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 | -1592.0708705 |
correlated core | -1592.0838829 |
difference | -0.0130123 |
Energy (hartrees) | |
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frozen core | -1592.1175693 |
correlated core | -1592.1307610 |
difference | -0.0131917 |
Energy (hartrees) | |
---|---|
frozen core | -1592.1175692 |
correlated core | -1592.1307610 |
difference | -0.0131918 |