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 | -15.3952041 |
correlated core | -15.3986655 |
difference | -0.0034615 |
Energy (hartrees) | |
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frozen core | -15.3878777 |
correlated core | -15.3914746 |
difference | -0.0035968 |
Energy (hartrees) | |
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frozen core | -15.3957611 |
correlated core | -15.3993804 |
difference | -0.0036193 |