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Calculated Ionization Energy for for SF5 (Sulfur pentafluoride)

2009091408

CCD/6-31G(2df,p)

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -895.5723312     -895.9039128     0.3315816     0.0000000 895.9039128
cm-1   3937.8     3440.0     497.8      
eV -24369.762 0.488 -24369.274 -24378.785 0.427 -24378.359 9.023 0.062 9.085 0.000 24378.785
A scaling factor of 0.9472 was used for the vibrational zero-point energy (VZPE).