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Calculated Ionization Energy for for SF5 (Sulfur pentafluoride)

2009091408

mPW1PW91/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -896.7718686     -897.1334689     0.3616003     0.0000000 897.1334689
cm-1   3702.0     3187.3     514.7      
eV -24402.404 0.459 -24401.945 -24412.243 0.395 -24411.848 9.840 0.064 9.903 0.000 24412.243
A scaling factor of 0.9483 was used for the vibrational zero-point energy (VZPE).