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Calculated Ionization Energy for for MgF (Magnesium monofluoride)

2009091408

CID/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -298.9892726     -299.2688844     0.2796118     0.0000000 299.2688844
cm-1   399.0     352.9     46.1      
eV -8135.912 0.049 -8135.862 -8143.520 0.044 -8143.477 7.609 0.006 7.614 0.000 8143.520
A scaling factor of 0.9237 was used for the vibrational zero-point energy (VZPE).