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Calculated Ionization Energy for for MgF (Magnesium monofluoride)

2009091408

B97D3/6-311G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -299.6308488     -299.9074825     0.2766337     0.0000000 299.9074825
cm-1   377.3     323.9     53.4      
eV -8153.370 0.047 -8153.323 -8160.898 0.040 -8160.857 7.528 0.007 7.534 0.000 8160.898
A scaling factor of 0.9857 was used for the vibrational zero-point energy (VZPE).