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 | -1590.9432030 |
correlated core | -1591.1745200 |
difference | -0.2313170 |
Energy (hartrees) | |
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frozen core | -1590.9500798 |
correlated core | -1591.1814514 |
difference | -0.2313716 |
Energy (hartrees) | |
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frozen core | -1590.9385269 |
correlated core | -1591.1696426 |
difference | -0.2311157 |