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Calculated Ionization Energy for for MgF (Magnesium monofluoride)

2009091408

HF/3-21G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -297.1872248     -297.4643770     0.2771522     0.0000000 297.4643770
cm-1   424.6     382.3     42.3      
eV -8086.876 0.053 -8086.823 -8094.417 0.047 -8094.370 7.542 0.005 7.547 0.000 8094.417
A scaling factor of 0.9026 was used for the vibrational zero-point energy (VZPE).