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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

ROMP2/6-311G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -546.7523788     -547.7752630     1.0228842     0.0000000 547.7752630
cm-1   1589.8     1446.2     143.6      
eV -14877.889 0.197 -14877.692 -14905.723 0.179 -14905.544 27.834 0.018 27.852 0.000 14905.723
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).