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Calculated Ionization Energy for for MgF (Magnesium monofluoride)

2009091408

HSEh1PBE/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -299.4705459     -299.7596889     0.2891430     0.0000000 299.7596889
cm-1   400.9     355.6     45.3      
eV -8149.008 0.050 -8148.958 -8156.876 0.044 -8156.832 7.868 0.006 7.874 0.000 8156.876
A scaling factor of 0.951 was used for the vibrational zero-point energy (VZPE).