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Calculated Ionization Energy for for SF5 (Sulfur pentafluoride)

2009091408

PBEPBE/cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -896.5332393     -896.8942507     0.3610114     0.0000000 896.8942507
cm-1   3619.4     3013.9     605.5      
eV -24395.910 0.449 -24395.461 -24405.734 0.374 -24405.360 9.824 0.075 9.899 0.000 24405.734
A scaling factor of 0.9931 was used for the vibrational zero-point energy (VZPE).