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Calculated Ionization Energy for for MgF (Magnesium monofluoride)

2009091408

QCISD/6-311G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -299.0659682     -299.3490319     0.2830637     0.0000000 299.3490319
cm-1   386.6     344.2     42.4      
eV -8137.999 0.048 -8137.951 -8145.701 0.043 -8145.659 7.703 0.005 7.708 0.000 8145.701
A scaling factor of 0.9541 was used for the vibrational zero-point energy (VZPE).