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Calculated Proton Affinity

15 11 04 06 09
Name Species   Species Name
flourine diatomic anion F2- FHF FHF

Bonding changes

Bond type F-F lost 1
Bond type H-F gained 2
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets

Proton Affinities in kJ/mol
Methods with standard basis sets
3-21G 3-21G* 6-31G* 6-31+G** 6-311G** TZVP cc-pVDZ cc-pVTZ aug-cc-pVTZ
density functional BLYP     1503            
M06-2X   1430              
wB97X-D   1533 1492 1390 1466 1418 1525 1453 1402
B97D3 1594   1504   1471       1389
3-21G 3-21G* 6-31G* 6-31+G** 6-311G** TZVP 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.