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Calculated Ionization Energy for for MgF (Magnesium monofluoride)

2009091408

B97D3/3-21G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -297.9030429     -298.1765325     0.2734896     0.0000000 298.1765325
cm-1   379.1     336.1     43.0      
eV -8106.354 0.047 -8106.307 -8113.796 0.042 -8113.754 7.442 0.005 7.447 0.000 8113.796
A scaling factor of 0.983 was used for the vibrational zero-point energy (VZPE).