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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 | 260 |
---|---|---|
PM3 | 357 | |
PM6 | 504 | |
composite | G3 | 472 |
G3B3 | 407 | |
G4 | 432 | |
CBS-Q | 480 |
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 | 562 | 427 | 484 | 453 | 481 | 481 | 477 | 471 | 471 | 489 | 471 | 474 | 477 | 472 | 471 | 470 | 470 | 470 | 469 | 469 |
ROHF | 421 | 482 | 449 | 480 | 480 | 476 | 470 | 470 | 469 | 473 | 475 | 470 | 468 | 468 | 467 | 468 | 468 | 467 | |||
density functional | BLYP | 578 | 379 | 420 | 401 | 408 | 408 | 405 | 403 | 403 | 425 | 408 | 407 | 405 | 407 | 362 | 406 | 362 | 406 | ||
B1B95 | 524 | 460 | 460 | 442 | 460 | 460 | 458 | 450 | 450 | 468 | 452 | 453 | 455 | 451 | 451 | 450 | 451 | 449 | |||
B3LYP | 520 | 400 | 443 | 423 | 436 | 436 | 434 | 429 | 429 | 449 | 433 | 433 | 432 | 432 | 432 | 429 | 431 | 432 | 429 | 431 | |
B3LYPultrafine | 400 | 436 | 436 | 434 | 429 | 449 | 433 | 433 | 432 | 432 | 429 | 431 | 429 | 431 | |||||||
B3PW91 | 524 | 409 | 453 | 435 | 451 | 451 | 448 | 443 | 443 | 461 | 446 | 445 | 446 | 444 | 443 | 443 | 443 | 443 | |||
mPW1PW91 | 525 | 413 | 459 | 440 | 458 | 458 | 455 | 449 | 449 | 466 | 452 | 452 | 452 | 450 | 449 | 449 | 449 | 449 | |||
M06-2X | 531 | 428 | 462 | 441 | 467 | 467 | 464 | 457 | 457 | 473 | 459 | 457 | 459 | 455 | 455 | 454 | 455 | 454 | |||
PBEPBE | 591 | 394 | 436 | 420 | 431 | 431 | 428 | 424 | 424 | 444 | 428 | 427 | 427 | 426 | 424 | 425 | 424 | 425 | |||
PBEPBEultrafine | 394 | 431 | 431 | 428 | 424 | 444 | 428 | 427 | 427 | 426 | 424 | 425 | 424 | 425 | |||||||
PBE1PBE | 528 | 459 | 459 | 441 | 458 | 458 | 456 | 450 | 450 | 467 | 452 | 452 | 453 | 451 | 450 | 450 | 450 | 450 | |||
HSEh1PBE | 526 | 411 | 457 | 437 | 454 | 454 | 452 | 446 | 446 | 464 | 449 | 449 | 450 | 448 | 446 | 447 | 446 | 447 | |||
TPSSh | 529 | 404 | 450 | 434 | 450 | 450 | 448 | 442 | 442 | 460 | 445 | 444 | 445 | 443 | 443 | 442 | 442 | 443 | 442 | 442 | |
wB97X-D | 531 | 423 | 474 | 448 | 469 | 469 | 466 | 460 | 460 | 476 | 462 | 463 | 463 | 460 | 460 | 459 | 459 | 460 | 459 | 459 | |
B97D3 | 573 | 382 | 424 | 408 | 419 | 419 | 417 | 412 | 412 | 432 | 417 | 416 | 415 | 415 | 415 | 411 | 414 | 415 | 411 | 414 | |
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 | 483 | 444 | 451 | 438 | 439 | 439 | 437 | 435 | 435 | 459 | 443 | 443 | 441 | 451 | 454 | 436 | 450 | 456 | 436 | 450 |
MP2=FULL | 484 | 444 | 454 | 437 | 446 | 446 | 443 | 439 | 439 | 480 | 452 | 443 | 444 | 460 | 452 | 438 | 463 | 456 | 438 | 464 | |
ROMP2 | 482 | 453 | 453 | 503 | 440 | 440 | 438 | 437 | 437 | 459 | 442 | 445 | 442 | 450 | 436 | 437 | 450 | ||||
MP3 | 438 | 436 | 442 | 440 | 437 | 448 | 431 | 447 | |||||||||||||
MP3=FULL | 431 | 453 | 431 | 444 | 444 | 441 | 436 | 436 | 474 | 446 | 439 | 440 | 455 | 433 | 457 | 432 | |||||
MP4 | 420 | 423 | 418 | 427 | 424 | 422 | 434 | 417 | 433 | 417 | 433 | ||||||||||
