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Calculated Ionization Energy for for SF5 (Sulfur pentafluoride)

2009091408

B1B95/6-31G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -896.8232636     -897.1778818     0.3546182     0.0000000 897.1778818
cm-1   3753.8     3230.8     523.0      
eV -24403.802 0.465 -24403.337 -24413.452 0.401 -24413.051 9.650 0.065 9.714 0.000 24413.452
A scaling factor of 0.9548 was used for the vibrational zero-point energy (VZPE).