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 | -76.9257802 |
correlated core | -76.9304046 |
difference | -0.0046244 |
Energy (hartrees) | |
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frozen core | -76.9975770 |
correlated core | -77.0018400 |
difference | -0.0042631 |