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Calculated Ionization Energy for for MgF (Magnesium monofluoride)

2009091408

B3PW91/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -299.5807020     -299.8705400     0.2898380     0.0000000 299.8705400
cm-1   399.6     354.3     45.3      
eV -8152.005 0.050 -8151.956 -8159.892 0.044 -8159.848 7.887 0.006 7.893 0.000 8159.892
A scaling factor of 0.9567 was used for the vibrational zero-point energy (VZPE).