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 | aug-cc-pVDZ | aug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | -0.002048 | -0.005533 | -0.012210 | -0.015395 | -0.037412 | -0.040185 | -0.041171 | -0.413780 | -0.416809 | -0.110727 | -0.013959 | -0.083963 | -0.018120 | -0.097497 |
MP3=FULL | -0.035732 | -0.059664 | |||||||||||||
Coupled Cluster | CCSD=FULL | -0.036610 | -0.104594 | -0.076008 | -0.088448 | ||||||||||
CCSD(T)=FULL | -0.037948 | -0.013336 | -0.078489 | -0.017267 | -0.071946 | ||||||||||
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 | aug-cc-pVDZ | aug-cc-pVTZ |