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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 S+ (Sulfur atom cation)

2009091E

wB97X-D/6-31G**

Units Cation Neutral Difference
Hartrees -397.6980841 -398.0810624 0.3829783
eV -10821.915 -10832.337 10.421