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Calculated Ionization Energy for for MgF (Magnesium monofluoride)

2009091408

HF/6-311G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -298.8383430     -299.1229792     0.2846362     0.0000000 299.1229792
cm-1   385.7     335.9     49.8      
eV -8131.805 0.048 -8131.757 -8139.550 0.042 -8139.509 7.745 0.006 7.752 0.000 8139.550
A scaling factor of 0.9044 was used for the vibrational zero-point energy (VZPE).