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Calculated Ionization Energy for for SF5 (Sulfur pentafluoride)

2009091408

mPW1PW91/cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -896.7863532     -897.1680540     0.3817008     0.0000000 897.1680540
cm-1   3620.3     3163.6     456.7      
eV -24402.798 0.449 -24402.349 -24413.184 0.392 -24412.792 10.387 0.057 10.443 0.000 24413.184
A scaling factor of 0.9583 was used for the vibrational zero-point energy (VZPE).