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 | -580.3198224 |
correlated core | -580.3602446 |
difference | -0.0404222 |
Energy (hartrees) | |
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frozen core | -580.3200188 |
correlated core | -580.3604463 |
difference | -0.0404275 |
Energy (hartrees) | |
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frozen core | -580.2801934 |
correlated core | -580.3203054 |
difference | -0.0401120 |