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Calculated Ionization Energy for for MgF (Magnesium monofluoride)

2009091408

MP4/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -299.0059383     -299.2837324     0.2777941     0.0000000 299.2837324
cm-1   395.9     356.4     39.6      
eV -8136.365 0.049 -8136.316 -8143.925 0.044 -8143.880 7.559 0.005 7.564 0.000 8143.925
A scaling factor of 0.9548 was used for the vibrational zero-point energy (VZPE).