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Calculated Ionization Energy for for MgF (Magnesium monofluoride)

2009091408

HF/6-31G(2df,p)

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -298.8131241     -299.0923934     0.2792692     0.0000000 299.0923934
cm-1   407.9     353.6     54.3      
eV -8131.119 0.051 -8131.068 -8138.718 0.044 -8138.674 7.599 0.007 7.606 0.000 8138.718
A scaling factor of 0.9055 was used for the vibrational zero-point energy (VZPE).