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Calculated Ionization Energy for for SF5 (Sulfur pentafluoride)

2009091408

wB97X-D/cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -897.0023897     -897.3587116     0.3563219     0.0000000 897.3587116
cm-1   3786.5     3198.2     588.3      
eV -24408.676 0.469 -24408.207 -24418.372 0.397 -24417.976 9.696 0.073 9.769 0.000 24418.372
A scaling factor of 0.956 was used for the vibrational zero-point energy (VZPE).