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Calculated Ionization Energy for for MgF (Magnesium monofluoride)

2009091408

LSDA/6-311G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -298.5187973     -298.8298845     0.3110872     0.0000000 298.8298845
cm-1   395.9     353.3     42.6      
eV -8123.110 0.049 -8123.061 -8131.575 0.044 -8131.531 8.465 0.005 8.470 0.000 8131.575
A scaling factor of 0.9837 was used for the vibrational zero-point energy (VZPE).