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Calculated Ionization Energy for for MgF (Magnesium monofluoride)

2009091408

BLYP/6-31G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -299.6500144     -299.9358995     0.2858851     0.0000000 299.9358995
cm-1   396.5     356.1     40.4      
eV -8153.892 0.049 -8153.842 -8161.671 0.044 -8161.627 7.779 0.005 7.784 0.000 8161.671
A scaling factor of 0.9923 was used for the vibrational zero-point energy (VZPE).