National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
NIST Standard Reference Database 101
IIntroduction
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
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XOlder CCCBDB versions
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XIII Vibrations
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XVEntropy data
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XVIIIon data
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XIXIndex of properties
XXH-bond dimers
XXIOddities

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III.D.11.

Calculated Proton Affinity

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 G2 453
G3 453
G3B3 454
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) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z
hartree fock HF 731 526 526 470 485 507 478 471 490 509 482 491 492 474 486 492
density functional LSDA 784 563 563 497 511 526 472 479 496 527   512 490 468   490
SVWN   563     511   472       475          
BLYP 777 567 567 500 516 531 472 486 503 533   518 495     495
B3LYP 763 555 555 492 507 524 474 481 499 527 479 510 493 470 479 493
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     504   504                      
PBEPBE 777 564 564 500 516 532 477 488 506 534   518 499     499
PBE1PBE         506                      
HSEh1PBE   552         479           497      
TPSSh         513   484     532     501      
wB97X-D     552   507       502       500   490  
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z
Moller Plesset perturbation MP2 767 551 551 482 497 519 474 478 505 517 484 511 494 468   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       446      
B2PLYP         502               492      
Configuration interaction CID   546 546 480 496     479                
CISD     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) TZVP 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) TZVP 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)
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.