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 | -1590.9310539 |
correlated core | -1592.2592904 |
difference | -1.3282365 |
Energy (hartrees) | |
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frozen core | -1590.9808406 |
correlated core | -1592.3103604 |
difference | -1.3295198 |
Energy (hartrees) | |
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frozen core | -1590.9808416 |
correlated core | -1592.3103602 |
difference | -1.3295186 |