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 | -691.8002080 |
correlated core | -691.8699686 |
difference | -0.0697605 |
Energy (hartrees) | |
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frozen core | -691.8021554 |
correlated core | -691.8730545 |
difference | -0.0708990 |
Energy (hartrees) | |
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frozen core | -691.8034885 |
correlated core | -691.8746506 |
difference | -0.0711620 |