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 | -40.2535744 |
correlated core | -40.2549728 |
difference | -0.0013984 |
Energy (hartrees) | |
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frozen core | -40.2686567 |
correlated core | -40.2700814 |
difference | -0.0014248 |