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Calculated Proton Affinity

20 10 26 10 44
Name Species   Species Name
Hydrogen fluoride HF H2F+ dihydrogen fluoride cation

Bonding changes

Bond type H-F changed by +1
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G4 458

Proton Affinities in kJ/mol
Methods with standard basis sets
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

Proton Affinities in kJ/mol
Methods with effective core potentials (select basis sets)
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
For descriptions of the methods (AM1, HF, MP2, ...) and basis sets (3-21G, 3-21G*, 6-31G, ...) see the glossary in section I.C. Predefined means the basis set used is determined by the method.