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Calculated Proton Affinity

15 11 04 06 09
Name Species   Species Name
Difluoromethylene anion CF2- CHF2 difluoromethyl radical

Bonding changes

Bond type H-C gained 1
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G1  
G2MP2  
G4 1522

Proton Affinities in kJ/mol
Methods with standard basis sets
3-21G 3-21G* 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-pVTZ
hartree fock HF     1641           1589 1600      
density functional BLYP     1647                    
B3LYP                 1560 1570      
B3LYPultrafine                         1548
M06-2X   1629 1640                    
PBEPBE                   1569      
PBE1PBE     1653                    
HSEh1PBE 1645   1652                 1601  
TPSSh     1649 1548     1654         1599  
wB97X-D   1641 1649 1551   1610     1574   1551 1602 1566
B97D3 1653   1657 1545   1614   1560       1602 1557
3-21G 3-21G* 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-pVTZ
Moller Plesset perturbation MP2     1634   1604       1579 1584      
MP3                          
MP3=FULL     1637 1562                  
MP4                       1602  
B2PLYP     1642                    
3-21G 3-21G* 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-pVTZ
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.