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Calculated Ionization Energy for for SF5 (Sulfur pentafluoride)

2009091408

B3LYP/3-21G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -892.0836698     -892.4779320     0.3942622     0.0000000 892.4779320
cm-1   3105.5     2578.5     527.0      
eV -24274.831 0.385 -24274.446 -24285.560 0.320 -24285.240 10.728 0.065 10.794 0.000 24285.560
A scaling factor of 0.9649 was used for the vibrational zero-point energy (VZPE).