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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 Kr (Krypton atom)

2009091E

wB97X-D/aug-cc-pVTZ

Units Cation Neutral Difference
Hartrees -2753.3565205 -2753.8741386 0.5176180
eV -74922.641 -74936.726 14.085