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Calculated Ionization Energy for for SF5 (Sulfur pentafluoride)

2009091408

QCISD/TZVP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -895.5606163     -895.9287775     0.3681612     0.0000000 895.9287775
cm-1   3738.7     3219.4     519.3      
eV -24369.444 0.464 -24368.980 -24379.462 0.399 -24379.063 10.018 0.064 10.083 0.000 24379.462
A scaling factor of 0.9553 was used for the vibrational zero-point energy (VZPE).