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Calculated Ionization Energy for for MgF (Magnesium monofluoride)

2009091408

B3LYP/6-311G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -299.7078335     -300.0056792     0.2978458     0.0000000 300.0056792
cm-1   386.7     343.0     43.8      
eV -8155.465 0.048 -8155.417 -8163.570 0.043 -8163.527 8.105 0.005 8.110 0.000 8163.570
A scaling factor of 0.9663 was used for the vibrational zero-point energy (VZPE).