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 | -0.001485 | -0.008698 | -0.008698 | -0.006167 | -0.019994 | -0.020625 | -0.021383 | -0.093581 | -0.094106 | -0.037743 | -0.085382 | -0.011911 | -0.072529 | -0.013788 | -0.084996 |
MP4=FULL | -0.008242 | -0.019509 | -0.097330 | -0.011092 | -0.074183 | |||||||||||
Coupled Cluster | CCSD=FULL | -0.019199 | -0.088463 | -0.010872 | -0.073461 | |||||||||||
CCSD(T)=FULL | -0.019437 | -0.088994 | -0.011027 | -0.074078 | ||||||||||||
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 |