MP4=FULL | 420 | 428 | 421 | 434 | 425 | 443 | 419 | 446 | 419 | 447 | |||||||||||
B2PLYP | 493 | 545 | 482 | 589 | 437 | 437 | 435 | 499 | 499 | 495 | 479 | 436 | 500 | 476 | 482 | 468 | 480 | 468 | |||
B2PLYP=FULL | 494 | 545 | 479 | 588 | 439 | 439 | 437 | 486 | 486 | 483 | 468 | 436 | 495 | 471 | 478 | 463 | 476 | 463 | |||
B2PLYP=FULLultrafine | 494 | 545 | 479 | 588 | 439 | 439 | 437 | 486 | 486 | 483 | 468 | 436 | 495 | 471 | 478 | 463 | 476 | 463 | |||
Configuration interaction | CID | 425 | 465 | 435 | 454 | 449 | 457 | 453 | 467 | 448 | 466 | ||||||||||
CISD | 404 | 462 | 424 | 450 | 446 | 454 | 451 | 464 | 446 | 464 | |||||||||||
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 | 367 | 448 | 402 | 435 | 435 | 433 | 431 | 431 | 457 | 441 | 438 | 436 | 448 | 431 | 446 | 430 | 447 | |||
QCISD(T) | 424 | 421 | 428 | 425 | 423 | 434 | 418 | 433 | 417 | 433 | |||||||||||
QCISD(T)=FULL | 429 | 427 | 433 | 426 | 442 | 434 | 420 | 444 | 438 | 419 | 445 | ||||||||||
QCISD(TQ) | 421 | 420 | 425 | 420 | 432 | 415 | 431 | 438 | 414 | 431 | |||||||||||
QCISD(TQ)=FULL | dnf | 425 | dnf | 423 | dnf | 417 | dnf | dnf | 416 | dnf | |||||||||||
Coupled Cluster | CCD | 426 | 454 | 431 | 442 | 442 | 440 | 439 | 439 | 464 | 448 | 445 | 442 | 456 | 437 | 453 | 437 | ||||
CCSD | 438 | 438 | 436 | 434 | 434 | 459 | 443 | 440 | 438 | 452 | 433 | 448 | 454 | 432 | 448 | ||||||
CCSD=FULL | 444 | 474 | 449 | 440 | 440 | 457 | 435 | 460 | dnf | 434 | dnf | ||||||||||
CCSD(T) | 426 | 426 | 424 | 422 | 422 | 447 | 429 | 427 | 425 | 436 | 438 | 419 | 435 | 441 | 419 | 435 | |||||
CCSD(T)=FULL | 431 | 435 | 427 | 427 | 443 | 436 | 422 | 446 | 440 | 421 | 447 | ||||||||||
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 | 428 | 410 | 430 | 427 | 475 | ||||
ROHF | 472 | |||||||||
density functional | BLYP | 410 | ||||||||
B1B95 | 453 | |||||||||
B3LYP | 396 | 360 | 400 | 394 | 435 | |||||
B3LYPultrafine | 435 | |||||||||
B3PW91 | 447 | |||||||||
mPW1PW91 | 453 | |||||||||
M06-2X | 458 | |||||||||
PBEPBE | 429 | |||||||||
PBEPBEultrafine | 429 | |||||||||
PBE1PBE | 453 | |||||||||
HSEh1PBE | 450 | |||||||||
TPSSh | 446 | |||||||||
wB97X-D | 417 | 417 | 417 | 418 | 464 | |||||
B97D3 | 418 | |||||||||
Moller Plesset perturbation | MP2 | 525 | 338 | 490 | 472 | 455 | ||||
MP2=FULL | 457 | |||||||||
ROMP2 | 454 | |||||||||
MP3 | 450 | |||||||||
MP3=FULL | 451 | |||||||||
MP4 | dnf | |||||||||
MP4=FULL | 439 | |||||||||
B2PLYP | 484 | |||||||||
B2PLYP=FULL | 483 | |||||||||
B2PLYP=FULLultrafine | 483 | |||||||||
Configuration interaction | CID | 472 | ||||||||
CISD | 470 | |||||||||
Quadratic configuration interaction | QCISD | 450 | ||||||||
QCISD(T) | 437 | |||||||||
QCISD(T)=FULL | 439 | |||||||||
QCISD(TQ) | 434 | |||||||||
QCISD(TQ)=FULL | dnf | |||||||||
Coupled Cluster | CCD | 458 | ||||||||
CCSD | 452 | |||||||||
CCSD=FULL | 455 | |||||||||
CCSD(T) | 439 | |||||||||
CCSD(T)=FULL | 441 |
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