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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 |
3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | 6-311+G(3df,2p) | 6-311+G(3df,2pd) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | -0.023589 | -0.023589 | -0.016916 | -0.012945 | ||||||||||||||
MP3=FULL | -0.001205 | -0.001571 | |||||||||||||||||
MP4=FULL | -0.001659 | -0.001659 | -0.000777 | -0.001234 | -0.001234 | -0.001601 | -0.018662 | -0.018662 | -0.002981 | -0.023893 | -0.023893 | -0.017182 | -0.001758 | -0.012312 | -0.032533 | -0.001908 | -0.012744 | -0.032614 | |
Coupled Cluster | CCSD=FULL | -0.001645 | -0.001645 | -0.000760 | -0.001206 | -0.001206 | -0.001571 | -0.018608 | -0.018608 | -0.002944 | -0.023793 | -0.023793 | -0.017130 | -0.001735 | -0.012239 | -0.032377 | -0.001880 | -0.012667 | -0.032459 |
CCSD(T)=FULL | -0.001654 | -0.001654 | -0.000767 | -0.001220 | -0.001586 | -0.018654 | -0.018654 | -0.002966 | -0.023888 | -0.023888 | -0.017174 | ||||||||
3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | 6-311+G(3df,2p) | 6-311+G(3df,2pd) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ |