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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 | 718 |
---|---|---|
PM6 | 614 | |
composite | G2 | 475 |
G3 | 475 | |
G3B3 | 457 | |
G4 | 462 | |
CBS-Q | 475 |
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 | aug-cc-pV(T+d)Z | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 539 | 424 | 488 | 405 | 476 | 475 | 471 | 472 | 472 | 479 | 471 | 460 | 475 | 475 | 449 | 472 | 474 | 477 | 474 | 471 | |
density functional | LSDA | 545 | 488 | 488 | 423 | 472 | 472 | 466 | 466 | 466 | 477 | 468 | 465 | 471 | 454 | 468 | 473 | 471 | ||||
BLYP | 518 | 413 | 458 | 396 | 441 | 441 | 432 | 431 | 431 | 446 | 436 | 437 | 439 | 441 | 438 | |||||||
B1B95 | 534 | 485 | 420 | 469 | 469 | 463 | 463 | 463 | 472 | 464 | 457 | 466 | 445 | 463 | 469 | 466 | ||||||
B3LYP | 528 | 423 | 474 | 406 | 457 | 457 | 449 | 449 | 449 | 462 | 452 | 450 | 455 | 455 | 437 | 452 | 454 | 458 | 454 | |||
B3LYPultrafine | 458 | 453 | 451 | 456 | 438 | 453 | 458 | 454 | ||||||||||||||
B3PW91 | 533 | 430 | 478 | 412 | 465 | 465 | 460 | 460 | 460 | 469 | 461 | 457 | 464 | 466 | 464 | |||||||
mPW1PW91 | 536 | 433 | 482 | 415 | 470 | 470 | 465 | 465 | 465 | 474 | 466 | 460 | 469 | 450 | 466 | 470 | 468 | |||||
M06-2X | 528 | 440 | 480 | 411 | 471 | 471 | 465 | 465 | 465 | 473 | 473R | 465 | 461 | 467 | 447 | 464 | 469 | 466 | ||||
PBEPBE | 528 | 425 | 468 | 408 | 455 | 455 | 448 | 447 | 447 | 459 | 454 | 450 | 448 | 453 | 437 | 450 | 455 | 453 | ||||
PBEPBEultrafine | 456 | 452 | 449 | 455 | 438 | 452 | 455 | 453 | ||||||||||||||
PBE1PBE | 537 | 484 | 416 | 471 | 471 | 465 | 465 | 465 | 475 | 466 | 461 | 469 | 450 | 467 | 471 | 469 | ||||||
HSEh1PBE | 536 | 431 | 482 | 413 | 468 | 468 | 463 | 463 | 473 | 464 | 459 | 467 | 448 | 464 | 469 | 467 | ||||||
TPSSh | 433 | 475 | 415 | 465 | 466 | 460 | 461 | 469 | 461 | 457 | 464 | 447 | 462 | 466 | 464 | |||||||
wB97X-D | 486 | 472 | 466 | 466 | 469 | 466 | 469 | 466 | ||||||||||||||
B97D3 | 413 | 444 | 437 | 436 | 444 | 439 | 443 | 440 | 445R | |||||||||||||
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 | aug-cc-pV(T+d)Z | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 539 | 420 | 512 | 399 | 498 | 499 | 491 | 491 | 491 | 488 | 489 | 476 | 482 | 482 | 447 | 474 | 479 | 483 | 475 | ||
MP2=FULL | 540 | 420 | 513 | 400 | 500 | 500 | 492 | 492 | 492 | 496 | 491 | 478 | 489 | 507 | 451 | 482 | 509 | 490 | 483 | |||
MP3 | 501 | 494 | 491 | 477 | 484 | 485 | 477 | |||||||||||||||
MP3=FULL | 501 | 494 | 492 | 480 | 490 | 491 | 484 | |||||||||||||||
MP4 | 412 | 498 | 491 | 489 | 474 | 482 | 444 | 471 | 482 | 473 | ||||||||||||
MP4=FULL | 413 | 498 | 498 | 490 | 492 | 492 | 495 | 490 | 476 | 488 | 447 | 479 | 488 | 481 | ||||||||
B2PLYP | 534 | 423 | 489 | 405 | 474 | 474 | 466 | 466 | 466 | 473 | 467 | 461 | 467 | 442 | 461 | 469 | 464 | |||||
B2PLYP=FULL | 535 | 423 | 490 | 405 | 474 | 474 | 466 | 466 | 466 | 476 | 468 | 462 | 469 | 443 | 463 | 471 | 466 | |||||
B2PLYP=FULLultrafine | 474R | 462R | 470R | 465 | ||||||||||||||||||
Configuration interaction | CID | 416 | 511 | 395 | 497 | 492 | 485 | 478 | ||||||||||||||
CISD | 415 | 509 | 394 | 496 | 491 | 484 | 478 | |||||||||||||||
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 | aug-cc-pV(T+d)Z | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | 412 | 510 | 391 | 496 | 496 | 489 | 491 | 491 | 486 | 487 | 473 | 482 | 445 | 473 | 483 | 476 | |||||
QCISD(T) | 496 | 487 | 472 | 482 | 443 | 471 | 482 | 473 | ||||||||||||||
Coupled Cluster | CCD | 415 | 512 | 394 | 499 | 499 | 492 | 493 | 493 | 488 | 489 | 476 | 483 | 447 | 475 | 484 | 477 | |||||
CCSD | 497 | 488 | 474 | 482 | 483 | 446 | 475 | 480 | 484 | 476 | ||||||||||||
CCSD=FULL | 499 | 489 | 476 | 489 | 508 | 450 | 482 | 511 | 490 | 485 | ||||||||||||
CCSD(T) | 497 | 488 | 473 | 482 | 481 | 444 | 473 | 478 | 483 | 474 | ||||||||||||
CCSD(T)=FULL | 498 | 489 | 476 | 488 | 507 | 448 | 480 | 509 | 489 | 482 | ||||||||||||
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 | aug-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 | 395 | 470 | 391 | 464 | 420 | 418 | 477 | ||
density functional | B3LYP | 394 | 453 | 392 | 451 | 413 | 413 | 458 | ||
PBEPBE | 456 | |||||||||
Moller Plesset perturbation | MP2 | 389 | 485 | 385 | 480 | 415 | 412 | 484 |
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