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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) 6-311+G(3df,2p) TZVP Def2TZVPP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
hartree fock HF 2065                 1502     1429       1413 1416
density functional BLYP 2056       1483         1510                
B3LYP 2048                 1502   1381 1392       1361 1364
B3LYPultrafine                                 1361  
B3PW91 2039                 1500                
mPW1PW91 2038   1521             1497                
PBEPBE 2047 1546   1430 1478 1497 1340 1421   1506     1390 1481 1421 1343    
TPSSh         1474                          
wB97X-D     1519   1470   1363   1454     1394   1363 1430   1378  
B97D3             1362       1379       1437   1376  
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 aug-cc-pVQZ
Moller Plesset perturbation MP2 2072             1427   1495   1397 1404          
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) 6-311+G(3df,2p) TZVP Def2TZVPP 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) 6-311+G(3df,2p) TZVP Def2TZVPP 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)
daug-cc-pVDZ daug-cc-pVTZ daug-cc-pVQZ Sadlej_pVTZ 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.