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) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | daug-cc-pVDZ | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | -0.000492 | -0.005866 | -0.013285 | -0.003887 | -0.014449 | -0.014996 | -0.015642 | -0.067449 | -0.067917 | -0.027653 | -0.117069 | -0.044194 | -0.008621 | -0.090858 | -0.010128 | -0.054622 | -0.092708 | -0.010486 | -0.056435 | |
B2PLYP=FULL | -0.000152 | -0.001780 | -0.004005 | -0.001177 | -0.004331 | -0.004485 | -0.004678 | -0.019418 | -0.019558 | -0.008220 | -0.033954 | -0.012870 | -0.002612 | -0.014601 | -0.003062 | -0.016081 | -0.003169 | -0.016595 | |||
Quadratic configuration interaction | QCISD(T)=FULL | -0.013777 | -0.116598 | -0.009371 | -0.054376 | ||||||||||||||||
Coupled Cluster | CCSD(T)=FULL | -0.013776 | -0.116574 | -0.091380 | -0.009365 | -0.054361 | |||||||||||||||
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | daug-cc-pVDZ | daug-cc-pVTZ |