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Calculated Ionization Energy for for MgF (Magnesium monofluoride)

2009091408

mPW1PW91/6-311G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -299.6635500     -299.9569753     0.2934253     0.0000000 299.9569753
cm-1   386.3     340.8     45.6      
eV -8154.260 0.048 -8154.212 -8162.244 0.042 -8162.202 7.985 0.006 7.990 0.000 8162.244
A scaling factor of 0.9544 was used for the vibrational zero-point energy (VZPE).