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Calculated Ionization Energy for for MgF (Magnesium monofluoride)

2009091408

HF/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -298.8044888     -299.0842759     0.2797871     -298.8030196 0.2812563
cm-1   401.0     349.6     51.3      
eV -8130.884 0.050 -8130.834 -8138.497 0.043 -8138.454 7.613 0.006 7.620 -8130.844 7.653
A scaling factor of 0.8985 was used for the vibrational zero-point energy (VZPE).