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Calculated Ionization Energy for for MgF (Magnesium monofluoride)

2009091408

LSDA/STO-3G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -294.5726324     -294.6869178     0.1142854     0.0000000 294.6869178
cm-1   438.9     406.6     32.3      
eV -8015.729 0.054 -8015.675 -8018.839 0.050 -8018.788 3.110 0.004 3.114 0.000 8018.839
A scaling factor of 0.8955 was used for the vibrational zero-point energy (VZPE).