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Calculated Ionization Energy for for MgF (Magnesium monofluoride)

2009091408

B3LYP/6-31G(2df,p)

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -299.6760389     -299.9697179     0.2936790     0.0000000 299.9697179
cm-1   405.2     358.4     46.8      
eV -8154.600 0.050 -8154.549 -8162.591 0.044 -8162.547 7.991 0.006 7.997 0.000 8162.591
A scaling factor of 0.965 was used for the vibrational zero-point energy (VZPE).