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Calculated Ionization Energy for for SF5 (Sulfur pentafluoride)

2009091408

HF/Def2TZVPP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -894.5038308     -894.8335225     0.3296917     0.0000000 894.8335225
cm-1   4107.0     3576.0     531.0      
eV -24340.687 0.509 -24340.178 -24349.658 0.443 -24349.215 8.971 0.066 9.037 0.000 24349.658
A scaling factor of 0.9064 was used for the vibrational zero-point energy (VZPE).