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Calculated Ionization Energy for for MgF (Magnesium monofluoride)

2009091408

B3PW91/6-31G(2df,p)

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -299.5914181     -299.8817458     0.2903277     0.0000000 299.8817458
cm-1   405.3     356.0     49.2      
eV -8152.297 0.050 -8152.247 -8160.197 0.044 -8160.153 7.900 0.006 7.906 0.000 8160.197
A scaling factor of 0.9614 was used for the vibrational zero-point energy (VZPE).