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Calculated Ionization Energy for for MgF (Magnesium monofluoride)

2009091408

B97D3/aug-cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -299.6531448     -299.9277740     0.2746292     0.0000000 299.9277740
cm-1   382.5     313.6     68.9      
eV -8153.977 0.047 -8153.929 -8161.450 0.039 -8161.411 7.473 0.009 7.482 0.000 8161.450
A scaling factor of 0.9847 was used for the vibrational zero-point energy (VZPE).