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 | -0.000400 | -0.008716 | -0.015596 | -0.013945 | -0.035695 | -0.035695 | -0.037653 | -0.449714 | -0.449715 | -0.105262 | -0.014286 | -0.083979 | -0.017776 | -0.095345 |
MP3=FULL | -0.064043 | ||||||||||||||
Coupled Cluster | CCSD(T)=FULL | -0.034054 | -0.013077 | -0.080730 | -0.016488 | -0.041206 | |||||||||
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 |