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 | -688.1591299 |
correlated core | -688.1638845 |
difference | -0.0047546 |
Energy (hartrees) | |
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frozen core | -688.1564035 |
correlated core | -688.1618704 |
difference | -0.0054669 |
Energy (hartrees) | |
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frozen core | -688.1630465 |
correlated core | -688.1688758 |
difference | -0.0058293 |