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Calculated Ionization Energy for for SF5 (Sulfur pentafluoride)

2009091408

B3PW91/6-311G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -896.7851211     -897.1707273     0.3856062     0.0000000 897.1707273
cm-1   3604.5     2983.3     621.1      
eV -24402.764 0.447 -24402.317 -24413.257 0.370 -24412.887 10.493 0.077 10.570 0.000 24413.257
A scaling factor of 0.9627 was used for the vibrational zero-point energy (VZPE).