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 | -579.1817932 |
correlated core | -579.2797959 |
difference | -0.0980026 |
Energy (hartrees) | |
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frozen core | -579.2430036 |
correlated core | -579.3382252 |
difference | -0.0952216 |
Energy (hartrees) | |
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frozen core | -579.2268509 |
correlated core | -579.3225519 |
difference | -0.0957010 |