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 | -39.7687402 |
correlated core | -39.7699747 |
difference | -0.0012345 |
Energy (hartrees) | |
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frozen core | -39.8180157 |
correlated core | -39.8192581 |
difference | -0.0012424 |