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Calculated Ionization Energy for for SF5 (Sulfur pentafluoride)

2009091408

CCSD/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -895.1931460     -895.5438327     0.3506867     0.0000000 895.5438327
cm-1   3736.8     3283.5     453.2      
eV -24359.444 0.463 -24358.981 -24368.987 0.407 -24368.580 9.543 0.056 9.599 0.000 24368.987
A scaling factor of 0.9443 was used for the vibrational zero-point energy (VZPE).