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 | -0.000474 | -0.006865 | -0.006865 | -0.004454 | -0.012135 | -0.012135 | -0.013430 | -0.073902 | -0.073902 | -0.022323 | -0.008280 | -0.051297 | -0.118823 | -0.010010 | -0.058928 | -0.120771 |
MP3=FULL | -0.011652 | -0.077986 | |||||||||||||||
Coupled Cluster | CCSD(T)=FULL | 5.233463 | -0.007676 | -0.051549 | -0.009439 | -0.059732 | |||||||||||
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 |