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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
You are here: Home > Ions > Proton Affinity > Calculated Proton affinity OR Calculated > Energy > Ion > Calculated Proton affinity |
Name | Species | Species | Name | |
---|---|---|---|---|
Chlorine monofluoride | ClF | → | ClFH+ | Chlorine fluoride, F-protonated |
Bonding changes |
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Bond type H-F gained 1 |
semi-empirical | PM3 | |
---|---|---|
composite | G2 | 449 |
G3 | 447 | |
G3B3 | 449 | |
G4 | 450 | |
CBS-Q | 443 |
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 | 617 | 516 | 492 | 497 | 477 | 498 | 484 | 472 | 497 | 497 | 481 | 489 | 494 | 487 | 486 | 483 | 485 | 485 | 486 |
density functional | BLYP | 663 | 515 | 504 | 480 | 488 | 504 | 470 | 465 | 488 | 503 | 470 | 475 | 496 | 482 | 469 | 473 | |||
B1B95 | 635 | 790 | 481 | 464 | 472 | 467 | 460 | 449 | 473 | 485 | 471 | 477 | 475 | 466 | 470 | |||||
B3LYP | 642 | 506 | 493 | 475 | 479 | 496 | 468 | 460 | 484 | 496 | 468 | 473 | 489 | 478 | 475 | 468 | 472 | 473 | ||
B3LYPultrafine | 506 | 479 | 496 | 468 | 461 | 496 | 468 | 473 | 489 | 478 | 468 | 472 | ||||||||
B3PW91 | 632 | 500 | 487 | 471 | 475 | 492 | 468 | 458 | 482 | 492 | 469 | 472 | 484 | 477 | 468 | 473 | ||||
mPW1PW91 | 628 | 502 | 485 | 469 | 475 | 493 | 469 | 459 | 481 | 490 | 467 | 471 | 485 | 478 | 466 | 471 | ||||
M06-2X | 622 | 495 | 483 | 467 | 469 | 486 | 464 | 451 | 475 | 487 | 467 | 480 | 470 | 466 | 466 | |||||
PBEPBE | 652 | 504 | 493 | 470 | 478 | 494 | 464 | 457 | 481 | 493 | 464 | 469 | 486 | 475 | 463 | 468 | ||||
PBEPBEultrafine | 504 | 478 | 494 | 464 | 457 | 494 | 464 | 469 | 486 | 475 | 463 | 468 | ||||||||
PBE1PBE | 629 | 482 | 482 | 466 | 469 | 469 | 463 | 453 | 478 | 487 | 464 | 468 | 479 | 472 | 463 | 468 | ||||
HSEh1PBE | 629 | 497 | 483 | 467 | 470 | 488 | 464 | 454 | 478 | 488 | 464 | 468 | 480 | 473 | 464 | 468 | ||||
TPSSh | 638 | 502 | 490 | 471 | 477 | 493 | 469 | 458 | 482 | 494 | 469 | 473 | 486 | 477 | 476 | 469 | 473 | 473 | ||
wB97X-D | 632 | 501 | 487 | 475 | 476 | 494 | 471 | 460 | 484 | 494 | 472 | 476 | 525 | 479 | 478 | 470 | 476 | 477 | ||
B97D3 | 646 | 516 | 504 | 486 | 492 | 509 | 481 | 473 | 497 | 508 | 481 | 486 | 500 | 491 | 488 | 480 | 485 | 485 | ||
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 | 661 | 510 | 487 | 474 | 470 | 496 | 471 | 458 | 499 | 484 | 462 | 480 | 495 | 477 | 467 | 463 | 465 | 463 | |
MP2=FULL | 662 | 510 | 487 | 474 | 470 | 496 | 471 | 459 | 500 | 483 | 463 | 481 | 496 | 478 | 468 | 463 | 468 | 464 | ||
MP3 | 474 | 517 | 473 | 490 | 501 | 485 | ||||||||||||||
MP3=FULL | 506 | 489 | 474 | 474 | 502 | 480 | 466 | 507 | 490 | 474 | 491 | 502 | 487 | 473 | 479 | |||||
