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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 | 477R |
|---|---|---|
| PM3 | 323R | |
| PM6 | 471 | |
| composite | G2 | 478R |
| G3 | 470R | |
| G3B3 | 453 | |
| G4 | 453 | |
| CBS-Q | 482R |
| 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 | 563R | 95R | 481R | 88R | 478R | 478R | 474R | 457R | 457R | 480R | 470R | 457R | 454R | 468R | 469R | 453R | 468R | 469R | 469R | 453R | 468R |
| ROHF | 398 | 483 | 394 | 480 | 480 | 476 | 460 | 460 | 472 | 460 | 457 | 470 | 471 | 456 | 470 | 471 | 471 | 456 | 470 | |||
| density functional | LSDA | 480 | ||||||||||||||||||||
| BLYP | 498R | 375R | 446R | 373R | 435R | 435R | 429R | 407R | 407R | 440R | 426R | 410R | 418R | 424R | 418R | 423R | 426 | 417R | 423R | |||
| B1B95 | 540R | 495R | 495R | 401R | 484R | 484R | 480R | 458R | 458R | 492R | 478R | 462R | 467R | 476R | 466R | 475R | 478 | 466R | 475R | |||
| B3LYP | 521R | 388R | 470R | 387R | 459R | 459R | 454R | 432R | 432R | 464R | 450R | 435R | 441R | 448R | 450R | 441R | 448R | 450R | 450 | 440R | 448R | |
| B3LYPultrafine | 388R | 459R | 459R | 454R | 432R | 464R | 450R | 435R | 441R | 448R | 441R | 448R | 450 | 440R | 448R | |||||||
| B3PW91 | 532R | 395 | 486 | 396 | 475 | 475 | 471 | 450 | 450R | 482R | 469R | 454R | 458 | 467 | 458R | 466R | 469 | 457R | 466R | |||
| mPW1PW91 | 538R | 398R | 492R | 400R | 481R | 481R | 477R | 456R | 456R | 488R | 475R | 459R | 464R | 473R | 463R | 472R | 475 | 463R | 472R | |||
| M06-2X | 546R | 401R | 486R | 405R | 483R | 483R | 479R | 458R | 458R | 488R | 475R | 461R | 465R | 473R | 464R | 472R | 474 | 464R | 472R | |||
| PBEPBE | 519R | 389R | 473R | 389R | 462R | 462R | 457R | 435R | 435R | 469R | 456R | 439R | 445R | 454R | 445R | 453R | 456 | 445R | 453R | |||
| PBEPBEultrafine | 389R | 462R | 462R | 457R | 435R | 469R | 456R | 439R | 445R | 454R | 445R | 453R | 456 | 445R | 453R | |||||||
| PBE1PBE | 542R | 495R | 495R | 401R | 484R | 484R | 479R | 458R | 458R | 491R | 477R | 462R | 466R | 476R | 466R | 475R | 477 | 465R | 475R | |||
| HSEh1PBE | 539R | 397R | 492R | 398R | 480R | 480R | 476R | 454R | 454R | 487R | 474R | 458R | 463R | 472R | 463R | 471R | 474 | 462R | 471R | |||
| TPSSh | 526R | 392R | 477R | 392R | 469R | 469R | 464R | 443R | 443R | 476R | 463R | 447R | 451R | 461R | 461R | 451R | 460R | 461R | 462 | 450R | 460R | |
| wB97X-D | 539R | 407R | 495R | 408R | 488R | 488R | 484R | 464R | 464R | 495R | 480R | 466R | 470R | 478R | 479R | 469R | 477R | 479R | 480 | 469R | 477R | |
| B97D3 | 494R | 375R | 452R | 376R | 441R | 441R | 436R | 414R | 414R | 448R | 434R | 417R | 425R | 432R | 434R | 425R | 432R | 434R | 434 | 424R | 432R | |
| 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 | 551R | 559R | 481R | 553R | 469R | 469R | 463R | 447R | 447R | 485R | 472R | 450R | 452R | 471R | 480R | 443R | 468R | 479R | 473 | 442R | 468R |
| MP2=FULL | 552R | 561R | 480R | 554R | 471R | 471R | 465R | 448R | 448R | 492R | 477R | 452R | 452R | 476R | 483R | 443R | 476R | 483R | 478 | 442R | 478R | |
| ROMP2 | 544 | 481 | 481 | 366 | 469 | 469 | 463 | 446 | 446 | 485 | 472 | 450 | 452 | 471 | 442 | 473 | 441 | 469 | ||||
| MP3 | 457 | |||||||||||||||||||||
