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Calculated Ionization Energy for for MgF (Magnesium monofluoride)

2009091408

wB97X-D/6-311G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -299.6638930     -299.9473635     0.2834705     0.0000000 299.9473635
cm-1   388.5     341.0     47.5      
eV -8154.269 0.048 -8154.221 -8161.983 0.042 -8161.941 7.714 0.006 7.720 0.000 8161.983
A scaling factor of 0.9565 was used for the vibrational zero-point energy (VZPE).