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 |
6-31G* | aug-cc-pVTZ | ||
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Moller Plesset perturbation | MP2=FULL | -0.009450 | |
Quadratic configuration interaction | QCISD(T)=FULL | -0.003676 | |
6-31G* | aug-cc-pVTZ |