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 | -15.4083359 |
correlated core | -15.4095480 |
difference | -0.0012121 |
Energy (hartrees) | |
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frozen core | -15.4031772 |
correlated core | -15.4045332 |
difference | -0.0013560 |
Energy (hartrees) | |
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frozen core | -15.4101691 |
correlated core | -15.4116960 |
difference | -0.0015269 |