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 | -15.4098854 |
correlated core | -15.4315664 |
difference | -0.0216810 |
Energy (hartrees) | |
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frozen core | -15.4002112 |
correlated core | -15.4223785 |
difference | -0.0221673 |
Energy (hartrees) | |
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frozen core | -15.4113725 |
correlated core | -15.4335833 |
difference | -0.0222108 |