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 | -580.2850366 |
correlated core | -580.3056043 |
difference | -0.0205677 |
Energy (hartrees) | |
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frozen core | -580.2878312 |
correlated core | -580.3083806 |
difference | -0.0205494 |
Energy (hartrees) | |
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frozen core | -580.2402323 |
correlated core | -580.2608342 |
difference | -0.0206019 |