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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
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| You are here: Calculated > Energy > Correlation > Full vs Frozen core energies | |
| Energy (hartrees) | |
|---|---|
| frozen core | -76.7689829 |
| correlated core | -76.8138602 |
| difference | -0.0448773 |
| Energy (hartrees) | |
|---|---|
| frozen core | -76.6540821 |
| correlated core | -76.6973004 |
| difference | -0.0432183 |