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Calculated Ionization Energy for for SF5 (Sulfur pentafluoride)

2009091408

CCSD(T)/cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -895.9443500     -896.2915078     0.3471577     -895.8745186 0.4169891
cm-1   3910.7     3377.2     533.5      
eV -24379.886 0.485 -24379.401 -24389.332 0.419 -24388.914 9.447 0.066 9.513 -24377.985 11.347
A scaling factor of 0.9748 was used for the vibrational zero-point energy (VZPE).