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 | -0.000598 | -0.003373 | -0.003373 | -0.002417 | -0.007506 | -0.007814 | -0.008091 | -0.036620 | -0.036943 | -0.014266 | -0.004351 | -0.026515 | -0.055656 | -0.004964 | -0.031380 | -0.056720 |
MP3=FULL | -0.007254 | -0.010035 | |||||||||||||||
Coupled Cluster | CCSD(T)=FULL | 1.286427 | -0.003933 | -0.026902 | -0.057960 | -0.004533 | -0.032146 | -0.059079 | |||||||||
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 |