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Calculated Ionization Energy for for SF5 (Sulfur pentafluoride)

2009091408

B97D3/6-311+G(3df,2p)

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -896.9305652     -897.2922416     0.3616764     0.0000000 897.2922416
cm-1   3668.4     3005.4     663.0      
eV -24406.722 0.455 -24406.267 -24416.564 0.373 -24416.191 9.842 0.082 9.924 0.000 24416.564
A scaling factor of 0.987 was used for the vibrational zero-point energy (VZPE).