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Calculated Ionization Energy for for SF5 (Sulfur pentafluoride)

2009091408

TPSSh/6-31G(2df,p)

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -896.9531998     -897.2949275     0.3417278     0.0000000 897.2949275
cm-1   3728.0     3181.9     546.1      
eV -24407.338 0.462 -24406.876 -24416.637 0.395 -24416.242 9.299 0.068 9.367 0.000 24416.637
A scaling factor of 0.965 was used for the vibrational zero-point energy (VZPE).