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Calculated Ionization Energy for for SF5 (Sulfur pentafluoride)

2009091408

MP4/TZVP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -895.6033374     -895.9690664     0.3657290     0.0000000 895.9690664
cm-1   3634.1     3137.9     496.2      
eV -24370.606 0.451 -24370.156 -24380.558 0.389 -24380.169 9.952 0.062 10.014 0.000 24380.558
A scaling factor of 0.9629 was used for the vibrational zero-point energy (VZPE).