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 | -1590.5070923 |
correlated core | -1590.5493749 |
difference | -0.0422826 |
Energy (hartrees) | |
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frozen core | -1590.5256976 |
correlated core | -1590.5681090 |
difference | -0.0424114 |
Energy (hartrees) | |
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frozen core | -1590.5199789 |
correlated core | -1590.5624908 |
difference | -0.0425119 |