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 | -580.3135005 |
correlated core | -580.3274620 |
difference | -0.0139616 |
Energy (hartrees) | |
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frozen core | -580.3140493 |
correlated core | -580.3279530 |
difference | -0.0139037 |
Energy (hartrees) | |
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frozen core | -580.2765856 |
correlated core | -580.2902131 |
difference | -0.0136275 |