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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   3732.2     3212.2     520.0      
eV -24403.802 0.463 -24403.339 -24413.452 0.398 -24413.053 9.650 0.064 9.714 0.000 24413.452
A scaling factor of 0.9493 was used for the vibrational zero-point energy (VZPE).