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Calculated Ionization Energy for for SF5 (Sulfur pentafluoride)

2009091408

B3LYP/aug-cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -897.1573615     -897.5288759     0.3715144     -897.0907757 0.4381002
cm-1   3680.2     3047.1     633.1      
eV -24412.893 0.456 -24412.437 -24423.003 0.378 -24422.625 10.109 0.078 10.188 -24411.081 11.921
A scaling factor of 0.9675 was used for the vibrational zero-point energy (VZPE).