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 | -163.9793880 |
correlated core | -163.9795855 |
difference | -0.0001975 |
Energy (hartrees) | |
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frozen core | -163.9823146 |
correlated core | -163.9825085 |
difference | -0.0001939 |
Energy (hartrees) | |
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frozen core | -163.9743029 |
correlated core | -163.9745154 |
difference | -0.0002125 |