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Calculated Ionization Energy for for SF5 (Sulfur pentafluoride)

2009091408

MP4=FULL/cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -896.0628309     -896.4071628     0.3443319     0.0000000 896.4071628
cm-1   3813.4     3306.5     506.9      
eV -24383.110 0.473 -24382.637 -24392.479 0.410 -24392.069 9.370 0.063 9.433 0.000 24392.479
A scaling factor of 0.9629 was used for the vibrational zero-point energy (VZPE).