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Calculated Ionization Energy for for SF5 (Sulfur pentafluoride)

2009091408

HSEh1PBE/aug-cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -896.4124964     -896.7969137     0.3844174     0.0000000 896.7969137
cm-1   3625.0     3069.5     555.4      
eV -24392.625 0.449 -24392.175 -24403.085 0.381 -24402.704 10.461 0.069 10.529 0.000 24403.085
A scaling factor of 0.9622 was used for the vibrational zero-point energy (VZPE).