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Calculated Ionization Energy for for MgF (Magnesium monofluoride)

2009091408

CID/6-311G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -299.0535273     -299.3373523     0.2838249     0.0000000 299.3373523
cm-1   385.5     340.2     45.3      
eV -8137.660 0.048 -8137.613 -8145.384 0.042 -8145.341 7.723 0.006 7.729 0.000 8145.384
A scaling factor of 0.9291 was used for the vibrational zero-point energy (VZPE).