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 | -691.7473026 |
correlated core | -691.7550008 |
difference | -0.0076982 |
Energy (hartrees) | |
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frozen core | -691.7477479 |
correlated core | -691.7553784 |
difference | -0.0076305 |
Energy (hartrees) | |
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frozen core | -691.7550501 |
correlated core | -691.7626863 |
difference | -0.0076363 |