![]() |
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 |
3-21G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | cc-pV(T+d)Z | cc-pCVDZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | -0.024998 | -0.046302 | -0.046302 | -0.049146 | -0.497718 | -0.497718 | -0.028125 | -0.175989 | -0.214106 | -0.033812 | -0.425212 | -0.835892 |
MP3=FULL | -0.043215 | -0.051638 | |||||||||||
Coupled Cluster | CCSD(T)=FULL | -0.044042 | -0.025991 | -0.175341 | -0.031749 | -0.837906 | |||||||
3-21G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | cc-pV(T+d)Z | cc-pCVDZ |