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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 | 343 |
|---|---|---|
| composite | G3B3 | 536 |
| G4 | 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 | ||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 402 | 498 | 418 | 468 | 469 | 412 | 455 | 455 | 485 | 422 | 401 | |||
| density functional | LSDA | 494 | 374 | 501 | 399 | 484 | 484 | 431 | 501 | 501 | 514 | ||||
| BLYP | 327 | 449 | 354 | 432 | 432 | 388 | 447 | 447 | 467 | ||||||
| B1B95 | 479 | ||||||||||||||
| B3LYP | 354 | 477 | 384 | 458 | 458 | 405 | 463 | 463 | 487 | 390 | |||||
| B3LYPultrafine | 459 | ||||||||||||||
| B3PW91 | 353 | 472 | 385 | 461 | 461 | 405 | 466 | 466 | 488 | ||||||
| mPW1PW91 | 362 | 482 | 466 | 466 | 409 | 469 | 469 | 493 | |||||||
| M06-2X | 508 | 507 | 440R | ||||||||||||
| PBEPBE | 327 | 455 | 358 | 440 | 440 | 394 | 457 | 457 | 474 | ||||||
| PBEPBEultrafine | 440 | ||||||||||||||
| PBE1PBE | 468 | ||||||||||||||
| HSEh1PBE | 469 | 411 | |||||||||||||
| TPSSh | 455 | 403 | 486 | ||||||||||||
| wB97X-D | 487 | 468 | 408 | 465 | 380 | 408 | |||||||||
| B97D3 | 320 | 435 | 380 | 440 | 419 | dnf | |||||||||
| 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 | ||
| Moller Plesset perturbation | MP2 | 365 | 487 | 395 | 472 | 472 | 402 | 462 | 461 | 502 | 384 | ||||
| MP2=FULL | 368 | 490 | 395 | 473 | 473 | 402 | 462 | 462 | 503 | ||||||
| MP3 | 477 | ||||||||||||||
| MP3=FULL | 477 | 413 | |||||||||||||
| MP4 | 338 | 469 | |||||||||||||
| B2PLYP | 466 | ||||||||||||||
| Configuration interaction | CID | 379 | 493 | 404 | 475 | 462 | |||||||||
| CISD | 371 | 488 | 400 | 474 | 462 | ||||||||||
| 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 | ||
| Quadratic configuration interaction | QCISD | 351 | 481 | 391 | 470 | 470 | 405 | 458 | |||||||
| QCISD(T) | 473 | ||||||||||||||
| Coupled Cluster | CCD | 377 | 493 | 402 | 474 | 475 | 410 | 462 | |||||||
| CCSD | 473 | ||||||||||||||
| CCSD(T) | 473 | ||||||||||||||
| CCSD(T)=FULL | 473 | ||||||||||||||
| 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 |
| CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 374 | 375 | 417 | 405 | 422 | ||||
| density functional | B1B95 | 360 | ||||||||
| B3LYP | 356 | 361 | 401 | 391 | 423 | |||||
| PBEPBE | 417 | |||||||||
| Moller Plesset perturbation | MP2 | 373 | 375 | 401 | 389 | 411 |
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