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Calculated Ionization Energy for for SF5 (Sulfur pentafluoride)

2009091408

M06-2X/6-31G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -896.6755593     -897.0333796     0.3578203     0.0000000 897.0333796
cm-1   3852.0     3313.1     538.9      
eV -24399.783 0.478 -24399.305 -24409.520 0.411 -24409.109 9.737 0.067 9.804 0.000 24409.520
A scaling factor of 0.9504 was used for the vibrational zero-point energy (VZPE).