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Calculated Ionization Energy for for SF5 (Sulfur pentafluoride)

2009091408

PBEPBEultrafine/cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -896.5332468     -896.8940875     0.3608407     0.0000000 896.8940875
cm-1   3621.3     3006.9     614.4      
eV -24395.910 0.449 -24395.461 -24405.729 0.373 -24405.356 9.819 0.076 9.895 0.000 24405.729
A scaling factor of 0.9931 was used for the vibrational zero-point energy (VZPE).