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Calculated Ionization Energy for for SF5 (Sulfur pentafluoride)

2009091408

BLYP/6-31G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -896.5850668     -897.0183433     0.4332765     0.0000000 897.0183433
cm-1   2636.4     2157.6     478.8      
eV -24397.320 0.327 -24396.994 -24409.110 0.268 -24408.843 11.790 0.059 11.849 0.000 24409.110
A scaling factor of 0.9924 was used for the vibrational zero-point energy (VZPE).