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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 | |
---|---|---|---|---|
Hydrogen fluoride | HF | → | H2F+ | dihydrogen fluoride cation |
Bonding changes |
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Bond type H-F changed by +1 |
composite | G4 | 458 |
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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 | cc-pV(T+d)Z | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 731 | 526 | 526 | 470 | 485 | 507 | 478 | 471 | 490 | 509 | 482 | 491 | 492 | 474 | 486 | 492 | 487 | |
density functional | LSDA | 784 | 563 | 563 | 497 | 511 | 526 | 472 | 479 | 496 | 527 | 512 | 490 | 468 | 490 | ||||
BLYP | 778 | 567 | 567 | 500 | 516 | 531 | 472 | 486 | 503 | 533 | 518 | 495 | 495 | ||||||
B3LYP | 763 | 555 | 555 | 492 | 507 | 524 | 474 | 481 | 499 | 527 | 479 | 510 | 493 | 470 | 479 | 493 | |||
B3LYPultrafine | 507 | 479 | |||||||||||||||||
B3PW91 | 760 | 554 | 554 | 493 | 509 | 526 | 482 | 484 | 502 | 529 | 512 | 499 | 499 | ||||||
mPW1PW91 | 757 | 554 | 552 | 491 | 509 | 527 | 482 | 485 | 502 | 527 | 512 | 500 | 500 | ||||||
M06-2X | 545 | 504 | |||||||||||||||||
PBEPBE | 777 | 564 | 564 | 500 | 516 | 532 | 477 | 488 | 506 | 534 | 518 | 499 | 499 | ||||||
PBE1PBE | 506 | ||||||||||||||||||
HSEh1PBE | 552 | 506 | 479 | 497 | |||||||||||||||
TPSSh | 513 | 484 | 532 | 502 | |||||||||||||||
wB97X-D | 552 | 507 | 482 | 502 | 490 | 513 | 500 | 490 | |||||||||||
B97D3 | 564 | 520 | 487 | 512 | 491 | 495 | 508 | 494 | |||||||||||
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 | cc-pV(T+d)Z | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 767 | 551 | 551 | 482 | 497 | 519 | 474 | 478 | 505 | 517 | 484 | 511 | 494 | 468 | 494 | |||
MP2=FULL | 767 | 551 | 551 | 483 | 498 | 519 | 474 | 479 | 505 | 517 | 511 | 496 | 496 | ||||||
MP3 | 496 | ||||||||||||||||||
MP3=FULL | 497 | 480 | |||||||||||||||||
MP4 | 550 | 499 | 508 | ||||||||||||||||
B2PLYP | 502 | 492 | |||||||||||||||||
Configuration interaction | CID | 546 | 546 | 480 | 496 | 479 | |||||||||||||
CISD | 526 | 548 | 482 | 497 | 479 | ||||||||||||||
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 | cc-pV(T+d)Z | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | 550 | 550 | 483 | 498 | 521 | 478 | 480 | 507 | 518 | |||||||||
QCISD(T) | 499 | ||||||||||||||||||
Coupled Cluster | CCD | 548 | 548 | 481 | 497 | 520 | 480 | 479 | 506 | 517 | |||||||||
CCSD | 498 | ||||||||||||||||||
CCSD(T)=FULL | 499 | ||||||||||||||||||
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 | 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 | 456 | 466 | 456 | 469 | 460 | 460 | 488 | ||
density functional | B3LYP | 467 | 479 | 466 | 479 | 475 | 475 | 485 | ||
PBEPBE | 490 | |||||||||
Moller Plesset perturbation | MP2 | 453 | 465 | 452 | 465 | 461 | 461 | 487 |