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 | -1590.8819472 |
correlated core | -1591.2772463 |
difference | -0.3952991 |
Energy (hartrees) | |
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frozen core | -1590.8897020 |
correlated core | -1591.2846524 |
difference | -0.3949504 |
Energy (hartrees) | |
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frozen core | -1590.8786080 |
correlated core | -1591.2730117 |
difference | -0.3944037 |