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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 -299.6210215     -299.9132631     0.2922416     0.0000000 299.9132631
cm-1   365.3     332.5     32.8      
eV -8153.103 0.045 -8153.057 -8161.055 0.041 -8161.014 7.952 0.004 7.956 0.000 8161.055
A scaling factor of 0.9924 was used for the vibrational zero-point energy (VZPE).