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Calculated Ionization Energy for for SF5 (Sulfur pentafluoride)

2009091408

B3LYP/CEP-121G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -130.2767599     -130.7583062     0.4815463     0.0000000 130.7583062
cm-1   2584.9     2187.5     397.4      
eV -3545.011 0.320 -3544.690 -3558.114 0.271 -3557.843 13.104 0.049 13.153 0.000 3558.114
A scaling factor of 0.9745 was used for the vibrational zero-point energy (VZPE).