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 | -0.001467 | -0.008560 | -0.008560 | -0.006063 | -0.019820 | -0.020538 | -0.021335 | -0.093218 | -0.093802 | -0.038980 | -0.085109 | -0.011777 | -0.072060 | -0.013847 | -0.084303 |
MP4=FULL | -0.008121 | -0.019384 | -0.097066 | -0.010981 | -0.073716 | -0.013043 | ||||||||||
Coupled Cluster | CCSD=FULL | -0.019091 | -0.088250 | -0.010764 | ||||||||||||
CCSD(T)=FULL | -0.019321 | -0.088777 | -0.010924 | |||||||||||||
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 |