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 | -580.3735066 |
correlated core | -580.4405508 |
difference | -0.0670443 |
Energy (hartrees) | |
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frozen core | -580.3764107 |
correlated core | -580.4435577 |
difference | -0.0671470 |
Energy (hartrees) | |
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frozen core | -580.3410473 |
correlated core | -580.4090360 |
difference | -0.0679887 |