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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 | -579.1466602 |
correlated core | -579.2740518 |
difference | -0.1273917 |
Energy (hartrees) | |
---|---|
frozen core | -579.1789945 |
correlated core | -579.2988922 |
difference | -0.1198977 |
Energy (hartrees) | |
---|---|
frozen core | -579.2119920 |
correlated core | -579.3351189 |
difference | -0.1231269 |
Energy (hartrees) | |
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frozen core | -579.1937687 |
correlated core | -579.3165152 |
difference | -0.1227466 |