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Calculated Ionization Energy for for MgF (Magnesium monofluoride)

2009091408

BLYP/3-21G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -298.0020309     -298.2849676     0.2829367     0.0000000 298.2849676
cm-1   424.1     389.3     34.8      
eV -8109.048 0.053 -8108.995 -8116.747 0.048 -8116.698 7.699 0.004 7.703 0.000 8116.747
A scaling factor of 0.9935 was used for the vibrational zero-point energy (VZPE).