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 | -580.3800408 |
correlated core | -580.3968171 |
difference | -0.0167763 |
Energy (hartrees) | |
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frozen core | -580.3818650 |
correlated core | -580.3986728 |
difference | -0.0168078 |
Energy (hartrees) | |
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frozen core | -580.3484108 |
correlated core | -580.3659031 |
difference | -0.0174923 |