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Calculated Ionization Energy for for SF5 (Sulfur pentafluoride)

2009091408

MP2=FULL/TZVP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -895.6768914     -896.0425963     0.3657049     0.0000000 896.0425963
cm-1   3699.8     3235.7     464.0      
eV -24372.608 0.459 -24372.149 -24382.559 0.401 -24382.158 9.951 0.058 10.009 0.000 24382.559
A scaling factor of 0.9527 was used for the vibrational zero-point energy (VZPE).