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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

CCSD(T)=FULL/cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -149.5627108     -149.9894109     0.4267001     0.0000000 149.9894109
cm-1   930.2     764.2     166.1      
eV -4069.808 0.115 -4069.693 -4081.419 0.095 -4081.325 11.611 0.021 11.632 0.000 4081.419
A scaling factor of 0.9632 was used for the vibrational zero-point energy (VZPE).