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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | -0.000567 | -0.009670 | -0.017131 | -0.006112 | -0.020154 | -0.020154 | -0.021532 | -0.105371 | -0.105371 | -0.042012 | -0.012728 | -0.074140 | -0.151482 | -0.015181 | -0.082496 | -0.154300 |
MP3=FULL | -0.018804 | -0.036653 | |||||||||||||||
Coupled Cluster | CCSD(T)=FULL | -0.018990 | -0.011530 | -0.073214 | -0.013942 | -0.082001 | |||||||||||
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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ |