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Calculated Ionization Energy for for SF5 (Sulfur pentafluoride)

2009091408

HSEh1PBE/STO-3G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -884.7187745     -884.9512481     0.2324735     0.0000000 884.9512481
cm-1   2577.9     2442.9     134.9      
eV -24074.422 0.320 -24074.103 -24080.748 0.303 -24080.445 6.326 0.017 6.343 0.000 24080.748
A scaling factor of 0.8831 was used for the vibrational zero-point energy (VZPE).