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Calculated Ionization Energy for for SF5 (Sulfur pentafluoride)

2009091408

CCD/6-311G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -895.4525189     -895.8174370     0.3649181     0.0000000 895.8174370
cm-1   3782.5     3267.8     514.7      
eV -24366.502 0.469 -24366.033 -24376.432 0.405 -24376.027 9.930 0.064 9.994 0.000 24376.432
A scaling factor of 0.9551 was used for the vibrational zero-point energy (VZPE).