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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 (Sulfur trioxide anion)

2009091E

B3LYP/Def2TZVPP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -623.4817976     -623.9498835     0.4680859     0.0000000 623.9498835
cm-1   1898.2     2606.7     -708.5      
eV -16965.803 0.235 -16965.567 -16978.540 0.323 -16978.217 12.737 -0.088 12.649 0.000 16978.540
A scaling factor of 0.9626 was used for the vibrational zero-point energy (VZPE).