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Calculated Ionization Energy for for MgF (Magnesium monofluoride)

2009091408

B3PW91/6-31+G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -299.5875907     -299.8834525     0.2958618     0.0000000 299.8834525
cm-1   383.7     327.8     55.9      
eV -8152.193 0.048 -8152.145 -8160.244 0.041 -8160.203 8.051 0.007 8.058 0.000 8160.244
A scaling factor of 0.9601 was used for the vibrational zero-point energy (VZPE).