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Calculated Ionization Energy for for MgF (Magnesium monofluoride)

2009091408

HSEh1PBE/3-21G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -297.7801037     -298.0690666     0.2889628     0.0000000 298.0690666
cm-1   395.3     360.6     34.7      
eV -8103.009 0.049 -8102.960 -8110.872 0.045 -8110.827 7.863 0.004 7.867 0.000 8110.872
A scaling factor of 0.9633 was used for the vibrational zero-point energy (VZPE).