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Calculated Proton Affinity

15 11 04 06 09
Name Species   Species Name
Helium atom anion He- HeH Helium hydride

Bonding changes

Bond type H-He gained 1
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* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP Def2TZVPP cc-pVDZ cc-pVTZ aug-cc-pVTZ
hartree fock HF                 3454 3454      
density functional BLYP     4775                    
B3LYP                 3382 3382     1577
M06-2X   6503                      
PBEPBE                   3386      
PBE1PBE     4812                    
TPSSh     4797                    
wB97X-D   6558 4806 4806   3400     3401   4806 2917 1592
B97D3 6556   4795 4795   3385   3224       2904 1595
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     4908   3466       3467 3454      
MP3                          
MP3=FULL     4915 4916                  
B2PLYP                       2916  
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.