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Calculated Ionization Energy for for SF5 (Sulfur pentafluoride)

2009091408

HSEh1PBE/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 -896.6124802     -896.9749744     0.3624942     0.0000000 896.9749744
cm-1   3776.8     3182.8     594.1      
eV -24398.066 0.468 -24397.598 -24407.930 0.395 -24407.536 9.864 0.074 9.938 0.000 24407.930
A scaling factor of 0.9618 was used for the vibrational zero-point energy (VZPE).