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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 | -579.1609629 |
correlated core | -579.2523769 |
difference | -0.0914141 |
Energy (hartrees) | |
---|---|
frozen core | -579.1924592 |
correlated core | -579.2811164 |
difference | -0.0886572 |
Energy (hartrees) | |
---|---|
frozen core | -579.2253873 |
correlated core | -579.3143231 |
difference | -0.0889358 |
Energy (hartrees) | |
---|---|
frozen core | -579.2071455 |
correlated core | -579.2966687 |
difference | -0.0895232 |