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Calculated Ionization Energy for for SF5 (Sulfur pentafluoride)

2009091408

HSEh1PBE/6-311G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -896.4650948     -896.8475554     0.3824606     0.0000000 896.8475554
cm-1   3649.6     3042.1     607.5      
eV -24394.056 0.452 -24393.603 -24404.463 0.377 -24404.086 10.407 0.075 10.483 0.000 24404.463
A scaling factor of 0.9604 was used for the vibrational zero-point energy (VZPE).