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Calculated Ionization Energy for for SF5 (Sulfur pentafluoride)

2009091408

QCISD/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 -895.5884770     -895.9198969     0.3314199     0.0000000 895.9198969
cm-1   3881.0     3372.0     509.0      
eV -24370.202 0.481 -24369.721 -24379.220 0.418 -24378.802 9.018 0.063 9.082 0.000 24379.220
A scaling factor of 0.9474 was used for the vibrational zero-point energy (VZPE).