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 | -580.2379920 |
correlated core | -580.2588578 |
difference | -0.0208658 |
Energy (hartrees) | |
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frozen core | -580.2391654 |
correlated core | -580.2600783 |
difference | -0.0209129 |
Energy (hartrees) | |
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frozen core | -580.1908898 |
correlated core | -580.2119242 |
difference | -0.0210344 |