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) | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | -0.000957 | -0.005006 | -0.005006 | -0.003592 | -0.011815 | -0.012699 | -0.013119 | -0.055548 | -0.056274 | -0.023168 | -0.007299 | -0.044459 | -0.086390 | -0.008395 | -0.051633 | -0.088124 |
MP3=FULL | -0.011550 | -0.021609 | |||||||||||||||
Coupled Cluster | CCSD(T)=FULL | -0.011579 | -0.006809 | -0.045605 | -0.007892 | -0.027533 | |||||||||||
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ |