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 | -1590.6679355 |
correlated core | -1590.7808966 |
difference | -0.1129611 |
Energy (hartrees) | |
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frozen core | -1590.6938304 |
correlated core | -1590.8064964 |
difference | -0.1126660 |
Energy (hartrees) | |
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frozen core | -1590.6928754 |
correlated core | -1590.8054010 |
difference | -0.1125256 |