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Calculated Ionization Energy for for SF5 (Sulfur pentafluoride)

2009091408

PBEPBE/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 -896.5424633     -896.9090423     0.3665790     0.0000000 896.9090423
cm-1   3594.2     2961.3     632.9      
eV -24396.161 0.446 -24395.715 -24406.136 0.367 -24405.769 9.975 0.078 10.054 0.000 24406.136
A scaling factor of 0.9935 was used for the vibrational zero-point energy (VZPE).