| MP3=FULL | 462 | |||||||||||||||||||||
| MP4 | 456 | |||||||||||||||||||||
| MP4=FULL | 461 | |||||||||||||||||||||
| B2PLYP | 531R | 388R | 477R | 385R | 466R | 466R | 461R | 440R | 440R | 475R | 460R | 443R | 448R | 459R | 444R | 458R | 461 | 444R | 458R | |||
| B2PLYP=FULL | 531R | 388R | 477R | 385R | 467R | 467R | 461R | 441R | 441R | 477R | 463R | 444R | 448R | 461R | 444R | 460R | 463 | 444R | 461R | |||
| B2PLYP=FULLultrafine | 531R | 388R | 477R | 385R | 467R | 467R | 461R | 441R | 441R | 477R | 463R | 444R | 448R | 461R | 444R | 460R | 463 | 444R | 461R | |||
| Configuration interaction | CID | 527 | 471 | 529 | 461 | 441 | 467 | 443 | 467 | 468 | 437 | 466 | ||||||||||
| CISD | 393 | 471 | 397 | 462 | 441 | 467 | 443 | 467 | 469 | 437 | 466 | |||||||||||
| 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 | 358 | 462 | 348 | 453 | 453 | 448 | 430 | 430 | 469 | 458 | 434 | 433 | 457 | 427 | 456 | 459 | 426 | 456 | |||
| QCISD(T) | 447 | 422 | 452 | 425 | 425 | 451 | 417 | 449 | 453 | 421 | 448 | |||||||||||
| QCISD(T)=FULL | 449 | 443 | 456 | 426 | 457 | 465 | 417 | 457 | 463 | 459 | 421 | 459 | ||||||||||
| Coupled Cluster | CCD | 536 | 463 | 538 | 453 | 454 | 448 | 432 | 432 | 469 | 457 | 435 | 434 | 456 | 428 | 454 | 457 | 427 | 454 | |||
| CCSD | 455 | 455 | 450 | 432 | 432 | 471 | 460 | 436 | 435 | 459 | 469 | 429 | 457 | 469 | 460 | 428 | 457 | |||||
| CCSD=FULL | 457 | 478 | 465 | 438 | 435 | 464 | 474 | 429 | 465 | 473 | 466 | 428 | 467 | |||||||||
| CCSD(T) | 449 | 449 | 443 | 425 | 425 | 466 | 454 | 428 | 428 | 453 | 464 | 422 | 451 | 461 | 455 | 421 | 451 | |||||
| CCSD(T)=FULL | 451 | 458 | 430 | 428 | 459 | 467 | 422 | 459 | 466 | 460 | 421 | 459 | ||||||||||
| 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 | 1R | 1R | 27R | 43R | 468R | 467R | |||
| ROHF | 470 | 469 | ||||||||
| density functional | LSDA | 477R | ||||||||
| BLYP | 424R | 424R | ||||||||
| B1B95 | 475R | 476R | ||||||||
| B3LYP | 393R | 391R | 367R | 375R | 448R | 449R | ||||
| B3LYPultrafine | 448R | 449R | ||||||||
| B3PW91 | 466R | 467R | ||||||||
| mPW1PW91 | 472R | 473R | ||||||||
| M06-2X | 472R | 472R | ||||||||
| PBEPBE | 453R | 454R | ||||||||
| PBEPBEultrafine | 453R | 454R | ||||||||
| PBE1PBE | 475R | 475R | ||||||||
| HSEh1PBE | 471R | 472R | ||||||||
| TPSSh | 460R | 461R | ||||||||
| wB97X-D | 427R | 424R | 392R | 407R | 477R | 478R | ||||
| B97D3 | 431R | 433R | ||||||||
| Moller Plesset perturbation | MP2 | 584R | 579R | 549R | 561R | 471R | 472R | |||
| MP2=FULL | 475R | 475R | ||||||||
| ROMP2 | 471 | 473 | ||||||||
| MP3 | 455 | |||||||||
| MP3=FULL | 459 | |||||||||
| MP4 | 453 | |||||||||
| MP4=FULL | 458 | |||||||||
| B2PLYP | 459R | 460R | ||||||||
| B2PLYP=FULL | 460R | 460R | ||||||||
| B2PLYP=FULLultrafine | 460R | 460R | ||||||||
| Configuration interaction | CID | 466 | 469 | |||||||
| CISD | 467 | 469 | ||||||||
| Quadratic configuration interaction | QCISD | 457 | 458 | |||||||
| QCISD(T) | 450 | 452 | ||||||||
| QCISD(T)=FULL | 455 | 456 | ||||||||
| Coupled Cluster | CCD | 455 | 457 | |||||||
| CCSD | 458 | 460 | ||||||||
| CCSD=FULL | 463 | 463 | ||||||||
| CCSD(T) | 452 | 454 | ||||||||
| CCSD(T)=FULL | 457 | 457 |
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