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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) | TZVP | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | aug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | -0.001089 | -0.005003 | -0.005003 | -0.003741 | -0.012710 | -0.013592 | -0.013910 | -0.055691 | -0.056399 | -0.024074 | -0.051108 | -0.007468 | -0.045459 | -0.008520 | -0.053076 |
MP3=FULL | -0.012453 | -0.013658 | ||||||||||||||
MP4=FULL | -0.004770 | -0.012480 | -0.058686 | -0.006990 | -0.046915 | -0.008040 | -0.055188 | |||||||||
Coupled Cluster | CCSD=FULL | -0.007885 | -0.054676 | |||||||||||||
CCSD(T)=FULL | -0.012455 | -0.053590 | -0.006954 | -0.046842 | -0.007999 | -0.055109 | ||||||||||
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | TZVP | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | aug-cc-pVTZ |