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Calculated Ionization Energy for for SF5 (Sulfur pentafluoride)

2009091408

TPSSh/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -896.8776289     -897.2372134     0.3595845     0.0000000 897.2372134
cm-1   3605.9     3091.4     514.5      
eV -24405.281 0.447 -24404.834 -24415.066 0.383 -24414.683 9.785 0.064 9.849 0.000 24415.066
A scaling factor of 0.9594 was used for the vibrational zero-point energy (VZPE).