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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 | 446 |
---|---|---|
composite | G4 | 449 |
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 | aug-cc-pVDZ | aug-cc-pVTZ | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 586 | 452 | 522 | 487 | 521 | 521 | 517 | 510 | 510 | 541 | 513 | 518 | 512 | 511 | 511 | 511 | |
density functional | LSDA | 518 | 464 | 464 | 435 | 457 | 457 | 455 | 450 | 450 | 482 | 453 | 454 | 450 | 453 | |||
BLYP | 497 | 372 | 435 | 402 | 426 | 426 | 424 | 418 | 418 | 456 | 421 | 422 | ||||||
B1B95 | 540 | 480 | 449 | 475 | 475 | 474 | 467 | 467 | 498 | 472 | 469 | 469 | 468 | |||||
B3LYP | 517 | 398 | 463 | 430 | 455 | 455 | 453 | 448 | 448 | 481 | 450 | 451 | 451 | 448 | 451 | |||
B3LYPultrafine | 453 | 448 | ||||||||||||||||
B3PW91 | 521 | 404 | 470 | 439 | 465 | 465 | 464 | 458 | 458 | 490 | 462 | 461 | ||||||
mPW1PW91 | 528 | 409 | 476 | 446 | 472 | 472 | 471 | 465 | 465 | 496 | 469 | 467 | 466 | 467 | ||||
M06-2X | 500 | 482R | ||||||||||||||||
PBEPBE | 506 | 382 | 446 | 416 | 442 | 442 | 441 | 435 | 435 | 470 | 438 | 438 | 435 | 437 | ||||
PBE1PBE | 473 | |||||||||||||||||
TPSSh | 463 | 462 | 486 | 458 | ||||||||||||||
wB97X-D | 495 | 486 | 483 | 478 | 481 | 483 | 480 | 480 | ||||||||||
B97D3 | 382 | 437 | 435 | 427 | 432 | 431 | 432 | 432 | 427R | |||||||||
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 | aug-cc-pVDZ | aug-cc-pVTZ | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 404 | 288 | 399 | 322 | 389 | 389 | 390 | 378 | 379 | 437 | 393 | 391 | 406 | 388 | 405 | ||
MP2=FULL | 405 | 287 | 401 | 322 | 397 | 397 | 397 | 386 | 386 | 452 | 393 | 412 | 390 | 416 | ||||
MP3 | 465 | |||||||||||||||||
MP3=FULL | 470 | 470 | ||||||||||||||||
MP4 | 310 | 397 | 383 | 402 | ||||||||||||||
B2PLYP | 425 | |||||||||||||||||
B2PLYP=FULLultrafine | 425R | 421R | 425R | 425 | ||||||||||||||
Configuration interaction | CID | 393 | 480 | 427 | 471 | 464 | ||||||||||||
CISD | 390 | 478 | 424 | 468 | 461 | |||||||||||||
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 | aug-cc-pVDZ | aug-cc-pVTZ | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | 352 | 449 | 387 | 439 | 439 | 438 | 431 | 431 | 480 | 442 | 455 | 438 | 454 | ||||
QCISD(T) | 418 | 421 | 432 | |||||||||||||||
Coupled Cluster | CCD | 359 | 455 | 394 | 446 | 446 | 446 | 439 | 439 | 486 | 449 | 463 | 446 | 462 | ||||
CCSD | 442 | 445 | 457 | |||||||||||||||
CCSD(T) | 419 | 422 | 433 | 418 | 433 | |||||||||||||
CCSD(T)=FULL | 425 | 424 | 438 | 419 | 441 | |||||||||||||
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 | aug-cc-pVDZ | aug-cc-pVTZ | daug-cc-pVTZ |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 466 | 466 | 454 | 466 | 514 | ||||
density functional | B3LYP | 412 | 412 | 400 | 415 | 453 | ||||
PBEPBE | 439 | |||||||||
Moller Plesset perturbation | MP2 | 301 | 301 | 288 | 309 | 409 |
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