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Calculated Ionization Energy for for MgF (Magnesium monofluoride)

2009091408

B3LYP/6-31G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -299.6650823     -299.9575911     0.2925088     0.0000000 299.9575911
cm-1   400.2     356.6     43.6      
eV -8154.302 0.050 -8154.252 -8162.261 0.044 -8162.217 7.960 0.005 7.965 0.000 8162.261
A scaling factor of 0.9608 was used for the vibrational zero-point energy (VZPE).