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Calculated Ionization Energy for for SF5 (Sulfur pentafluoride)

2009091408

MP2=FULL/6-31G(2df,p)

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -895.6316075     -895.9570557     0.3254482     0.0000000 895.9570557
cm-1   3821.5     3351.9     469.6      
eV -24371.375 0.474 -24370.902 -24380.231 0.416 -24379.816 8.856 0.058 8.914 0.000 24380.231
A scaling factor of 0.9399 was used for the vibrational zero-point energy (VZPE).