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Calculated Ionization Energy for for MgF (Magnesium monofluoride)

2009091408

B3LYP/6-31G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -299.6346443     -299.9342454     0.2996012     0.0000000 299.9342454
cm-1   369.4     335.0     34.5      
eV -8153.473 0.046 -8153.428 -8161.626 0.042 -8161.584 8.153 0.004 8.157 0.000 8161.626
A scaling factor of 0.962 was used for the vibrational zero-point energy (VZPE).