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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     -299.9576401     0.2925578     -299.6640188 0.2936213
cm-1   400.0     356.4     43.6      
eV -8154.302 0.050 -8154.252 -8162.262 0.044 -8162.218 7.961 0.005 7.966 -8154.273 7.990
A scaling factor of 0.9603 was used for the vibrational zero-point energy (VZPE).