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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
You are here: Calculated > Energy > Correlation > Full vs Frozen core energies |
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | aug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | -0.000304 | -0.006834 | -0.013650 | -0.012556 | -0.032800 | -0.032800 | -0.034211 | -0.431739 | -0.431739 | -0.096362 | -0.011976 | -0.070678 | -0.014678 | -0.078635 |
MP3=FULL | -0.030508 | -0.054877 | |||||||||||||
Coupled Cluster | CCSD(T)=FULL | -0.031227 | -0.010992 | -0.067491 | -0.013641 | -0.075514 | |||||||||
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | aug-cc-pVTZ |