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Calculated Ionization Energy for for SF5 (Sulfur pentafluoride)

2009091408

wB97X-D/6-311G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -896.8631329     -897.2454508     0.3823180     0.0000000 897.2454508
cm-1   3642.3     3017.9     624.4      
eV -24404.887 0.452 -24404.435 -24415.290 0.374 -24414.916 10.403 0.077 10.481 0.000 24415.290
A scaling factor of 0.9565 was used for the vibrational zero-point energy (VZPE).