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Calculated Ionization Energy for for MgF (Magnesium monofluoride)

2009091408

MP2=FULL/cc-pVQZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -299.2390592     -299.5223063     0.2832470     0.0000000 299.5223063
cm-1   404.5     349.6     54.9      
eV -8142.709 0.050 -8142.659 -8150.416 0.043 -8150.373 7.708 0.007 7.714 0.000 8150.416
A scaling factor of 0.9571 was used for the vibrational zero-point energy (VZPE).