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 | -1590.9337047 |
correlated core | -1591.0841657 |
difference | -0.1504610 |
Energy (hartrees) | |
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frozen core | -1590.9581100 |
correlated core | -1591.1080564 |
difference | -0.1499464 |
Energy (hartrees) | |
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frozen core | -1590.9550284 |
correlated core | -1591.1044719 |
difference | -0.1494435 |