MP4 | 511 | 481 | 511 | 472 | 492 | 509 | 487 | 474 | 474 | |||||||||||
MP4=FULL | 511 | 481 | 512 | 472 | 509 | 489 | 474 | 477 | ||||||||||||
B2PLYP | 646 | 507 | 491 | 474 | 475 | 495 | 469 | 460 | 489 | 491 | 466 | 475 | 491 | 477 | 466 | 469 | ||||
B2PLYP=FULL | 646 | 507 | 491 | 474 | 475 | 495 | 469 | 460 | 489 | 491 | 466 | 475 | 491 | 478 | 466 | 470 | ||||
B2PLYP=FULLultrafine | 646 | 507 | 491 | 474 | 495 | 469 | 460 | 489 | 491 | 466 | 475 | 466 | ||||||||
Configuration interaction | CID | 508 | 492 | 478 | 478 | 469 | 477 | 503 | 488 | |||||||||||
CISD | 510 | 495 | 479 | 479 | 470 | 477 | 505 | 488 | ||||||||||||
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 | 511 | 500 | 479 | 485 | 512 | 488 | 474 | 515 | 500 | 480 | 497 | 512 | 493 | 481 | 483 | ||||
QCISD(T) | 482 | 472 | 477 | 496 | 511 | 491 | 478 | 479 | ||||||||||||
QCISD(T)=FULL | 482 | 486 | 477 | 511 | 493 | 481 | 478 | 482 | 477 | |||||||||||
QCISD(TQ) | 481 | 485 | 477 | 509 | 491 | 477 | 479 | |||||||||||||
QCISD(TQ)=FULL | 481 | 477 | ||||||||||||||||||
Coupled Cluster | CCD | 507 | 495 | 476 | 481 | 508 | 486 | 472 | 512 | 498 | 479 | 495 | 508 | 491 | 479 | 482 | ||||
CCSD | 483 | 510 | 487 | 473 | 513 | 499 | 479 | 496 | 510 | 492 | 483 | 480 | 482 | 479 | ||||||
CCSD=FULL | 483 | 498 | 480 | 497 | 510 | 494 | 483 | 480 | 485 | 480 | ||||||||||
CCSD(T) | 482 | 510 | 486 | 472 | 513 | 498 | 477 | 496 | 511 | 491 | 480 | 478 | 479 | 476 | ||||||
CCSD(T)=FULL | 482 | 477 | 496 | 511 | 493 | 481 | 478 | 482 | ||||||||||||
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 | 484 | 454 | 487 | 461 | 484 | 502 | 484 | ||
density functional | BLYP | 476 | ||||||||
B1B95 | 471 | |||||||||
B3LYP | 456 | 455 | 460 | 460 | 462 | 471 | 473 | |||
B3LYPultrafine | 473 | |||||||||
B3PW91 | 473 | |||||||||
mPW1PW91 | 471 | |||||||||
M06-2X | 468 | |||||||||
PBEPBE | 470 | |||||||||
PBEPBEultrafine | 470 | |||||||||
PBE1PBE | 468 | |||||||||
HSEh1PBE | 468 | |||||||||
TPSSh | 473 | |||||||||
wB97X-D | 467 | 463 | 471 | 468 | 465 | 470 | 476 | |||
B97D3 | 486 | |||||||||
Moller Plesset perturbation | MP2 | 459 | 445 | 457 | 444 | 460 | 469 | 471 | ||
MP2=FULL | 472 | |||||||||
MP3 | 481 | |||||||||
MP3=FULL | 482 | |||||||||
MP4=FULL | 482 | |||||||||
B2PLYP | 472 | |||||||||
B2PLYP=FULL | 472 | |||||||||
B2PLYP=FULLultrafine | 472 | |||||||||
Configuration interaction | CID | 484 | ||||||||
CISD | 484 | |||||||||
Quadratic configuration interaction | QCISD | 488 | ||||||||
QCISD(T) | 486 | |||||||||
QCISD(T)=FULL | 486 | |||||||||
QCISD(TQ) | 486 | |||||||||
Coupled Cluster | CCD | 486 | ||||||||
CCSD | 487 | |||||||||
CCSD=FULL | 488 | |||||||||
CCSD(T) | 486 | |||||||||
CCSD(T)=FULL | 486 |