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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 | -77.0748343 |
correlated core | -77.1198789 |
difference | -0.0450446 |
Energy (hartrees) | |
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frozen core | -77.1125254 |
correlated core | -77.1565318 |
difference | -0.0440064 |