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 | -581.0013444 |
correlated core | -581.0078779 |
difference | -0.0065334 |
Energy (hartrees) | |
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frozen core | -581.0028654 |
correlated core | -581.0094104 |
difference | -0.0065449 |
Energy (hartrees) | |
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frozen core | -580.9602398 |
correlated core | -580.9668097 |
difference | -0.0065699 |