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Calculated Ionization Energy for for MgF (Magnesium monofluoride)

2009091408

B3LYP/TZVP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -299.7086366     -300.0047057     0.2960691     0.0000000 300.0047057
cm-1   371.7     317.4     54.2      
eV -8155.487 0.046 -8155.441 -8163.543 0.039 -8163.504 8.056 0.007 8.063 0.000 8163.543
A scaling factor of 0.9654 was used for the vibrational zero-point energy (VZPE).