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-pVTZ | aug-cc-pVQZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | -0.000714 | -0.003430 | -0.003430 | -0.002485 | -0.007971 | -0.009044 | -0.009203 | -0.037184 | -0.038050 | -0.017607 | -0.005396 | -0.031638 | -0.036459 | -0.059965 |
MP3=FULL | -0.007763 | -0.010472 | |||||||||||||
Coupled Cluster | CCSD(T)=FULL | -0.007766 | |||||||||||||
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-pVTZ | aug-cc-pVQZ |