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Calculated Ionization Energy for for SF5 (Sulfur pentafluoride)

2009091408

BLYP/3-21G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -892.3311083     -892.6673026     0.3361942     0.0000000 892.6673026
cm-1   3548.1     2977.7     570.4      
eV -24281.564 0.440 -24281.124 -24290.713 0.369 -24290.343 9.148 0.071 9.219 0.000 24290.713
A scaling factor of 0.9935 was used for the vibrational zero-point energy (VZPE).