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Calculated Ionization Energy for for MgF (Magnesium monofluoride)

2009091408

B97D3/TZVP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -299.6312667     -299.9060969     0.2748302     0.0000000 299.9060969
cm-1   361.6     296.0     65.6      
eV -8153.381 0.045 -8153.337 -8160.860 0.037 -8160.823 7.479 0.008 7.487 0.000 8160.860
A scaling factor of 0.9856 was used for the vibrational zero-point energy (VZPE).