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Calculated Ionization Energy for for MgF (Magnesium monofluoride)

2009091408

CISD/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -298.9918546     -299.2711988     0.2793442     0.0000000 299.2711988
cm-1   397.1     352.1     45.0      
eV -8135.982 0.049 -8135.933 -8143.583 0.044 -8143.540 7.601 0.006 7.607 0.000 8143.583
A scaling factor of 0.9258 was used for the vibrational zero-point energy (VZPE).