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 | -580.3227032 |
correlated core | -580.5712669 |
difference | -0.2485637 |
Energy (hartrees) | |
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frozen core | -580.3245014 |
correlated core | -580.5731811 |
difference | -0.2486797 |
Energy (hartrees) | |
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frozen core | -580.2866206 |
correlated core | -580.5360604 |
difference | -0.2494398 |