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Calculated Ionization Energy for for MgF (Magnesium monofluoride)

2009091408

B3LYP/6-31+G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -299.6731953     -299.9725975     0.2994022     0.0000000 299.9725975
cm-1   383.0     327.7     55.3      
eV -8154.522 0.047 -8154.475 -8162.669 0.041 -8162.629 8.147 0.007 8.154 0.000 8162.669
A scaling factor of 0.9642 was used for the vibrational zero-point energy (VZPE).