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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

B3PW91/6-31+G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -548.0373234     -548.4882484     0.4509250     0.0000000 548.4882484
cm-1   1300.6     1439.5     -138.9      
eV -14912.854 0.161 -14912.693 -14925.124 0.178 -14924.946 12.270 -0.017 12.253 0.000 14925.124
A scaling factor of 0.9601 was used for the vibrational zero-point energy (VZPE).