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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 | 492 |
|---|---|---|
| PM6 | 441 | |
| composite | G2 | 532 |
| G3 | 532 | |
| G3B3 | 509 | |
| G3MP2 | 532R | |
| G4 | 514 | |
| CBS-Q | 532 | |
| molecular mechanics | DREIDING | 729 |
| 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-pVDZ | daug-cc-pVTZ | ||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 599R | 434R | 540R | 444R | 532R | 532R | 526R | 517R | 517R | 533R | 528R | 519R | 518R | 529R | 528R | 507R | 525R | 527R | 507R | 526R | |
| ROHF | 432 | 540 | 443 | 532 | 532 | 526 | 517 | 517 | 526 | 519 | 517 | 528 | 526 | 506 | 524 | 526 | 506 | 524 | ||||
| density functional | LSDA | 589 | 464 | 529 | 516 | |||||||||||||||||
| BLYP | 555R | 423R | 498R | 428R | 486R | 486R | 479R | 469R | 469R | 494R | 488R | 478R | 484R | 487R | 474R | 484R | 474R | 484R | ||||
| B1B95 | 586R | 543R | 543R | 461R | 532R | 532R | 527R | 519R | 519R | 537R | 533R | 524R | 525R | 532R | 516R | 529R | 515R | 529R | ||||
| B3LYP | 573R | 438R | 521R | 443R | 509R | 509R | 502R | 493R | 493R | 515R | 510R | 500R | 504R | 509R | 508R | 494R | 506R | 507R | 493R | 506R | ||
| B3LYPultrafine | 438R | 509R | 509R | 502R | 493R | 515R | 510R | 500R | 504R | 509R | 494R | 506R | 493R | 506R | ||||||||
| B3PW91 | 581R | 448 | 534 | 455 | 522 | 522 | 518 | 510 | 510R | 529R | 525R | 515R | 517 | 524 | 508R | 521R | 508R | 521R | ||||
| mPW1PW91 | 586R | 452R | 540R | 459R | 528R | 528R | 523R | 516R | 516R | 534R | 531R | 521R | 522R | 530R | 513R | 527R | 513R | 527R | ||||
| M06-2X | 589R | 453R | 534R | 458R | 527R | 527R | 521R | 511R | 511R | 530R | 527R | 517R | 523R | 525R | 514R | 521R | 513R | 522R | ||||
| PBEPBE | 571R | 440R | 519R | 446R | 508R | 508R | 502R | 494R | 494R | 516R | 512R | 502R | 505R | 511R | 496R | 508R | 496R | 508R | ||||
| PBEPBEultrafine | 440R | 508R | 508R | 502R | 494R | 516R | 512R | 502R | 505R | 511R | 496R | 508R | 496R | 508R | ||||||||
| PBE1PBE | 589R | 541R | 541R | 460R | 530R | 530R | 525R | 517R | 517R | 536R | 532R | 523R | 524R | 531R | 515R | 528R | 515R | 528R | ||||
| HSEh1PBE | 587R | 450R | 538R | 457R | 527R | 527R | 521R | 514R | 514R | 533R | 529R | 519R | 521R | 529R | 512R | 525R | 512R | 525R | ||||
| TPSSh | 577R | 444R | 527R | 452R | 518R | 518R | 513R | 506R | 506R | 525R | 522R | 511R | 513R | 520R | 519R | 504R | 517R | 519R | 504R | 517R | ||
| wB97X-D | 589R | 456R | 545R | 466R | 537R | 537R | 531R | 523R | 523R | 542R | 541R | 528R | 530R | 536R | 536R | 519R | 533R | 535R | 519R | 533R | ||
| B97D3 | 553R | 426R | 504R | 432R | 493R | 493R | 487R | 479R | 479R | 502R | 497R | 487R | 491R | 496R | 495R | 483R | 494R | 495R | 482R | 494R | ||
| 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-pVDZ | daug-cc-pVTZ | ||
| Moller Plesset perturbation | MP2 | 593R | 428R | 559R | 436R | 547R | 547R | 539R | 528R | 528R | 543R | 536R | 535R | 532R | 539R | 539R | 505R | 531R | 536R | 541 | 505R | 531R |
| MP2=FULL | 593R | 428R | 559R | 436R | 547R | 547R | 539R | 529R | 529R | 551R | 539R | 535R | 533R | 547R | 539R | 507R | 539R | 539R | 549 | 507R | 541R | |
