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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 | PM3 | 436 |
---|---|---|
PM6 | 477 | |
composite | G2 | 461 |
G3 | 459 | |
G3B3 | 434 | |
G4 | 432 | |
CBS-Q | 458 |
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-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 521 | 325 | 459 | 286 | 461 | 461 | 464 | 448 | 448 | 486 | 446 | 447 | 461 | 461 | 449 | 460 | 461 | 461 | |
ROHF | 389 | 461 | 379 | 463 | 463 | 466 | 450 | 450 | 448 | 449 | 463 | 463 | 450 | 462 | 462 | |||||
density functional | LSDA | 496 | 465 | 392 | 453 | 453 | 457 | 439 | 439 | 485 | 439 | 448 | 456 | 449 | 454 | |||||
BLYP | 462 | 368 | 414 | 357 | 413 | 413 | 414 | 395 | 395 | 433 | 395 | 402 | 408 | 403 | 406 | |||||
B1B95 | 504 | 455 | 383 | 452 | 452 | 455 | 439 | 439 | 482 | 437 | 444 | 453 | 445 | 452 | ||||||
B3LYP | 482 | 379 | 437 | 371 | 433 | 433 | 435 | 416 | 416 | 457 | 417 | 423 | 430 | 430 | 424 | 429 | 430 | |||
B3LYPultrafine | 377 | 435 | 435 | 438 | 419 | 418 | 426 | 433 | 426 | 432 | ||||||||||
B3PW91 | 491 | 385 | 450 | 379 | 445 | 445 | 449 | 431 | 431 | 473 | 431 | 436 | 446 | 438 | 444 | |||||
mPW1PW91 | 496 | 388 | 456 | 382 | 451 | 451 | 454 | 438 | 438 | 479 | 437 | 442 | 452 | 444 | 450 | |||||
M06-2X | 500 | 378 | 465 | 379 | 455 | 455 | 460 | 439 | 439 | 485 | 460R | 440 | 444 | 457 | 445 | 456 | ||||
PBEPBE | 479 | 379 | 436 | 372 | 432 | 432 | 434 | 417 | 417 | 458 | 417 | 423 | 431 | 424 | 430 | |||||
PBEPBEultrafine | 378 | 435 | 435 | 438 | 419 | 418 | 426 | 435 | 427 | 434 | ||||||||||
PBE1PBE | 499 | 458 | 383 | 453 | 453 | 456 | 439 | 439 | 482 | 438 | 444 | 454 | 446 | 453 | ||||||
HSEh1PBE | 497 | 388 | 456 | 381 | 449 | 449 | 453 | 436 | 436 | 479 | 435 | 441 | 451 | 442 | 449 | |||||
TPSSh | 486 | 382 | 440 | 377 | 441 | 441 | 444 | 427 | 427 | 466 | 426 | 431 | 440 | 439 | 432 | 438 | 439 | |||
wB97X-D | 500 | 391 | 468 | 385 | 458 | 458 | 462 | 442 | 442 | 489 | 443 | 450 | 459 | 460 | 450 | 458 | 460 | |||
B97D3 | 461 | 366 | 420 | 360 | 417 | 417 | 419 | 401 | 401 | 442 | 416 | 401 | 407 | 414 | 414 | 408 | 413 | 414 | 416R | |
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-pVTZ | ||
Moller Plesset perturbation | MP2 | 508 | 494 | 456 | 514 | 453 | 453 | 455 | 437 | 437 | 483 | 438 | 442 | 459 | 465 | 435 | 456 | 465 | ||
MP2=FULL | 508 | 495 | 457 | 516 | 455 | 455 | 457 | 438 | 438 | 490 | 440 | 442 | 463 | 468 | 435 | 461 | 469 | |||
ROMP2 | 502 | 457 | 353 | 454 | 454 | 456 | 438 | 438 | 484 | 440 | 443 | 460 | 435 | |||||||
MP3 | 444 | 446 | 429 | 431 | 449 | |||||||||||||||
MP3=FULL | 492 | 446 | 513 | 445 | 445 | 448 | 430 | 430 | 479 | 430 | 431 | 452 | 425 | 450 | ||||||
MP4 | 492 | 438 | 421 | 422 | 425 | 444 | 419 | 439 | ||||||||||||
MP4=FULL | 493 | 440 | 423 | 425 | 448 | 419 | 445 | |||||||||||||
B2PLYP | 490 | 376 | 446 | 367 | 442 | 442 | 443 | 425 | 425 | 469 | 426 | 431 | 442 | 429 | 440 | |||||
B2PLYP=FULL | 490 | 376 | 446 | 367 | 442 | 442 | 444 | 426 | 426 | 471 | 426 | 431 | 443 | 429 | 441 | |||||
B2PLYP=FULLultrafine | 489 | 374 | 447 | 364 | 444R | 444 | 446 | 427 | 427 | 473 | 427 | 433R | 445R | 431 | 444 | |||||
Configuration interaction | CID | 476 | 452 | 493 | 449 | 435 | ||||||||||||||
CISD | 401 | 449 | 395 | 448 | 433 | |||||||||||||||
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-pVTZ | ||
Quadratic configuration interaction | QCISD | 337 | 439 | 330 | 438 | 438 | 441 | 423 | 423 | 472 | 423 | 425 | 447 | 421 | 444 | |||||
QCISD(T) | 432 | 415 | 416 | 418 | 440 | 413 | 435 | |||||||||||||
QCISD(T)=FULL | 433 | 436 | 418 | 444 | 451 | 414 | 441 | 452 | ||||||||||||
QCISD(TQ) | 431 | 433 | 417 | 439 | 446 | 413 | 435 | |||||||||||||
QCISD(TQ)=FULL | 432 | 435 | 417 | 443 | 413 | |||||||||||||||
Coupled Cluster | CCD | 484 | 444 | 503 | 443 | 443 | 445 | 427 | 427 | 474 | 428 | 430 | 449 | 425 | 447 | |||||
CCSD | 440 | 473 | 425 | 427 | 448 | 457 | 423 | 446 | 457 | |||||||||||
CCSD=FULL | 442 | 479 | 427 | 427 | 452 | 460 | 424 | 451 | 461 | |||||||||||
CCSD(T) | 433 | 433 | 435 | 417 | 417 | 468 | 418 | 419 | 442 | 450 | 415 | 437 | 449 | |||||||
CCSD(T)=FULL | 435 | 419 | 420 | 445 | 452 | 416 | 442 | 453 | ||||||||||||
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-pVTZ |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 329 | 343 | 269 | 309 | 460 | ||||
density functional | B3LYP | 381 | 382 | 373 | 379 | 430 | ||||
PBEPBE | 431 | |||||||||
wB97X-D | 398 | 399 | 388 | 401 | ||||||
Moller Plesset perturbation | MP2 | 523 | 517 | 527 | 526 | 462 |
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