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Calculated Ionization Energy for for SF5 (Sulfur pentafluoride)

2009091408

HF/TZVP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -894.3745327     -894.7345238     0.3599911     0.0000000 894.7345238
cm-1   3969.9     3470.4     499.5      
eV -24337.169 0.492 -24336.677 -24346.965 0.430 -24346.534 9.796 0.062 9.858 0.000 24346.965
A scaling factor of 0.9086 was used for the vibrational zero-point energy (VZPE).