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Calculated Ionization Energy for for SF5 (Sulfur pentafluoride)

2009091408

CISD/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -895.0259117     -895.3756690     0.3497573     0.0000000 895.3756690
cm-1   3861.2     3402.1     459.2      
eV -24354.894 0.479 -24354.415 -24364.411 0.422 -24363.989 9.517 0.057 9.574 0.000 24364.411
A scaling factor of 0.9258 was used for the vibrational zero-point energy (VZPE).