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Calculated Ionization Energy for for MgF (Magnesium monofluoride)

2009091408

PBE1PBE/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -299.4472574     -299.7364838     0.2892265     0.0000000 299.7364838
cm-1   400.1     355.2     44.9      
eV -8148.374 0.050 -8148.325 -8156.245 0.044 -8156.200 7.870 0.006 7.876 0.000 8156.245
A scaling factor of 0.9503 was used for the vibrational zero-point energy (VZPE).