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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 | -77.0600241 |
correlated core | -77.0900427 |
difference | -0.0300186 |
Energy (hartrees) | |
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frozen core | -77.1214239 |
correlated core | -77.1497381 |
difference | -0.0283142 |