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 | -254.5552050 |
correlated core | -254.5937747 |
difference | -0.0385697 |
Energy (hartrees) | |
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frozen core | -254.5608237 |
correlated core | -254.5996811 |
difference | -0.0388574 |
Energy (hartrees) | |
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frozen core | -254.5565586 |
correlated core | -254.5942300 |
difference | -0.0376715 |