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Calculated Ionization Energy for for SF5 (Sulfur pentafluoride)

2009091408

BLYP/6-31G(2df,p)

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -896.9174660     -897.2577637     0.3402976     0.0000000 897.2577637
cm-1   3589.9     2964.9     625.0      
eV -24406.365 0.445 -24405.920 -24415.625 0.368 -24415.258 9.260 0.077 9.337 0.000 24415.625
A scaling factor of 0.9945 was used for the vibrational zero-point energy (VZPE).