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Calculated Ionization Energy for for MgF (Magnesium monofluoride)

2009091408

B3PW91/3-21G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -297.9439017     -298.2310644     0.2871627     0.0000000 298.2310644
cm-1   425.1     386.3     38.8      
eV -8107.466 0.053 -8107.413 -8115.280 0.048 -8115.232 7.814 0.005 7.819 0.000 8115.280
A scaling factor of 0.9594 was used for the vibrational zero-point energy (VZPE).