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Calculated Ionization Energy for for SF5 (Sulfur pentafluoride)

2009091408

MP3/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -895.1733287     -895.5245117     0.3511830     0.0000000 895.5245117
cm-1   3755.6     3323.8     431.8      
eV -24358.905 0.466 -24358.439 -24368.461 0.412 -24368.049 9.556 0.054 9.610 0.000 24368.461
A scaling factor of 0.9386 was used for the vibrational zero-point energy (VZPE).