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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 | -581.0532821 |
correlated core | -581.0585314 |
difference | -0.0052493 |
Energy (hartrees) | |
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frozen core | -581.0541695 |
correlated core | -581.0594121 |
difference | -0.0052426 |
Energy (hartrees) | |
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frozen core | -581.0191249 |
correlated core | -581.0245041 |
difference | -0.0053792 |