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 | -254.4925445 |
correlated core | -254.5009864 |
difference | -0.0084419 |
Energy (hartrees) | |
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frozen core | -254.4969396 |
correlated core | -254.5049312 |
difference | -0.0079917 |
Energy (hartrees) | |
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frozen core | -254.4943084 |
correlated core | -254.5055965 |
difference | -0.0112881 |