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Calculated Ionization Energy for for MgF (Magnesium monofluoride)

2009091408

wB97X-D/cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -299.6845877     -299.9653509     0.2807632     0.0000000 299.9653509
cm-1   396.9     344.0     52.9      
eV -8154.832 0.049 -8154.783 -8162.472 0.043 -8162.430 7.640 0.007 7.647 0.000 8162.472
A scaling factor of 0.956 was used for the vibrational zero-point energy (VZPE).