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Calculated Ionization Energy for for SF5 (Sulfur pentafluoride)

2009091408

HSEh1PBE/6-31G(2df,p)

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -896.4141592     -896.7540034     0.3398442     0.0000000 896.7540034
cm-1   3839.8     3277.5     562.3      
eV -24392.670 0.476 -24392.194 -24401.917 0.406 -24401.511 9.248 0.070 9.317 0.000 24401.917
A scaling factor of 0.9577 was used for the vibrational zero-point energy (VZPE).