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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 O (Oxygen atom)

2009091E

CCSD/CEP-31G

Units Cation Neutral Difference
Hartrees -15.1934186 -15.6615908 0.4681722
eV -413.434 -426.174 12.740