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Calculated Ionization Energy for for MgF (Magnesium monofluoride)

2009091408

MP2/aug-cc-pVQZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -299.1838541     -299.4658465     0.2819925     0.0000000 299.4658465
cm-1   391.1     332.8     58.4      
eV -8141.207 0.048 -8141.158 -8148.880 0.041 -8148.839 7.673 0.007 7.681 0.000 8148.880
A scaling factor of 0.9497 was used for the vibrational zero-point energy (VZPE).