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Calculated Ionization Energy for for SF5 (Sulfur pentafluoride)

2009091408

PBE1PBE/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 -896.3541489     -896.6932583     0.3391094     0.0000000 896.6932583
cm-1   3849.8     3292.9     556.9      
eV -24391.037 0.477 -24390.560 -24400.264 0.408 -24399.856 9.228 0.069 9.297 0.000 24400.264
A scaling factor of 0.957 was used for the vibrational zero-point energy (VZPE).