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Calculated Ionization Energy for for MgF (Magnesium monofluoride)

2009091408

B3LYP/Def2TZVPP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -299.7268523     -300.0244921     0.2976398     0.0000000 300.0244921
cm-1   390.0     333.5     56.6      
eV -8155.982 0.048 -8155.934 -8164.082 0.041 -8164.040 8.099 0.007 8.106 0.000 8164.082
A scaling factor of 0.9626 was used for the vibrational zero-point energy (VZPE).