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 | -15.4066087 |
correlated core | -15.4136650 |
difference | -0.0070563 |
Energy (hartrees) | |
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frozen core | -15.3969568 |
correlated core | -15.4038690 |
difference | -0.0069122 |
Energy (hartrees) | |
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frozen core | -15.4072132 |
correlated core | -15.4149530 |
difference | -0.0077399 |