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Calculated Ionization Energy for for SF5 (Sulfur pentafluoride)

2009091408

MP2/6-31G(2df,p)

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -895.5756405     -895.9028842     0.3272437     0.0000000 895.9028842
cm-1   3822.6     3352.2     470.4      
eV -24369.853 0.474 -24369.379 -24378.757 0.416 -24378.342 8.905 0.058 8.963 0.000 24378.757
A scaling factor of 0.9445 was used for the vibrational zero-point energy (VZPE).