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Calculated Ionization Energy for for SF5 (Sulfur pentafluoride)

2009091408

M06-2X/6-311G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -896.8193947     -897.2009940     0.3815993     0.0000000 897.2009940
cm-1   3952.9     3319.9     632.9      
eV -24403.697 0.490 -24403.207 -24414.081 0.412 -24413.669 10.384 0.078 10.462 0.000 24414.081
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).