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Calculated Ionization Energy for for SF5 (Sulfur pentafluoride)

2009091408

PBEPBE/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 -896.2854470     -896.6672788     0.3818318     0.0000000 896.6672788
cm-1   3482.1     2851.3     630.8      
eV -24389.167 0.432 -24388.736 -24399.558 0.354 -24399.204 10.390 0.078 10.468 0.000 24399.558
A scaling factor of 0.9886 was used for the vibrational zero-point energy (VZPE).