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 | -0.000528 | -0.009938 | -0.017223 | -0.017929 | -0.045493 | -0.045493 | -0.049063 | -0.436185 | -0.436185 | -0.133052 | -0.017318 | -0.094998 | -0.022387 | -0.109767 |
MP3=FULL | -0.043617 | -0.111694 | |||||||||||||
Coupled Cluster | CCSD=FULL | -0.044079 | -0.125338 | -0.088322 | -0.102354 | ||||||||||
CCSD(T)=FULL | -0.045351 | -0.016225 | -0.090504 | -0.021198 | -0.104491 | ||||||||||
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 |