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Calculated Ionization Energy for for MgF (Magnesium monofluoride)

2009091408

MP2/cc-pVQZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -299.1796597     -299.4608719     0.2812122     0.0000000 299.4608719
cm-1   393.3     337.7     55.6      
eV -8141.093 0.049 -8141.044 -8148.745 0.042 -8148.703 7.652 0.007 7.659 0.000 8148.745
A scaling factor of 0.9484 was used for the vibrational zero-point energy (VZPE).