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Calculated Ionization Energy for for SF5 (Sulfur pentafluoride)

2009091408

B3LYP/STO-3G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -885.1522901     -885.3847585     0.2324683     0.0000000 885.3847585
cm-1   2516.7     2394.2     122.5      
eV -24086.219 0.312 -24085.907 -24092.545 0.297 -24092.248 6.326 0.015 6.341 0.000 24092.545
A scaling factor of 0.8924 was used for the vibrational zero-point energy (VZPE).