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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | -0.000482 | -0.003250 | -0.003250 | -0.002306 | -0.007838 | -0.008165 | -0.008495 | -0.036871 | -0.037161 | -0.014730 | -0.033882 | -0.004561 | -0.028579 | -0.056712 | -0.005190 | -0.033177 | -0.057599 |
MP4=FULL | -0.003118 | -0.007633 | -0.038567 | -0.004256 | -0.029283 | -0.004877 | -0.034225 | |||||||||||
Coupled Cluster | CCSD=FULL | -0.007417 | -0.035136 | -0.004109 | -0.028578 | -0.058347 | -0.004705 | -0.033426 | -0.059266 | |||||||||
CCSD(T)=FULL | -0.007526 | -0.035371 | -0.004187 | -0.028877 | -0.058957 | -0.004793 | -0.033737 | -0.059887 | ||||||||||
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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ |