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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List of which calculations are completed at QCISD(T) /6-31G**

Ions
Species Name
H+ Hydrogen atom cation
H2- hydrogen diatomic anion
Be+ Beryllium atom cation
Mg+ Magnesium atom cation
B+ Boron atom cation
Al+ Aluminum atom cation
C+ Carbon atom cation
Si+ Silicon atom cation
N+ Nitrogen atom cation
AsH3+ Arsine cation
AsH3+ Arsine cation
O+ Oxygen atom cation
F+ Fluorine atom cation
Cl+ Chlorine atom cation
Ne+ Neon atom cation