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Calculated Ionization Energy for for SF5 (Sulfur pentafluoride)

2009091408

BLYP/6-31+G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -896.8672598     -897.2557897     0.3885299     0.0000000 897.2557897
cm-1   3371.4     2712.9     658.5      
eV -24404.999 0.418 -24404.581 -24415.572 0.336 -24415.235 10.572 0.082 10.654 0.000 24415.572
A scaling factor of 0.9947 was used for the vibrational zero-point energy (VZPE).