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Calculated Ionization Energy for for MgF (Magnesium monofluoride)

2009091408

MP2/6-31+G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -299.0091546     -299.2936453     0.2844906     0.0000000 299.2936453
cm-1   374.5     320.8     53.6      
eV -8136.453 0.046 -8136.406 -8144.194 0.040 -8144.154 7.741 0.007 7.748 0.000 8144.194
A scaling factor of 0.9406 was used for the vibrational zero-point energy (VZPE).