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Calculated Ionization Energy for for MgF (Magnesium monofluoride)

2009091408

B97D3/6-31+G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -299.5947437     -299.8720589     0.2773152     0.0000000 299.8720589
cm-1   374.0     308.9     65.1      
eV -8152.388 0.046 -8152.341 -8159.934 0.038 -8159.895 7.546 0.008 7.554 0.000 8159.934
A scaling factor of 0.9828 was used for the vibrational zero-point energy (VZPE).