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Calculated Ionization Energy for for SF5 (Sulfur pentafluoride)

2009091408

MP3=FULL/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -895.1994048     -895.5494274     0.3500225     0.0000000 895.5494274
cm-1   3777.4     3341.3     436.1      
eV -24359.615 0.468 -24359.146 -24369.139 0.414 -24368.725 9.525 0.054 9.579 0.000 24369.139
A scaling factor of 0.9383 was used for the vibrational zero-point energy (VZPE).