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 | cc-pV(T+d)Z | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | -0.002260 | -0.008397 | -0.008397 | -0.006762 | -0.024458 | -0.025249 | -0.025644 | -0.093469 | -0.094199 | -0.038506 | -0.012482 | -0.076753 | -0.090763 | -0.076753 |
MP3=FULL | -0.024144 | -0.059838 | |||||||||||||
Coupled Cluster | CCSD(T)=FULL | -0.024218 | |||||||||||||
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 | cc-pV(T+d)Z |