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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

wB97X-D/6-311G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -548.1311964     -548.5836030     0.4524065     0.0000000 548.5836030
cm-1   1346.2     1500.8     -154.6      
eV -14915.408 0.167 -14915.241 -14927.719 0.186 -14927.533 12.311 -0.019 12.291 0.000 14927.719
A scaling factor of 0.9565 was used for the vibrational zero-point energy (VZPE).