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Calculated Ionization Energy for for SF5 (Sulfur pentafluoride)

2009091408

MP2=FULL/cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -896.0071321     -896.3509597     0.3438275     0.0000000 896.3509597
cm-1   3832.7     3347.0     485.7      
eV -24381.594 0.475 -24381.119 -24390.950 0.415 -24390.535 9.356 0.060 9.416 0.000 24390.950
A scaling factor of 0.9494 was used for the vibrational zero-point energy (VZPE).