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Calculated Ionization Energy for for SF5 (Sulfur pentafluoride)

2009091408

CCSD=FULL/TZVP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -895.6716106     -896.0398461     0.3682355     0.0000000 896.0398461
cm-1   3739.4     3231.6     507.8      
eV -24372.464 0.464 -24372.000 -24382.484 0.401 -24382.084 10.020 0.063 10.083 0.000 24382.484
A scaling factor of 0.9475 was used for the vibrational zero-point energy (VZPE).