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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

B1B95/6-31+G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -548.1412225     -548.5901200     0.4488975     0.0000000 548.5901200
cm-1   1320.3     1467.1     -146.7      
eV -14915.681 0.164 -14915.518 -14927.896 0.182 -14927.714 12.215 -0.018 12.197 0.000 14927.896
A scaling factor of 0.9566 was used for the vibrational zero-point energy (VZPE).