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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 O2-- (dioxygen dianion)

2009091E

HF/6-311G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -149.2101346     -149.6599828     0.4498482     0.0000000 149.6599828
cm-1   1152.0     908.3     243.7      
eV -4060.214 0.143 -4060.071 -4072.455 0.113 -4072.343 12.241 0.030 12.271 0.000 4072.455
A scaling factor of 0.9085 was used for the vibrational zero-point energy (VZPE).