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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 dioxide)

2009091E

MP2/6-31G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -546.9111871     -547.3458501     0.4346630     0.0000000 547.3458501
cm-1   1799.7     1381.6     418.1      
eV -14882.210 0.223 -14881.987 -14894.038 0.171 -14893.867 11.828 0.052 11.880 0.000 14894.038
A scaling factor of 0.9568 was used for the vibrational zero-point energy (VZPE).