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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 | -957.8126130 |
correlated core | -957.9294052 |
difference | -0.1167922 |
Energy (hartrees) | |
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frozen core | -957.8138564 |
correlated core | -957.9305615 |
difference | -0.1167051 |