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Calculated Ionization Energy for for SF5 (Sulfur pentafluoride)

2009091408

wB97X-D/TZVP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -896.9397259     -897.3200508     0.3803249     0.0000000 897.3200508
cm-1   3672.7     3052.6     620.2      
eV -24406.971 0.455 -24406.516 -24417.320 0.378 -24416.942 10.349 0.077 10.426 0.000 24417.320
A scaling factor of 0.955 was used for the vibrational zero-point energy (VZPE).