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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 | -580.4143010 |
correlated core | -580.7404846 |
difference | -0.3261836 |
Energy (hartrees) | |
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frozen core | -580.4149615 |
correlated core | -580.7411465 |
difference | -0.3261850 |
Energy (hartrees) | |
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frozen core | -580.3791392 |
correlated core | -580.7066805 |
difference | -0.3275413 |