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Calculated Ionization Energy for for SF5 (Sulfur pentafluoride)

2009091408

MP2/CEP-121G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -129.7651552     -130.1343242     0.3691690     0.0000000 130.1343242
cm-1   3589.6     3146.8     442.7      
eV -3531.089 0.445 -3530.644 -3541.135 0.390 -3540.745 10.046 0.055 10.100 0.000 3541.135
A scaling factor of 0.9528 was used for the vibrational zero-point energy (VZPE).