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Calculated Ionization Energy for for MgF (Magnesium monofluoride)

2009091408

B3LYP/3-21G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -297.9704128     -298.2613658     0.2909530     0.0000000 298.2613658
cm-1   391.0     357.9     33.1      
eV -8108.187 0.048 -8108.139 -8116.105 0.044 -8116.060 7.917 0.004 7.921 0.000 8116.105
A scaling factor of 0.9649 was used for the vibrational zero-point energy (VZPE).