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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 SO2 (Sulfur dioxide)

2009091E

QCISD/6-31+G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -547.2540162     -547.6945142     0.4404980     0.0000000 547.6945142
cm-1   1190.9     1404.1     -213.3      
eV -14891.539 0.148 -14891.391 -14903.526 0.174 -14903.352 11.987 -0.026 11.960 0.000 14903.526
A scaling factor of 0.9454 was used for the vibrational zero-point energy (VZPE).