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 | -1590.9296071 |
correlated core | -1592.2556031 |
difference | -1.3259960 |
Energy (hartrees) | |
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frozen core | -1590.9537133 |
correlated core | -1592.2793091 |
difference | -1.3255958 |
Energy (hartrees) | |
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frozen core | -1590.9509938 |
correlated core | -1592.2764509 |
difference | -1.3254571 |