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 | -15.4169522 |
correlated core | -15.4314041 |
difference | -0.0144519 |
Energy (hartrees) | |
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frozen core | -15.4140612 |
correlated core | -15.4280664 |
difference | -0.0140052 |
Energy (hartrees) | |
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frozen core | -15.4206413 |
correlated core | -15.4360305 |
difference | -0.0153893 |