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Calculated Ionization Energy for for MgF (Magnesium monofluoride)

2009091408

B97D3/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -299.5872582     -299.8593448     0.2720866     0.0000000 299.8593448
cm-1   394.6     334.7     60.0      
eV -8152.184 0.049 -8152.135 -8159.588 0.041 -8159.546 7.404 0.007 7.411 0.000 8159.588
A scaling factor of 0.9804 was used for the vibrational zero-point energy (VZPE).