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Calculated Ionization Energy for for SF5 (Sulfur pentafluoride)

2009091408

QCISD/6-31+G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -895.2244813     -895.5954505     0.3709692     0.0000000 895.5954505
cm-1   3648.6     3128.4     520.3      
eV -24360.297 0.452 -24359.845 -24370.392 0.388 -24370.004 10.095 0.065 10.159 0.000 24370.392
A scaling factor of 0.9454 was used for the vibrational zero-point energy (VZPE).