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Calculated Ionization Energy for for SF5 (Sulfur pentafluoride)

2009091408

PBEPBE/3-21G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -891.7580439     -892.0949156     0.3368717     0.0000000 892.0949156
cm-1   3520.3     2992.7     527.7      
eV -24265.970 0.436 -24265.534 -24275.137 0.371 -24274.766 9.167 0.065 9.232 0.000 24275.137
A scaling factor of 0.9535 was used for the vibrational zero-point energy (VZPE).