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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

TPSSh/cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -623.4685869     -623.9249971     0.4564102     0.0000000 623.9249971
cm-1   1856.4     2542.7     -686.3      
eV -16965.443 0.230 -16965.213 -16977.863 0.315 -16977.547 12.420 -0.085 12.334 0.000 16977.863
A scaling factor of 0.9683 was used for the vibrational zero-point energy (VZPE).