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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) 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         281           317 324         325
ROHF         307                        
density functional LSDA 592     303 340   303                   329
BLYP         348                       337
B1B95                                 338
B3LYP                     321 328         332
B3LYPultrafine                               326  
B3PW91                                 340
mPW1PW91                                 341
M06-2X     334   329                        
PBEPBE                       338         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     353 334   350   342       351   344  
STO-3G 3-21G 3-21G* 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         323   299       330 334         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) 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                                 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) 6-311+G(3df,2p) TZVP Def2TZVPP 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.