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Calculated Proton Affinity

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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 G1  
G2MP2  
G2 453
G3 453
G3B3 454
G3MP2  
G4 458
CBS-Q 451

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 Def2TZVPP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z
hartree fock HF 731 526 526 470 485 507 478 471 490 509   482 488 491 492 474 486 492
density functional LSDA 784 563 563 497 511 526 472 479 496 527       512 490 468   490
BLYP 777 567 567 500 516 531 472 486 503 533       518 495     495
B3LYP 763 555 555 492 507 524 474 481 499 527   479 485 510 493 470   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     490 518 499     499
PBE1PBE         506                          
HSEh1PBE   552     506   479               497      
TPSSh         513   484     532         501      
wB97X-D     552   507   482   502     489   482 500   490  
B97D3   564     520   487   512   491       508   493  
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 Def2TZVPP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z
Moller Plesset perturbation MP2 767 551 551 482 497 519 474 478 505 517   484 487 511 494 468   494
MP2=FULL 767 551 551 482 497 519 474 479 505 517       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 Def2TZVPP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z
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 Def2TZVPP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z

Proton Affinities in kJ/mol
Methods with effective core potentials (select basis sets)
daug-cc-pVDZ daug-cc-pVTZ daug-cc-pVQZ Sadlej_pVTZ CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF         455 466 456 469 460 460
density functional B3LYP         467 479 466 479 475 475
Moller Plesset perturbation MP2         453 465 452 465 461 461
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.