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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 | PM6 | 504 |
---|---|---|
composite | G4 | 525 |
molecular mechanics | DREIDING | 1098 |
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 | 848 | 489 | 541 | 473 | 540 | 540 | 539 | 543 | 543 | 550 | 552 | 481 | 540 | 549 | 550 | 547 | 549 | 550 | 548 | |
density functional | LSDA | 749 | 526 | 541 | 514 | 541 | 541 | 538 | 542 | 542 | 542 | 540 | 547 | 526 | |||||||
BLYP | 497 | 511 | 480 | 506 | 506 | 502 | 504 | 504 | 508 | 495 | |||||||||||
B1B95 | 728 | 548 | 511 | 543 | 541 | 539 | 540 | 540 | 541 | 542 | 544 | 536 | |||||||||
B3LYP | 710 | 507 | 526 | 491 | 523 | 523 | 519 | 521 | 521 | 525 | 527 | 491 | 523 | 527 | 527 | 525 | 526 | 528 | |||
B3LYPultrafine | 523 | 526 | |||||||||||||||||||
B3PW91 | 516 | 534 | 502 | 534 | 534 | 532 | 535 | 535 | 538 | 524 | |||||||||||
mPW1PW91 | 789 | 519 | 538 | 505 | 539 | 539 | 537 | 540 | 540 | 543 | 545 | 529 | |||||||||
M06-2X | 541 | 535 | 538R | ||||||||||||||||||
PBEPBE | 510 | 523 | 494 | 522 | 522 | 519 | 521 | 521 | 524 | 526 | 522 | 526 | 512 | 527 | |||||||
PBEPBEultrafine | 521 | ||||||||||||||||||||
PBE1PBE | 540 | ||||||||||||||||||||
HSEh1PBE | 515 | 536 | 534 | 541 | |||||||||||||||||
TPSSh | 536 | 534 | 538 | 539 | |||||||||||||||||
wB97X-D | 562 | 555 | 550 | 559 | 518 | 550 | 566 | 563 | |||||||||||||
B97D3 | 490 | 515 | 513 | 512 | 516 | 486 | 517 | 515 | 516R | ||||||||||||
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 | 536 | 562 | 522 | 562 | 562 | 556 | 554 | 554 | 559 | 517 | 559 | 561 | 562 | 541 | 556 | 560 | 562 | |||
MP2=FULL | 536 | 563 | 563 | 557 | 553 | 553 | 566 | 537 | 571 | ||||||||||||
MP3 | 525 | ||||||||||||||||||||
MP3=FULL | 526 | 523 | |||||||||||||||||||
MP4 | 547 | 539 | 541 | ||||||||||||||||||
B2PLYP | 535 | 537 | |||||||||||||||||||
B2PLYP=FULLultrafine | 536R | 534R | 541R | 538 | |||||||||||||||||
Configuration interaction | CID | 531 | 529 | ||||||||||||||||||
CISD | 528 | ||||||||||||||||||||
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 | 453 | 512 | 512 | 510 | 512 | 511 | 503 | 517 | 518 | |||||||||||
QCISD(T) | 517 | 515 | |||||||||||||||||||
Coupled Cluster | CCD | 520 | 517 | 512 | |||||||||||||||||
CCSD | 515 | 513 | |||||||||||||||||||
CCSD(T) | 475 | 522 | 522 | 519 | 520 | 520 | 519 | 513 | 523 | 498 | 518 | 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 | 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 | 462 | 531 | 462 | 533 | 490 | 476 | 551 | ||
density functional | B1B95 | 520 | ||||||||
B3LYP | 482 | 517 | 480 | 517 | 501 | 494 | 527 | |||
PBEPBE | 526 | |||||||||
Moller Plesset perturbation | MP2 | 504 | 523 | 505 | 547 | 524 | 531 | 556 |
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