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 | -581.0540142 |
correlated core | -581.0594482 |
difference | -0.0054340 |
Energy (hartrees) | |
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frozen core | -581.0548931 |
correlated core | -581.0603376 |
difference | -0.0054445 |
Energy (hartrees) | |
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frozen core | -581.0198974 |
correlated core | -581.0255013 |
difference | -0.0056038 |