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Calculated Ionization Energy for for SF5 (Sulfur pentafluoride)

2009091408

BLYP/6-311G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -897.0018098     -897.3881454     0.3863356     0.0000000 897.3881454
cm-1   3344.5     2683.9     660.6      
eV -24408.661 0.415 -24408.246 -24419.173 0.333 -24418.841 10.513 0.082 10.595 0.000 24419.173
A scaling factor of 0.9975 was used for the vibrational zero-point energy (VZPE).