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Calculated Ionization Energy for for SF5 (Sulfur pentafluoride)

2009091408

PBE1PBE/aug-cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -896.5521923     -896.9133848     0.3611926     0.0000000 896.9133848
cm-1   3793.4     3203.6     589.8      
eV -24396.426 0.470 -24395.956 -24406.254 0.397 -24405.857 9.829 0.073 9.902 0.000 24406.254
A scaling factor of 0.9615 was used for the vibrational zero-point energy (VZPE).