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Calculated Ionization Energy for for SF5 (Sulfur pentafluoride)

2009091408

HSEh1PBE/cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -896.6035328     -896.9628543     0.3593216     0.0000000 896.9628543
cm-1   3796.1     3221.2     574.8      
eV -24397.823 0.471 -24397.352 -24407.601 0.399 -24407.201 9.778 0.071 9.849 0.000 24407.601
A scaling factor of 0.9611 was used for the vibrational zero-point energy (VZPE).