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Calculated Ionization Energy for for SF5 (Sulfur pentafluoride)

2009091408

PBEPBE/6-31G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -895.9865133     -896.4214246     0.4349112     0.0000000 896.4214246
cm-1   2714.0     2242.7     471.3      
eV -24381.033 0.336 -24380.696 -24392.867 0.278 -24392.589 11.835 0.058 11.893 0.000 24392.867
A scaling factor of 0.9862 was used for the vibrational zero-point energy (VZPE).