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Calculated Ionization Energy for for MgF (Magnesium monofluoride)

2009091408

HF/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 -298.8092182     -299.0935155     0.2842973     -298.8072769 0.2862386
cm-1   387.9     329.0     58.9      
eV -8131.012 0.048 -8130.964 -8138.748 0.041 -8138.708 7.736 0.007 7.743 -8130.960 7.789
A scaling factor of 0.9042 was used for the vibrational zero-point energy (VZPE).