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Calculated Ionization Energy for for SF5 (Sulfur pentafluoride)

2009091408

B3LYP/Def2TZVPP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -897.1969064     -897.5588984     0.3619920     0.0000000 897.5588984
cm-1   3756.5     3112.0     644.5      
eV -24413.969 0.466 -24413.504 -24423.820 0.386 -24423.434 9.850 0.080 9.930 0.000 24423.820
A scaling factor of 0.9626 was used for the vibrational zero-point energy (VZPE).