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Calculated Ionization Energy for for MgF (Magnesium monofluoride)

2009091408

BLYP/3-21G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -297.9492997     -298.2333706     0.2840709     0.0000000 298.2333706
cm-1   383.8     352.0     31.8      
eV -8107.613 0.048 -8107.565 -8115.343 0.044 -8115.299 7.730 0.004 7.734 0.000 8115.343
A scaling factor of 0.9945 was used for the vibrational zero-point energy (VZPE).