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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

CCD/6-311G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -547.3151223     -547.7568893     0.4417671     0.0000000 547.7568893
cm-1   1809.9     1519.8     290.1      
eV -14893.202 0.224 -14892.977 -14905.223 0.188 -14905.035 12.021 0.036 12.057 0.000 14905.223
A scaling factor of 0.9551 was used for the vibrational zero-point energy (VZPE).