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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 | -0.003351 | -0.011806 | -0.011806 | -0.009647 | -0.034023 | -0.036471 | -0.036997 | -0.130862 | -0.132850 | -0.065807 | -0.120038 | -0.018501 | -0.112730 | -0.021862 | -0.136421 |
MP4=FULL | -0.011311 | -0.033800 | -0.032794 | -0.000788 | ||||||||||||
Coupled Cluster | CCSD=FULL | -0.033360 | -0.125631 | -0.017076 | ||||||||||||
CCSD(T)=FULL | -0.040524 | -0.056923 | -0.017316 | |||||||||||||
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 |