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Calculated Ionization Energy for for SF5 (Sulfur pentafluoride)

2009091408

CISD/6-31G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -894.3962786     -894.8326630     0.4363844     0.0000000 894.8326630
cm-1   2972.5     3129.6     -157.1      
eV -24337.760 0.369 -24337.392 -24349.635 0.388 -24349.247 11.875 -0.019 11.855 0.000 24349.635
A scaling factor of 0.9378 was used for the vibrational zero-point energy (VZPE).