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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 -891.8473233     -892.1968915     0.3495682     0.0000000 892.1968915
cm-1   3809.2     3344.6     464.6      
eV -24268.400 0.472 -24267.928 -24277.912 0.415 -24277.497 9.512 0.058 9.570 0.000 24277.912
A scaling factor of 0.9599 was used for the vibrational zero-point energy (VZPE).