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Calculated Ionization Energy for for SF5 (Sulfur pentafluoride)

2009091408

HF/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -894.1730908     -894.5219998     0.3489089     -894.0875613 0.4344385
cm-1   3908.9     3436.1     472.8      
eV -24331.687 0.485 -24331.203 -24341.182 0.426 -24340.755 9.494 0.059 9.553 -24329.360 11.822
A scaling factor of 0.8985 was used for the vibrational zero-point energy (VZPE).