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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 | cc-pV(T+d)Z | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | -0.038103 | -0.000855 | -0.000968 | -0.001331 | -0.001496 | -0.001496 | -0.001582 | -0.129765 | -0.129765 | -0.006106 | -0.148418 | -0.148418 | -0.074124 | -0.000857 | -0.009291 | -0.009100 | -0.000937 | -0.009547 | -0.009216 | -0.009291 |
MP3=FULL | -0.001391 | ||||||||||||||||||||
MP4=FULL | -0.000825 | -0.001461 | -0.131155 | -0.010103 | -0.010378 | ||||||||||||||||
Coupled Cluster | CCSD=FULL | -0.001425 | |||||||||||||||||||
CCSD(T)=FULL | -0.001456 | -0.150884 | |||||||||||||||||||
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 | cc-pV(T+d)Z |