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Calculated Ionization Energy for for MgF (Magnesium monofluoride)

2009091408

PBEPBE/Def2TZVPP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -299.4907358     -299.7839295     0.2931937     0.0000000 299.7839295
cm-1   385.8     332.0     53.8      
eV -8149.557 0.048 -8149.510 -8157.536 0.041 -8157.494 7.978 0.007 7.985 0.000 8157.536
A scaling factor of 0.9879 was used for the vibrational zero-point energy (VZPE).