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Calculated Ionization Energy for for SF5 (Sulfur pentafluoride)

2009091408

CCSD(T)/aug-cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -895.4736337     -895.8509954     0.3773618     0.0000000 895.8509954
cm-1   3578.8     3077.2     501.5      
eV -24367.077 0.444 -24366.633 -24377.345 0.382 -24376.964 10.269 0.062 10.331 0.000 24377.345
A scaling factor of 0.9625 was used for the vibrational zero-point energy (VZPE).