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Calculated Ionization Energy for for SF5 (Sulfur pentafluoride)

2009091408

B3LYP/6-31+G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -896.8919674     -897.2810916     0.3891242     0.0000000 897.2810916
cm-1   3562.7     2945.9     616.8      
eV -24405.672 0.442 -24405.230 -24416.260 0.365 -24415.895 10.589 0.076 10.665 0.000 24416.260
A scaling factor of 0.9642 was used for the vibrational zero-point energy (VZPE).