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 | -1590.9923570 |
correlated core | -1591.2286841 |
difference | -0.2363271 |
Energy (hartrees) | |
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frozen core | -1591.0158246 |
correlated core | -1591.2521679 |
difference | -0.2363433 |
Energy (hartrees) | |
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frozen core | -1591.0128759 |
correlated core | -1591.2490646 |
difference | -0.2361887 |