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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 |
3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | ||
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Moller Plesset perturbation | MP2=FULL | -0.004111 | -0.013373 | -0.010004 | -0.026864 | -0.026864 | -0.027392 | -0.501720 |
MP3=FULL | -0.024939 | -0.043511 | ||||||
Coupled Cluster | CCSD(T)=FULL | -0.025628 | ||||||
3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* |