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 | -580.4450126 |
correlated core | -580.5715076 |
difference | -0.1264951 |
Energy (hartrees) | |
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frozen core | -580.4461596 |
correlated core | -580.5723146 |
difference | -0.1261550 |
Energy (hartrees) | |
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frozen core | -580.4105838 |
correlated core | -580.5407007 |
difference | -0.1301170 |