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 | -1590.5025942 |
correlated core | -1590.5416728 |
difference | -0.0390786 |
Energy (hartrees) | |
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frozen core | -1590.5178546 |
correlated core | -1590.5571609 |
difference | -0.0393063 |
Energy (hartrees) | |
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frozen core | -1590.5109316 |
correlated core | -1590.5502581 |
difference | -0.0393265 |