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Calculated Ionization Energy for for SF5 (Sulfur pentafluoride)

2009091408

B3LYP/6-31G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -896.5727551     -897.0221329     0.4493778     0.0000000 897.0221329
cm-1   2775.1     2322.3     452.8      
eV -24396.985 0.344 -24396.641 -24409.214 0.288 -24408.926 12.228 0.056 12.284 0.000 24409.214
A scaling factor of 0.962 was used for the vibrational zero-point energy (VZPE).