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Calculated Ionization Energy for for SF5 (Sulfur pentafluoride)

2009091408

QCISD/cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -895.8997933     -896.2471012     0.3473079     0.0000000 896.2471012
cm-1   3905.9     3382.4     523.5      
eV -24378.673 0.484 -24378.189 -24388.124 0.419 -24387.705 9.451 0.065 9.516 0.000 24388.124
A scaling factor of 0.9555 was used for the vibrational zero-point energy (VZPE).