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Calculated Ionization Energy for for MgF (Magnesium monofluoride)

2009091408

MP2/6-31G(2df,p)

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -299.0657231     -299.3448272     0.2791042     0.0000000 299.3448272
cm-1   399.0     353.7     45.3      
eV -8137.992 0.049 -8137.943 -8145.587 0.044 -8145.543 7.595 0.006 7.600 0.000 8145.587
A scaling factor of 0.9445 was used for the vibrational zero-point energy (VZPE).