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Calculated Ionization Energy for for SF5 (Sulfur pentafluoride)

2009091408

M06-2X/aug-cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -896.9748632     -897.3377988     0.3629355     0.0000000 897.3377988
cm-1   3877.1     3290.2     586.9      
eV -24407.927 0.481 -24407.447 -24417.803 0.408 -24417.395 9.876 0.073 9.949 0.000 24417.803
A scaling factor of 0.9557 was used for the vibrational zero-point energy (VZPE).