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 | -580.3923939 |
correlated core | -580.5212446 |
difference | -0.1288507 |
Energy (hartrees) | |
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frozen core | -580.3926845 |
correlated core | -580.5212428 |
difference | -0.1285583 |
Energy (hartrees) | |
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frozen core | -580.3551589 |
correlated core | -580.4868469 |
difference | -0.1316880 |