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Calculated Ionization Energy for for SF5 (Sulfur pentafluoride)

2009091408

LSDA/aug-cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -893.9154683     -894.2932619     0.3777936     0.0000000 894.2932619
cm-1   3768.7     3136.8     631.9      
eV -24324.677 0.467 -24324.210 -24334.957 0.389 -24334.568 10.280 0.078 10.359 0.000 24334.957
A scaling factor of 0.9906 was used for the vibrational zero-point energy (VZPE).