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 | -254.5668501 |
correlated core | -254.6161424 |
difference | -0.0492923 |
Energy (hartrees) | |
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frozen core | -254.5712594 |
correlated core | -254.6180095 |
difference | -0.0467500 |
Energy (hartrees) | |
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frozen core | -254.5680823 |
correlated core | -254.6174752 |
difference | -0.0493929 |