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Calculated Ionization Energy for for MgF (Magnesium monofluoride)

2009091408

QCISD/6-31G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -299.0010515     -299.2799771     0.2789256     0.0000000 299.2799771
cm-1   396.6     353.8     42.8      
eV -8136.232 0.049 -8136.183 -8143.822 0.044 -8143.778 7.590 0.005 7.595 0.000 8143.822
A scaling factor of 0.9414 was used for the vibrational zero-point energy (VZPE).