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Calculated Ionization Energy for for MgF (Magnesium monofluoride)

2009091408

MP2=FULL/6-311G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -299.2119138     -299.4946640     0.2827502     0.0000000 299.4946640
cm-1   384.2     341.9     42.3      
eV -8141.970 0.048 -8141.923 -8149.664 0.042 -8149.622 7.694 0.005 7.699 0.000 8149.664
A scaling factor of 0.9471 was used for the vibrational zero-point energy (VZPE).