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Calculated Ionization Energy for for SF5 (Sulfur pentafluoride)

2009091408

B3PW91/6-31G(2df,p)

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -896.7306629     -897.0732661     0.3426032     0.0000000 897.0732661
cm-1   3804.1     3229.4     574.6      
eV -24401.282 0.472 -24400.811 -24410.605 0.400 -24410.205 9.323 0.071 9.394 0.000 24410.605
A scaling factor of 0.9614 was used for the vibrational zero-point energy (VZPE).