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Calculated Ionization Energy for for SF5 (Sulfur pentafluoride)

2009091408

HSEh1PBE/3-21G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -891.5419649     -891.9363732     0.3944083     0.0000000 891.9363732
cm-1   3212.5     2699.6     512.9      
eV -24260.091 0.398 -24259.692 -24270.823 0.335 -24270.488 10.732 0.064 10.796 0.000 24270.823
A scaling factor of 0.9633 was used for the vibrational zero-point energy (VZPE).