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Calculated Ionization Energy for for MgF (Magnesium monofluoride)

2009091408

CCD/6-311G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -299.0615412     -299.3452834     0.2837422     0.0000000 299.3452834
cm-1   394.1     348.5     45.6      
eV -8137.878 0.049 -8137.830 -8145.599 0.043 -8145.556 7.721 0.006 7.727 0.000 8145.599
A scaling factor of 0.9551 was used for the vibrational zero-point energy (VZPE).