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Calculated Ionization Energy for for MgF (Magnesium monofluoride)

2009091408

B3LYP/3-21G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -298.0239177     -298.3134667     0.2895490     0.0000000 298.3134667
cm-1   427.5     390.5     37.0      
eV -8109.643 0.053 -8109.590 -8117.522 0.048 -8117.474 7.879 0.005 7.884 0.000 8117.522
A scaling factor of 0.962 was used for the vibrational zero-point energy (VZPE).