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Calculated Ionization Energy for for SF5 (Sulfur pentafluoride)

2009091408

B3LYPultrafine/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -896.8748391     -897.2390936     0.3642545     0.0000000 897.2390936
cm-1   3622.0     3079.8     542.1      
eV -24405.206 0.449 -24404.756 -24415.117 0.382 -24414.736 9.912 0.067 9.979 0.000 24415.117
A scaling factor of 0.958 was used for the vibrational zero-point energy (VZPE).