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 | -254.5889920 |
correlated core | -254.6989598 |
difference | -0.1099679 |
Energy (hartrees) | |
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frozen core | -254.5935216 |
correlated core | -254.6758253 |
difference | -0.0823037 |
Energy (hartrees) | |
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frozen core | -254.5902329 |
correlated core | -254.7151064 |
difference | -0.1248734 |