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Calculated Ionization Energy for for SF5 (Sulfur pentafluoride)

2009091408

HF/aug-cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -894.4651711     -894.8004562     0.3352851     -894.3765925 0.4238638
cm-1   4061.0     3529.0     532.1      
eV -24339.635 0.504 -24339.132 -24348.759 0.438 -24348.321 9.124 0.066 9.190 -24337.225 11.534
A scaling factor of 0.9104 was used for the vibrational zero-point energy (VZPE).