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 | -579.0569440 |
correlated core | -579.0990682 |
difference | -0.0421242 |
Energy (hartrees) | |
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frozen core | -579.0864356 |
correlated core | -579.1277031 |
difference | -0.0412675 |
Energy (hartrees) | |
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frozen core | -579.1156343 |
correlated core | -579.1573206 |
difference | -0.0416862 |
Energy (hartrees) | |
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frozen core | -579.1001948 |
correlated core | -579.1419818 |
difference | -0.0417870 |