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Calculated Ionization Energy for for SF5 (Sulfur pentafluoride)

2009091408

HSEh1PBE/TZVP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -896.5404429     -896.9237464     0.3833034     0.0000000 896.9237464
cm-1   3669.6     3068.5     601.1      
eV -24396.106 0.455 -24395.651 -24406.536 0.380 -24406.156 10.430 0.075 10.505 0.000 24406.536
A scaling factor of 0.9601 was used for the vibrational zero-point energy (VZPE).