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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     0.3489090     0.0000000 894.5219998
cm-1   3926.8     3451.8     475.0      
eV -24331.687 0.487 -24331.200 -24341.182 0.428 -24340.754 9.494 0.059 9.553 0.000 24341.182
A scaling factor of 0.9026 was used for the vibrational zero-point energy (VZPE).