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Calculated Ionization Energy for for SF5 (Sulfur pentafluoride)

2009091408

CCSD(T)/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -895.2203478     -895.5688422     0.3484943     -895.1530320 0.4158102
cm-1   3732.9     3273.9     459.0      
eV -24360.185 0.463 -24359.722 -24369.668 0.406 -24369.262 9.483 0.057 9.540 -24358.353 11.315
A scaling factor of 0.9621 was used for the vibrational zero-point energy (VZPE).