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Calculated Ionization Energy for for SF5 (Sulfur pentafluoride)

2009091408

LSDA/6-311G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -893.7720186     -894.1661090     0.3940904     0.0000000 894.1661090
cm-1   3641.8     2994.1     647.6      
eV -24320.773 0.452 -24320.322 -24331.497 0.371 -24331.126 10.724 0.080 10.804 0.000 24331.497
A scaling factor of 0.9837 was used for the vibrational zero-point energy (VZPE).