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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 | 585R |
|---|---|---|
| PM3 | 359R | |
| PM6 | 453 | |
| composite | G2 | 489R |
| G3 | 484R | |
| G3B3 | 434 | |
| G3MP2 | 484R | |
| G4 | 434 | |
| CBS-Q | 490R |
| 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 | 566R | 420R | 481R | 411R | 489 | 489R | 488R | 478R | 478R | 494R | 490R | 475 | 468R | 487R | 488R | 470R | 487R | 488R | 471R | 487R |
| density functional | LSDA | 504 | 404 | 455 | 395 | 454 | 454 | 452 | 433 | 433 | 462 | 440 | 452 | 443 | |||||||
| BLYP | 462R | 371 | 400 | 358 | 409 | 409 | 405 | 390 | 390 | 412 | 404R | 386R | 393 | 404 | 396 | 400R | 393R | 400R | |||
| B1B95 | 502 | 400 | 450 | 392 | 457 | 453 | 452 | 435 | 435 | 462 | dnf | 441R | 436 | 455 | 443 | 457R | 445R | 457R | |||
| B3LYP | 494 | 389 | 429 | 379 | 435 | 435 | 432 | 417 | 417 | 439 | 434R | 417 | 419 | 431 | 431R | 422 | 430 | 431 | 421R | 430R | |
| B3LYPultrafine | 382R | 435R | 435R | 433R | 416R | 442R | 434R | 415R | 418R | 431R | 421R | 430 | 421R | 430R | |||||||
| B3PW91 | 501R | 398 | 446 | 389 | 450 | 450 | 448 | 433 | 433 | 457 | 452R | 433R | 433 | 448 | 437 | 449R | 438R | 449R | |||
| mPW1PW91 | 555 | 403 | 454 | 395 | 458 | 458 | 456 | 440 | 440 | 465 | 461R | 441R | 441 | 455 | 444 | 457R | 445R | 457R | |||
| M06-2X | 523R | 408R | 456R | 403R | 466 | 465R | 464R | 447R | 447R | 478R | 469R | 447R | 446R | 465R | 449R | 464R | 449R | 465R | |||
| PBEPBE | 480R | 387 | 427 | 375 | 431 | 431 | 429 | 412 | 412 | 438 | 431 | 412R | 415 | 429 | 419 | 429R | 419R | 429R | |||
| PBEPBEultrafine | 377R | 432 | 432R | 429R | 411R | 441R | 433R | 412R | 415R | 430R | 419R | 429R | 419R | 429R | |||||||
| PBE1PBE | 512R | 458R | 458R | 391R | 460 | 461R | 460R | 444R | 444R | 471R | 464R | 444R | 444R | 460R | 448R | 460R | 448R | 460R | |||
| HSEh1PBE | 510R | 395R | 454R | 388R | 457R | 457R | 454 | 439R | 439R | 466R | 459R | 439R | 440R | 456R | 444R | 455R | 444R | 455R | |||
| TPSSh | 492R | 387R | 437R | 380R | 442 | 443R | 440 | 424R | 424R | 453R | 445R | 425R | 425R | 440 | 442R | 429R | 441R | 442R | 429R | 441R | |
| wB97X-D | 513R | 403R | 467R | 394R | 472R | 472R | 471R | 453R | 453R | 478R | 470R | 452R | 455R | 467R | 468R | 457R | 466R | 468R | 457R | 467R | |
| B97D3 | 463R | 364R | 409R | 358R | 413R | 413R | 410R | 393R | 393R | 420R | 412R | 393R | 397R | 409R | 410R | 400R | 409R | 410R | 400R | 409R | |
| 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 | 525R | 377 | 454 | 365 | 456 | 456 | 453 | 440 | 440 | 470 | 464R | 442 | 438 | 464 | 471R | 432 | 460 | 470R | 432R | 461R |
| MP2=FULL | 525 | 377 | 454 | 365 | 457 | 457 | 454 | 442 | 442 | 473 | 470R | 444R | 438 | 468 | 474R | 431R | 466R | 474R | 432R | 468R | |
| MP3 | 444 | 444 | 452 | 431 | 424 | 451 | 419 | 449 | |||||||||||||
| MP3=FULL | 365 | 441 | 351 | 445 | 445 | 442 | 431 | 431 | 459 | 457 | 432 | 424 | 454 | 418 | 453 | 419 | 455 | ||||
| MP4 | 352 | 433 | 416 | 442 | 418 | 413 | 442 | 409 | 439 | 409 | 440 | ||||||||||
