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 | -100.0844497 |
correlated core | -100.0891815 |
difference | -0.0047318 |
Energy (hartrees) | |
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frozen core | -100.0911194 |
correlated core | -100.0954466 |
difference | -0.0043271 |
Energy (hartrees) | |
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frozen core | -100.0893032 |
correlated core | -100.0936894 |
difference | -0.0043863 |