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) | TZVP | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | -0.002519 | -0.014219 | -0.021603 | -0.009084 | -0.025828 | -0.026319 | -0.028195 | -0.199208 | -0.199577 | -0.059903 | -0.100049 | -0.018293 | -0.099980 | -0.024112 |
MP3=FULL | -0.024711 | -0.052988 | |||||||||||||
Coupled Cluster | CCSD(T)=FULL | -0.024981 | -0.102127 | -0.017233 | -0.057110 | ||||||||||
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | TZVP | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ |