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Calculated Ionization Energy for for SF5 (Sulfur pentafluoride)

2009091408

CID/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -895.0208780     -895.3709761     0.3500981     0.0000000 895.3709761
cm-1   3859.7     3404.4     455.3      
eV -24354.757 0.479 -24354.278 -24364.283 0.422 -24363.861 9.527 0.056 9.583 0.000 24364.283
A scaling factor of 0.9237 was used for the vibrational zero-point energy (VZPE).