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Calculated Ionization Energy for for MgF (Magnesium monofluoride)

2009091408

CCD/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -298.9964866     -299.2760490     0.2795625     0.0000000 299.2760490
cm-1   406.7     360.4     46.2      
eV -8136.108 0.050 -8136.058 -8143.715 0.045 -8143.671 7.607 0.006 7.613 0.000 8143.715
A scaling factor of 0.9465 was used for the vibrational zero-point energy (VZPE).