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 | -254.4544249 |
correlated core | -254.4648489 |
difference | -0.0104241 |
Energy (hartrees) | |
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frozen core | -254.4612202 |
correlated core | -254.4710248 |
difference | -0.0098045 |
Energy (hartrees) | |
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frozen core | -254.4532525 |
correlated core | -254.4633404 |
difference | -0.0100879 |