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return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calculated Ionization Energy for for SO3 (Sulfur trioxide)

2009091E

MP2=FULL/3-21G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -619.0241683     -619.4522779     0.4281096     0.0000000 619.4522779
cm-1   2930.1     2496.6     433.5      
eV -16844.504 0.363 -16844.141 -16856.154 0.310 -16855.844 11.649 0.054 11.703 0.000 16856.154
A scaling factor of 0.948 was used for the vibrational zero-point energy (VZPE).