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Calculated Ionization Energy for for MgF (Magnesium monofluoride)

2009091408

MP2/6-311G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -299.0668344     -299.3486517     0.2818173     0.0000000 299.3486517
cm-1   385.6     343.2     42.3      
eV -8138.022 0.048 -8137.975 -8145.691 0.043 -8145.649 7.669 0.005 7.674 0.000 8145.691
A scaling factor of 0.9503 was used for the vibrational zero-point energy (VZPE).