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Calculated Proton Affinity

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Name Species   Species Name
Zinc atom anion Zn- ZnH Zinc monohydride

Bonding changes

Bond type H-Zn 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) TZVP cc-pVDZ cc-pVTZ aug-cc-pVTZ
hartree fock HF     1526                
density functional BLYP     1543                
B3LYP             1550        
M06-2X   1520                  
TPSSh     1552 1492     1564     1520  
wB97X-D   1575 1534 1476   1890   1778 1476 1500 1447
B97D3 1570   1537     1875         1450
3-21G 3-21G* 6-31G* 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVTZ
Moller Plesset perturbation MP2     1524   1916            
MP3                      
MP3=FULL     1520 1472              
B2PLYP                   1508  
3-21G 3-21G* 6-31G* 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 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.