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 | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | -0.001839 | -0.017974 | -0.017974 | -0.011872 | -0.034948 | -0.034948 | -0.037869 | -0.188653 | -0.188653 | -0.068866 | -0.170553 | -0.022329 | -0.137984 | -0.027218 |
MP3=FULL | -0.033503 | -0.091808 | |||||||||||||
Coupled Cluster | CCSD(T)=FULL | -0.033809 | -0.176163 | -0.020596 | -0.025315 | ||||||||||
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 |