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Calculated Ionization Energy for for SF5 (Sulfur pentafluoride)

2009091408

HF/6-31G(2df,p)

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -894.2616802     -894.5841491     0.3224689     0.0000000 894.5841491
cm-1   4076.7     3554.7     522.0      
eV -24334.098 0.505 -24333.592 -24342.873 0.441 -24342.432 8.775 0.065 8.840 0.000 24342.873
A scaling factor of 0.9055 was used for the vibrational zero-point energy (VZPE).