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 | -15.4073481 |
correlated core | -15.4205884 |
difference | -0.0132402 |
Energy (hartrees) | |
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frozen core | -15.3977290 |
correlated core | -15.4106235 |
difference | -0.0128945 |
Energy (hartrees) | |
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frozen core | -15.4081733 |
correlated core | -15.4224124 |
difference | -0.0142391 |