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Calculated Ionization Energy for for SF5 (Sulfur pentafluoride)

2009091408

HF/CEP-121G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -128.7260247     -129.0871506     0.3611259     0.0000000 129.0871506
cm-1   3878.6     3370.5     508.0      
eV -3502.813 0.481 -3502.332 -3512.640 0.418 -3512.222 9.827 0.063 9.890 0.000 3512.640
A scaling factor of 0.9034 was used for the vibrational zero-point energy (VZPE).