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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) | |
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frozen core | -579.1077736 |
correlated core | -579.1238625 |
difference | -0.0160889 |
Energy (hartrees) | |
---|---|
frozen core | -579.1446802 |
correlated core | -579.1597910 |
difference | -0.0151108 |
Energy (hartrees) | |
---|---|
frozen core | -579.1704260 |
correlated core | -579.1860777 |
difference | -0.0156517 |
Energy (hartrees) | |
---|---|
frozen core | -579.1551192 |
correlated core | -579.1706698 |
difference | -0.0155506 |