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 | -15.3927439 |
correlated core | -15.4073180 |
difference | -0.0145741 |
Energy (hartrees) | |
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frozen core | -15.3839541 |
correlated core | -15.3987004 |
difference | -0.0147463 |
Energy (hartrees) | |
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frozen core | -15.3899205 |
correlated core | -15.4045777 |
difference | -0.0146572 |