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Calculated Proton Affinity

15 11 04 06 09
Name Species   Species Name
Fluorine atom F HF+ hydrogen fluoride cation

Bonding changes

Bond type H-F gained 1
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G1  
G2MP2  
G4 319

Proton Affinities in kJ/mol
Methods with standard basis sets
STO-3G 3-21G 3-21G* 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         281         317         325
ROHF         307                    
density functional LSDA 592     303 340   303               329
SVWN   358       314       318          
BLYP         348                   337
B1B95                             338
B3LYP                   321         332
B3LYPultrafine                           326  
B3PW91                             340
mPW1PW91                             341
M06-2X     329   329                    
PBEPBE                             343
PBE1PBE         336                    
HSEh1PBE   346     336 322           337      
TPSSh         345 330     368     344      
wB97X-D     343   336 324   336   333 324 342   338  
B97D3   365     353     350           344  
STO-3G 3-21G 3-21G* 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         323   299     330         336
MP2=FULL                         318   338
MP3                              
MP3=FULL         325 323                  
MP4                       341      
B2PLYP         329             332      
STO-3G 3-21G 3-21G* 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                             340
QCISD(T)                             341
Coupled Cluster CCD                             339
CCSD(T)                             341
STO-3G 3-21G 3-21G* 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
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.