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 | -579.1427886 |
correlated core | -579.2594954 |
difference | -0.1167068 |
Energy (hartrees) | |
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frozen core | -579.1752155 |
correlated core | -579.2881250 |
difference | -0.1129095 |
Energy (hartrees) | |
---|---|
frozen core | -579.2079343 |
correlated core | -579.3224521 |
difference | -0.1145178 |
Energy (hartrees) | |
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frozen core | -579.1898327 |
correlated core | -579.3042464 |
difference | -0.1144137 |