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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 | dnf |
---|---|---|
PM6 | 489 | |
composite | G4 | 449 |
molecular mechanics | DREIDING | 762 |
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-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 440 | 464 | 421 | 459 | 459 | 454 | 456 | 468 | 465 | 428 | 468 | 466 | ||||||||
ROHF | 441 | 465 | 459 | 459 | 455 | 456 | |||||||||||||||
density functional | LSDA | 546 | 420 | 454 | 447 | ||||||||||||||||
BLYP | 417 | 441 | 396 | 428 | 428 | 420 | 419 | ||||||||||||||
B1B95 | dnf | dnf | |||||||||||||||||||
B3LYP | 429 | 453 | 409 | 443 | 443 | 436 | 435 | 449 | 415 | ||||||||||||
B3LYPultrafine | 444 | ||||||||||||||||||||
B3PW91 | 429 | 453 | 413 | 447 | 447 | 442 | 441 | 453 | |||||||||||||
mPW1PW91 | 432 | 450 | 450 | 445 | 445 | 456 | |||||||||||||||
M06-2X | 468 | 451 | 459R | ||||||||||||||||||
PBEPBE | 440 | ||||||||||||||||||||
PBE1PBE | 451 | ||||||||||||||||||||
HSEh1PBE | 432 | 450 | 444 | 456 | |||||||||||||||||
TPSSh | 440 | 435 | 447 | 447 | |||||||||||||||||
wB97X-D | 451 | 447 | 443 | 443 | 428 | 443 | 449 | 445 | |||||||||||||
B97D3 | 399 | 405 | 399 | 400 | 411 | 376 | 413 | 410 | 414R | ||||||||||||
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-pVTZ | ||
Moller Plesset perturbation | MP2 | 435 | 478 | 415 | 472 | 472 | 465 | 465 | 467 | 430 | 464 | 460 | |||||||||
MP2=FULL | 435 | 474 | 474 | 467 | 466 | 479 | 444 | 479 | |||||||||||||
MP3=FULL | 475 | 468 | |||||||||||||||||||
MP4 | 470 | 464 | 467 | ||||||||||||||||||
B2PLYP | 456 | 458 | |||||||||||||||||||
B2PLYP=FULLultrafine | 456R | 458R | 461R | 456 | |||||||||||||||||
Configuration interaction | CID | 472 | 466 | ||||||||||||||||||
CISD | 471 | ||||||||||||||||||||
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-pVTZ | ||
Quadratic configuration interaction | QCISD | 430 | 469 | 470 | 463 | 463 | 463 | 466 | |||||||||||||
QCISD(T) | 468 | 462 | |||||||||||||||||||
Coupled Cluster | CCD | 472 | 466 | ||||||||||||||||||
CCSD | 470 | 464 | |||||||||||||||||||
CCSD(T) | 469 | 469 | 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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | cc-pV(T+d)Z | daug-cc-pVTZ |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 404 | 454 | 402 | 449 | 448 | 437 | 465 | ||
density functional | B1B95 | 437 | ||||||||
B3LYP | 392 | 436 | 390 | 433 | 430 | 422 | 446 | |||
PBEPBE | 441 | |||||||||
Moller Plesset perturbation | MP2 | 399 | 449 | 395 | 453 | 443 | 432 | 462 |
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