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 | -578.9915633 |
correlated core | -579.0130457 |
difference | -0.0214824 |
Energy (hartrees) | |
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frozen core | -579.0243725 |
correlated core | -579.0459546 |
difference | -0.0215820 |
Energy (hartrees) | |
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frozen core | -579.0436795 |
correlated core | -579.0655003 |
difference | -0.0218208 |
Energy (hartrees) | |
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frozen core | -579.0314953 |
correlated core | -579.0532706 |
difference | -0.0217753 |