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Calculated Ionization Energy for for SF5 (Sulfur pentafluoride)

2009091408

M06-2X/3-21G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -892.1540334     -892.5100675     0.3560341     0.0000000 892.5100675
cm-1   3878.8     3435.0     443.8      
eV -24276.746 0.481 -24276.265 -24286.434 0.426 -24286.008 9.688 0.055 9.743 0.000 24286.434
A scaling factor of 0.9472 was used for the vibrational zero-point energy (VZPE).