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Calculated Ionization Energy for for SF5 (Sulfur pentafluoride)

2009091408

mPW1PW91/6-31G(2df,p)

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -896.8511354     -897.1927950     0.3416596     0.0000000 897.1927950
cm-1   3836.0     3276.9     559.1      
eV -24404.561 0.476 -24404.085 -24413.858 0.406 -24413.451 9.297 0.069 9.366 0.000 24413.858
A scaling factor of 0.9547 was used for the vibrational zero-point energy (VZPE).