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Calculated Ionization Energy for for SF5 (Sulfur pentafluoride)

2009091408

wB97X-D/6-31+G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -896.7445426     -897.1236954     0.3791529     0.0000000 897.1236954
cm-1   3658.1     3060.4     597.7      
eV -24401.660 0.454 -24401.206 -24411.977 0.379 -24411.598 10.317 0.074 10.391 0.000 24411.977
A scaling factor of 0.9523 was used for the vibrational zero-point energy (VZPE).