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Calculated Ionization Energy for for SF5 (Sulfur pentafluoride)

2009091408

PBEPBE/6-31G(2df,p)

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -896.3389135     -896.6769800     0.3380665     0.0000000 896.6769800
cm-1   3671.8     3081.0     590.9      
eV -24390.622 0.455 -24390.167 -24399.822 0.382 -24399.440 9.199 0.073 9.273 0.000 24399.822
A scaling factor of 0.9897 was used for the vibrational zero-point energy (VZPE).