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Calculated Ionization Energy for for SF5 (Sulfur pentafluoride)

2009091408

HF/cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -894.1670443     -894.5390034     0.3719591     -894.0927993 0.4462041
cm-1   3841.5     3427.1     414.4      
eV -24331.523 0.476 -24331.046 -24341.644 0.425 -24341.219 10.122 0.051 10.173 -24329.502 12.142
A scaling factor of 0.908 was used for the vibrational zero-point energy (VZPE).