| MP4=FULL | 352 | 435 | 418 | 448 | 413 | 446 | 408 | 444 | 409 | 446 | |||||||||||
| B2PLYP | 506R | 379R | 440R | 370R | 444 | 444R | 441 | 425R | 425 | 453R | 446R | 426R | 426R | 443 | 426R | 442R | 426R | 442R | |||
| B2PLYP=FULL | 506R | 384 | 440R | 370R | 444 | 445R | 441 | 426R | 426R | 454R | 447R | 427R | 426R | 445R | 426R | 444R | 426R | 444R | |||
| B2PLYP=FULLultrafine | 506R | 379R | 440R | 370R | 445R | 445R | 442R | 426R | 426R | 454R | 447R | 427R | 426R | 445R | 426R | 444R | 426R | 444R | |||
| Configuration interaction | CID | 366 | 455 | 352 | 458 | 446 | 446 | 472 | 440 | 472 | 439 | 472 | |||||||||
| CISD | 361 | 452 | 346 | 455 | 444 | 444 | 470 | 437 | 470 | 437 | 470 | ||||||||||
| 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 | 348 | 434 | 334 | 439 | 439 | 436 | 425 | 425 | 456 | 451 | 427 | 419 | 450 | 417 | 448 | 418 | 449 | |||
| QCISD(T) | 427 | 411 | 438 | 413 | 405 | 438 | 404 | 435 | 404 | 437 | |||||||||||
| QCISD(T)=FULL | 429 | 425 | 444 | 406 | 442 | 451 | 404 | 442 | 451 | 404 | 443 | ||||||||||
| Coupled Cluster | CCD | 356 | 440 | 341 | 444 | 444 | 441 | 430 | 430 | 459 | 455 | 432 | 424 | 454 | 422 | 452 | 422 | 453 | |||
| CCSD | 439 | 439 | 437 | 426 | 426 | 456 | 451 | 427 | 419 | 451 | 460 | 418 | 449 | 460 | 418 | 450 | |||||
| CCSD=FULL | 441 | 459 | 458 | 430 | 420 | 455 | 464 | 418 | 455 | 465 | 419 | 457 | |||||||||
| CCSD(T) | 427 | 428 | 424 | 412 | 412 | 445 | 438 | 413 | 405 | 438 | 448 | 404 | 435 | 447 | 404 | 437 | |||||
| CCSD(T)=FULL | 427 | 444 | 415 | 405 | 442 | 451 | 403 | 442 | 451 | 404 | 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-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 | 425R | 425R | 412R | 422R | 487R | 485R | |||
| density functional | LSDA | 454R | ||||||||
| BLYP | 401R | 400R | ||||||||
| B1B95 | 394 | 457R | 457R | |||||||
| B3LYP | 381 | 381 | 373 | 379 | 430R | 430R | ||||
| B3LYPultrafine | 430R | 430R | ||||||||
| B3PW91 | 449R | 449R | ||||||||
| mPW1PW91 | 457R | 458R | ||||||||
| M06-2X | 464R | 465R | ||||||||
| PBEPBE | 429R | 429R | ||||||||
| PBEPBEultrafine | 429R | 429R | ||||||||
| PBE1PBE | 460R | 460R | ||||||||
| HSEh1PBE | 456R | 456R | ||||||||
| TPSSh | 441R | 441R | ||||||||
| wB97X-D | 407R | 407R | 391R | 403R | 467R | 467R | ||||
| B97D3 | 409R | 409R | ||||||||
| Moller Plesset perturbation | MP2 | 366 | 367 | 365 | 371 | 464R | 464R | |||
| MP2=FULL | 467R | 467R | ||||||||
| MP3 | 451 | 451 | ||||||||
| MP3=FULL | 454 | 454 | ||||||||
| MP4 | 441 | 442 | ||||||||
| MP4=FULL | 445 | 445 | ||||||||
| B2PLYP | 443R | 443R | ||||||||
| B2PLYP=FULL | 444R | 444R | ||||||||
| B2PLYP=FULLultrafine | 444R | 444R | ||||||||
| Configuration interaction | CID | 472 | 474 | |||||||
| CISD | 471 | 472 | ||||||||
| Quadratic configuration interaction | QCISD | 450 | 450 | |||||||
| QCISD(T) | 437 | 437 | ||||||||
| QCISD(T)=FULL | 441 | 442 | ||||||||
| Coupled Cluster | CCD | 454 | 454 | |||||||
| CCSD | 450 | 451 | ||||||||
| CCSD=FULL | 454 | 455 | ||||||||
| CCSD(T) | 437 | 438 | ||||||||
| CCSD(T)=FULL | 441 | 441 |
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