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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 | 365 |
|---|---|---|
| composite | G2 | 447 |
| CBS-Q | 443 |
| 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 | dnf | 399 | 478 | 392 | 447 | 447 | 440 | 333 | 333 | 474 | 419 | 444 | 445 | 439 | 444 | 444 | |||
| density functional | LSDA | dnf | 616 | 616 | 480 | 519 | 519 | 487 | 398 | 398 | 554 | 495 | 492 | 489 | 491 | |||||
| BLYP | dnf | 454 | 549 | 422 | 465 | 465 | 426 | 341 | 341 | 500 | 435 | 432 | ||||||||
| B1B95 | 643 | 554 | 448 | 489 | 489 | 466 | 369 | 369 | 520 | 469 | 468 | 463 | 465 | |||||||
| B3LYP | 643 | 448 | 548 | 426 | 470 | 470 | 439 | 349 | 349 | 502 | 433 | 447 | 445 | 440 | 443 | 444 | ||||
| B3LYPultrafine | 469 | 441 | ||||||||||||||||||
| B3PW91 | 643 | 450 | 550 | 444 | 486 | 486 | 461 | 367 | 367 | 517 | 466 | 465 | ||||||||
| mPW1PW91 | 648 | 449 | 549 | 446 | 489 | 489 | 466 | 371 | 371 | 519 | 470 | 469 | 464 | 467 | ||||||
| M06-2X | 516 | 436R | ||||||||||||||||||
| PBEPBE | dnf | 460 | 558 | 444 | 486 | 486 | 455 | 365 | 365 | 522 | 461 | 460 | 454 | 457 | ||||||
| PBE1PBE | 490 | |||||||||||||||||||
| TPSSh | 490 | 467 | 523 | 469 | ||||||||||||||||
| wB97X-D | 568 | 496 | 473 | 382 | 472 | 473 | 479 | 478 | ||||||||||||
| B97D3 | 438 | 461 | 431 | 339 | 431 | 427 | 436 | 434 | 433R | |||||||||||
| 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 | 442 | 514 | 447 | 487 | 487 | 482 | 387 | 387 | 516 | 478 | |||||||||
| MP2=FULL | 443 | 508 | 449 | 490 | 490 | 483 | 388 | 388 | 515 | 486 | 487 | 485 | ||||||||
| MP3 | 445 | |||||||||||||||||||
| MP3=FULL | 445 | 441 | ||||||||||||||||||
| MP4 | 439 | 477 | 366 | 474 | ||||||||||||||||
| B2PLYP | 463 | |||||||||||||||||||
| B2PLYP=FULLultrafine | 476R | 464R | 460 | |||||||||||||||||
| Configuration interaction | CID | 409 | 495 | 406 | 462 | 368 | ||||||||||||||
| CISD | 411 | 495 | 409 | 463 | 367 | |||||||||||||||
| 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 | 395 | 476 | 395 | 453 | 453 | 453 | 360 | 360 | 485 | 448 | 451 | 439 | 452 | ||||||
| QCISD(T) | 454 | 450 | 452 | |||||||||||||||||
| Coupled Cluster | CCD | 399 | 481 | 396 | 447 | 447 | 444 | 368 | 368 | 480 | 442 | 444 | 433 | 443 | ||||||
| CCSD | 450 | 444 | 447 | |||||||||||||||||
| CCSD(T) | 456 | 451 | 453 | 456 | 439 | 450 | 456 | |||||||||||||
| CCSD(T)=FULL | 452 | 456 | 440 | 457 | ||||||||||||||||
| 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 | 416 | 416 | 377 | 407 | 440 | ||||
| density functional | B3LYP | 426 | 426 | 392 | 424 | 439 | ||||
| PBEPBE | 454 | |||||||||
| Moller Plesset perturbation | MP2 | 475 | 476 | 440 | 471 | 479 |
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