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Calculated Proton Affinity

15 11 04 06 09
Name Species   Species Name
FHF- FHF- H2F2 Hydrogen fluoride dimer

Bonding changes

Bond type H.F gained 1
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G4 1338

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 aug-cc-pVQZ
hartree fock HF 2065                 1502         1413 1416
density functional BLYP 2056       1483         1510            
B3LYP 2048                 1502 1381       1361 1364
B3LYPultrafine                             1361  
B3PW91 2039                 1500            
mPW1PW91 2038   1521             1497            
M06-2X     1462                          
PBEPBE 2047 1546   1430 1478 1497 1340 1421   1506   1481 1421 1343    
TPSSh         1474               1425      
wB97X-D     1519   1470   1363   1454   1394 1363 1430   1378  
B97D3                             1376  
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 aug-cc-pVQZ
Moller Plesset perturbation MP2 2072             1427   1495 1397          
MP2=FULL                           1357    
MP3                                
MP3=FULL         1463   1379                  
MP4                                
Configuration interaction CID                                
CISD                                
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 aug-cc-pVQZ
Quadratic configuration interaction QCISD             1371                  
QCISD(T)                                
Coupled Cluster CCD                                
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 aug-cc-pVQZ

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            
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.