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Calculated Ionization Energy for for SF5 (Sulfur pentafluoride)

2009091408

B3LYP/CEP-31G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -130.2562640     -130.7401857     0.4839217     0.0000000 130.7401857
cm-1   2540.8     2198.0     342.7      
eV -3544.453 0.315 -3544.138 -3557.621 0.273 -3557.349 13.168 0.042 13.211 0.000 3557.621
A scaling factor of 0.9684 was used for the vibrational zero-point energy (VZPE).