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 | -1590.6198483 |
correlated core | -1590.6435763 |
difference | -0.0237280 |
Energy (hartrees) | |
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frozen core | -1590.6350779 |
correlated core | -1590.6588131 |
difference | -0.0237352 |
Energy (hartrees) | |
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frozen core | -1590.6300306 |
correlated core | -1590.6538462 |
difference | -0.0238156 |