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Calculated Ionization Energy for for SF5 (Sulfur pentafluoride)

2009091408

MP2=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 -895.2229393     -895.5676499     0.3447106     0.0000000 895.5676499
cm-1   3717.4     3311.5     405.9      
eV -24360.255 0.461 -24359.794 -24369.635 0.411 -24369.225 9.380 0.050 9.430 0.000 24369.635
A scaling factor of 0.9422 was used for the vibrational zero-point energy (VZPE).