| ROMP2 | 593 | 560 | 560 | 435 | 547 | 547 | 539 | 529 | 529 | 544 | 538 | 536 | 533 | 540 | 507 | 506 | 533 | |||||
| MP3 | 546 | 546 | ||||||||||||||||||||
| MP3=FULL | 546 | 539 | ||||||||||||||||||||
| MP4 | 539 | 520 | 533 | |||||||||||||||||||
| B2PLYP | 582R | 434R | 536R | 441R | 524R | 524R | 517R | 507R | 507R | 526R | 520R | 514R | 516R | 521R | 499R | 516R | 499R | 516R | ||||
| B2PLYP=FULL | 583R | 434R | 536R | 441R | 524R | 524R | 517R | 507R | 507R | 529R | 522R | 514R | 516R | 524R | 500R | 519R | 500R | 519R | ||||
| B2PLYP=FULLultrafine | 583R | 434R | 536R | 441R | 524R | 524R | 517R | 507R | 507R | 529R | 522R | 514R | 516R | 524R | 500R | 519R | 500R | 519R | ||||
| Configuration interaction | CID | 425 | 557 | 433 | 545 | 528 | 538 | 528 | 539 | 505 | 533 | |||||||||||
| CISD | 422 | 554 | 429 | 543 | 526 | 537 | 526 | 538 | 505 | 532 | ||||||||||||
| 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-pVDZ | daug-cc-pVTZ | ||
| Quadratic configuration interaction | QCISD | 416 | 551 | 423 | 539 | 539 | 532 | 522 | 522 | 537 | 532 | 526 | 523 | 534 | 499 | 527 | 537 | 499 | 528 | |||
| QCISD(T) | 536 | 517 | 529 | 523 | 517 | 526 | 500 | 517 | 500 | 524 | ||||||||||||
| QCISD(T)=FULL | 536 | 528 | 532 | 518 | 539 | 532 | 503 | 531 | 532 | 503 | 533 | |||||||||||
| Coupled Cluster | CCD | 423 | 557 | 431 | 544 | 544 | 537 | 526 | 525 | 539 | 535 | 531 | 528 | 537 | 503 | 530 | 502 | 530 | ||||
| CCSD | 542 | 542 | 534 | 524 | 525 | 539 | 534 | 528 | 525 | 535 | 537 | 501 | 529 | 535 | 501 | 529 | ||||||
| CCSD=FULL | 542 | 547 | 537 | 528 | 526 | 543 | 537 | 504 | 537 | 537 | 504 | 539 | ||||||||||
| CCSD(T) | 538 | 538 | 530 | 519 | 520 | 536 | 530 | 525 | 522 | 533 | 534 | 497 | 524 | 531 | 497 | 525 | ||||||
| CCSD(T)=FULL | 538 | 533 | 525 | 523 | 540 | 533 | 500 | 532 | 533 | 499 | 535 | |||||||||||
| 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-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 | 442R | 525R | 439R | 520R | 455R | 439R | 531R | ||
| ROHF | 531 | |||||||||
| density functional | BLYP | 492R | ||||||||
| B1B95 | 536R | |||||||||
| B3LYP | 436R | 502R | 435R | 500R | 447R | 436R | 513R | |||
| B3LYPultrafine | 513R | |||||||||
| B3PW91 | 528R | |||||||||
| mPW1PW91 | 534R | |||||||||
| M06-2X | 529R | |||||||||
| PBEPBE | 515R | |||||||||
| PBEPBEultrafine | 515R | |||||||||
| PBE1PBE | 535R | |||||||||
| HSEh1PBE | 532R | |||||||||
| TPSSh | 523R | |||||||||
| wB97X-D | 457R | 530R | 456R | 527R | 465R | 457R | 543R | |||
| B97D3 | 500R | |||||||||
| Moller Plesset perturbation | MP2 | 432R | 537R | 430R | 532R | 446R | 433R | 543R | ||
| MP2=FULL | 545R | |||||||||
| ROMP2 | 545 | |||||||||
| B2PLYP | 526R | |||||||||
| B2PLYP=FULL | 526R | |||||||||
| B2PLYP=FULLultrafine | 526R | |||||||||
| Configuration interaction | CID | 543 | ||||||||
| CISD | 542 | |||||||||
| Quadratic configuration interaction | QCISD | 538 | ||||||||
| QCISD(T) | 535 | |||||||||
| QCISD(T)=FULL | 537 | |||||||||
| Coupled Cluster | CCD | 541 | ||||||||
| CCSD | 540 | |||||||||
| CCSD=FULL | 541 | |||||||||
| CCSD(T) | 537 | |||||||||
| CCSD(T)=FULL | 538 |
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