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 | -100.2695375 |
correlated core | -100.2724141 |
difference | -0.0028766 |
Energy (hartrees) | |
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frozen core | -100.2752443 |
correlated core | -100.2779272 |
difference | -0.0026828 |
Energy (hartrees) | |
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frozen core | -100.2706275 |
correlated core | -100.2733826 |
difference | -0.0027551 |