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 | -579.1003801 |
correlated core | -579.1671908 |
difference | -0.0668107 |
Energy (hartrees) | |
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frozen core | -579.1368906 |
correlated core | -579.2038817 |
difference | -0.0669912 |
Energy (hartrees) | |
---|---|
frozen core | -579.1629270 |
correlated core | -579.2307453 |
difference | -0.0678183 |
Energy (hartrees) | |
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frozen core | -579.1468272 |
correlated core | -579.2143656 |
difference | -0.0675384 |