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Calculated Ionization Energy for for SF5 (Sulfur pentafluoride)

2009091408

LSDA/cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -893.9058221     -894.2794015     0.3735794     0.0000000 894.2794015
cm-1   3791.3     3182.2     609.1      
eV -24324.414 0.470 -24323.944 -24334.580 0.395 -24334.186 10.166 0.076 10.241 0.000 24334.580
A scaling factor of 0.9891 was used for the vibrational zero-point energy (VZPE).