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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) | 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 | -0.140989 | -0.140989 | -0.072830 | -0.017423 | |||||||||||||||
MP3=FULL | -0.005757 | -0.006196 | ||||||||||||||||||
MP4=FULL | -0.017650 | -0.003721 | -0.006310 | -0.002794 | -0.006007 | -0.006007 | -0.006469 | -0.128819 | -0.128819 | -0.007201 | -0.143704 | -0.143704 | -0.075591 | -0.003179 | -0.017585 | -0.029780 | -0.003384 | -0.018723 | -0.029941 | |
Coupled Cluster | CCSD=FULL | -0.016995 | -0.003631 | -0.006174 | -0.002738 | -0.005901 | -0.005901 | -0.006352 | -0.128345 | -0.128345 | -0.007096 | -0.142743 | -0.142743 | -0.074486 | -0.003125 | -0.017198 | -0.029219 | -0.003326 | -0.018283 | -0.029378 |
CCSD(T)=FULL | -0.017606 | -0.003719 | -0.006317 | -0.002794 | -0.006018 | -0.006480 | -0.128772 | -0.128772 | -0.007217 | -0.143679 | -0.143679 | -0.075342 | ||||||||
STO-3G | 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 |