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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 | 467 |
---|---|---|
PM3 | 429 | |
PM6 | 529 | |
composite | G2 | 479 |
G3 | 479 | |
G3B3 | 475 | |
G4 | 481 | |
CBS-Q | 479 |
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 | 425 | 458 | 481 | 433 | 479 | 479 | 477 | 485 | 485 | 492 | 496 | 480 | 486 | 497 | 496 | 485 | 494 | 495 | 487 | 494 |
ROHF | 489 | 494 | 469 | 490 | 490 | 486 | 493 | 493 | 501 | 489 | 497 | 503 | 501 | 493 | 500 | 500 | 495 | 500 | |||
density functional | BLYP | 609 | 464 | 466 | 444 | 458 | 458 | 454 | 461 | 461 | 462 | 467 | 453 | 467 | 467 | 461 | 468 | 462 | 468 | ||
B1B95 | 617 | 485 | 485 | 465 | 471 | 471 | dnf | 474 | 474 | 475 | 480 | 471 | 476 | 478 | 473 | 478 | dnf | dnf | |||
B3LYP | 616 | 478 | 481 | 458 | 475 | 475 | 471 | 478 | 478 | 481 | 485 | 472 | 483 | 486 | 488 | 478 | 486 | 487 | 479 | 486 | |
B3LYPultrafine | 478 | 475 | 475 | 470 | 478 | 481 | 485 | 472 | 483 | 486 | 478 | 486 | 479 | 486 | |||||||
B3PW91 | 616 | 478 | 481 | 457 | 475 | 475 | 471 | 479 | 479 | 481 | 487 | 473 | 482 | 487 | 479 | 487 | 479 | 488 | |||
mPW1PW91 | 617 | 481 | 484 | 460 | 478 | 478 | 475 | 482 | 482 | 485 | 491 | 477 | 485 | 491 | 481 | 491 | 483 | 491 | |||
M06-2X | 572 | 453 | 473 | 452 | 487 | 487 | 482 | 495 | 495 | 494 | 501R | 488 | 494 | 499 | 488 | 497 | 488 | 496 | |||
PBEPBE | 617 | 470 | 471 | 448 | 463 | 463 | 460 | 468 | 468 | 468 | 475 | 460 | 471 | 474 | 467 | 475 | 468 | 476 | |||
PBEPBEultrafine | 468 | 463 | 463 | 459 | 468 | 469 | 475 | 459 | 471 | 475 | 466 | 476 | 468 | 476 | |||||||
PBE1PBE | 618 | 485 | 485 | 461 | 479 | 479 | 476 | 484 | 484 | 486 | 492 | 478 | 486 | 492 | 483 | 492 | 484 | 492 | |||
HSEh1PBE | 616 | 480 | 483 | 460 | 477 | 477 | 473 | 481 | 481 | 483 | 489 | 476 | 484 | 489 | 481 | 489 | 482 | 489 | |||
TPSSh | 620 | 480 | 481 | 458 | 476 | 476 | 473 | 480 | 480 | 481 | 488 | 474 | 483 | 487 | 487 | 479 | 487 | 487 | 480 | 487 | |
wB97X-D | 604 | 471 | 492 | 457 | 471 | 471 | 470 | 465 | 465 | 466 | 469 | 468 | 466 | 470 | 470 | 462 | 468 | 469 | 461 | 469 | |
B97D3 | 578 | 449 | 454 | 431 | 449 | 449 | 447 | 452 | 452 | 454 | 457 | 447 | 459 | 457 | 460 | 456 | 458 | 459 | 456 | 458R | |
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 | 468 | 471 | 472 | 453 | 484 | 484 | 480 | 491 | 491 | 486 | 485 | 467 | 476 | 488 | 490 | 464 | 484 | 487 | 466 | 484 |
MP2=FULL | 471 | 472 | 472 | 454 | 486 | 486 | 481 | 492 | 492 | 493 | 489 | 467 | 475 | 496 | 499 | 460 | 497 | 499 | 463 | 500 | |
ROMP2 | 603 | 486 | 486 | 454 | 497 | 497 | 492 | 500 | 500 | 493 | 491 | 481 | 488 | 495 | 473 | dnf | dnf | ||||
MP3 | 484 | 480 | 485 | 463 | 473 | 488 | 462 | 485 | |||||||||||||
MP3=FULL | 469 | 468 | 450 | 485 | 485 | 480 | 493 | 493 | 493 | 489 | 463 | 472 | 496 | 452 | 498 | 454 | 501 | ||||
MP4 | 468 | 480 | 488 | 483 | 459 | 470 | 487 | 457 | 482 | 459 | 482 | ||||||||||
MP4=FULL | 468 | 482 | 490 | 487 | 469 | 494 | 448 | 496 | 450 | 499 | |||||||||||
