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Calculated Ionization Energy for for SF5 (Sulfur pentafluoride)

2009091408

QCISD(T)/cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -895.9467548     -896.2938814     0.3471267     0.0000000 896.2938814
cm-1   3792.2     3273.1     519.1      
eV -24379.951 0.470 -24379.481 -24389.397 0.406 -24388.991 9.446 0.064 9.510 0.000 24389.397
A scaling factor of 0.9486 was used for the vibrational zero-point energy (VZPE).