | 536 | 517 | 496 | 548 | ||||
density functional | B3LYP | 496 | 495 | 481 | 467 | 513 | ||||
PBEPBE | 533 | |||||||||
wB97X-D | 521 | 518 | 488 | 491 | ||||||
Moller Plesset perturbation | MP2 | 552 | 555 | 507 | 479 | 569 |
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