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Calculated Ionization Energy for for SF5 (Sulfur pentafluoride)

2009091408

wB97X-D/aug-cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -897.0122733     -897.3704124     0.3581391     0.0000000 897.3704124
cm-1   3771.4     3162.9     608.5      
eV -24408.945 0.468 -24408.478 -24418.691 0.392 -24418.299 9.745 0.075 9.821 0.000 24418.691
A scaling factor of 0.9566 was used for the vibrational zero-point energy (VZPE).