B2PLYP | 625 | 477 | 482 | 455 | 482 | 482 | 478 | 486 | 486 | 486 | 489 | 476 | 485 | 491 | 477 | 489 | 478 | 489 | |||
B2PLYP=FULL | 626 | 477 | 482 | 455 | 483 | 483 | 478 | 487 | 487 | 489 | 490 | 476 | 485 | 493 | 476 | 493 | 478 | 494 | |||
B2PLYP=FULLultrafine | 626 | 477 | 482 | 455 | 483R | 483 | 478 | 487 | 487 | 483 | 490 | 475 | 484R | 493R | 476 | 493 | 477 | 494 | |||
Configuration interaction | CID | 464 | 466 | 444 | 481 | 489 | 489 | 473 | 492 | 465 | 488 | ||||||||||
CISD | 450 | 463 | 425 | 479 | 488 | 489 | 471 | 491 | 464 | 488 | |||||||||||
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 | 445 | 459 | 419 | 477 | 477 | 473 | 485 | 485 | 485 | 486 | 457 | 469 | 489 | 459 | 485 | 461 | 485 | |||
QCISD(T) | 474 | 482 | 482 | 453 | 465 | 486 | 454 | 482 | 456 | 482 | |||||||||||
QCISD(T)=FULL | 476 | 470 | 486 | 464 | 494 | 499 | 446 | 496 | 499 | 447 | 499 | ||||||||||
QCISD(TQ) | 473 | 469 | 481 | 464 | 485 | 488 | 453 | 481 | 485 | 455 | 481 | ||||||||||
QCISD(TQ)=FULL | 475 | 470 | 485 | 463 | 493 | 498 | 445 | 496 | dnf | 446 | 498 | ||||||||||
Coupled Cluster | CCD | 463 | 464 | 444 | 480 | 480 | 476 | 488 | 488 | 486 | 487 | 459 | 471 | 490 | 460 | 485 | 462 | 485 | |||
CCSD | 477 | 477 | 474 | 486 | 486 | 486 | 486 | 458 | 469 | 489 | 492 | 459 | 486 | 490 | 461 | 486 | |||||
CCSD=FULL | 479 | 493 | 491 | 458 | 468 | 498 | 503 | 451 | 500 | 503 | 453 | 502 | |||||||||
CCSD(T) | 475 | 475 | 471 | 483 | 483 | 483 | 482 | 453 | 466 | 486 | 488 | 454 | 482 | 486 | 457 | 482 | |||||
CCSD(T)=FULL | 476 | 486 | 453 | 465 | 494 | 499 | 446 | 496 | 500 | 447 | 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 | 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 | 427 | 468 | 428 | 470 | 433 | 441 | 498 | ||
ROHF | 503 | |||||||||
density functional | BLYP | 470 | ||||||||
B1B95 | 481 | |||||||||
B3LYP | 446 | 462 | 445 | 464 | 463 | 466 | 489 | |||
B3LYPultrafine | 489 | |||||||||
B3PW91 | 490 | |||||||||
mPW1PW91 | 494 | |||||||||
M06-2X | 498 | |||||||||
PBEPBE | 478 | |||||||||
PBEPBEultrafine | 478 | |||||||||
PBE1PBE | 495 | |||||||||
HSEh1PBE | 492 | |||||||||
TPSSh | 489 | |||||||||
wB97X-D | 463 | 456 | 447 | 468 | 456 | 457 | 471 | |||
B97D3 | 458 | |||||||||
Moller Plesset perturbation | MP2 | 445 | 456 | 444 | 465 | 466 | 463 | 489 | ||
MP2=FULL | 492 | |||||||||
ROMP2 | 496 | |||||||||
MP3 | 489 | |||||||||
MP3=FULL | 492 | |||||||||
MP4 | 487 | |||||||||
MP4=FULL | 490 | |||||||||
B2PLYP | 493 | |||||||||
B2PLYP=FULL | 494 | |||||||||
B2PLYP=FULLultrafine | 494 | |||||||||
Configuration interaction | CID | 492 | ||||||||
CISD | 492 | |||||||||
Quadratic configuration interaction | QCISD | 490 | ||||||||
QCISD(T) | 486 | |||||||||
QCISD(T)=FULL | 489 | |||||||||
QCISD(TQ) | 486 | |||||||||
QCISD(TQ)=FULL | 489 | |||||||||
Coupled Cluster | CCD | 490 | ||||||||
CCSD | 490 | |||||||||
CCSD=FULL | 494 | |||||||||
CCSD(T) | 486 | |||||||||
CCSD(T)=FULL | 490 |
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