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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 | -412.7668439 |
correlated core | -412.8663366 |
difference | -0.0994928 |
Energy (hartrees) | |
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frozen core | -412.7668574 |
correlated core | -412.8498952 |
difference | -0.0830379 |