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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | -0.001404 | -0.006525 | -0.006525 | -0.004994 | -0.017774 | -0.018277 | -0.018748 | -0.074076 | -0.074500 | -0.031409 | -0.067613 | -0.009306 | -0.058885 | -0.111734 | -0.010730 | -0.069388 | -0.114244 |
MP3=FULL | -0.017470 | -0.022693 | ||||||||||||||||
MP4=FULL | -0.006250 | -0.017505 | -0.077669 | -0.008734 | -0.067976 | -0.010144 | -0.072111 | |||||||||||
B2PLYP=FULL | -0.000428 | -0.001951 | -0.001951 | -0.001489 | -0.005216 | -0.005360 | -0.005497 | -0.021153 | -0.021280 | -0.009017 | -0.019313 | -0.002754 | -0.017000 | -0.003170 | -0.019936 | |||
Coupled Cluster | CCSD=FULL | -0.070430 | -0.008456 | -0.059730 | -0.009823 | -0.070925 | ||||||||||||
CCSD(T)=FULL | -0.017323 | -0.070908 | -0.008612 | -0.060936 | -0.009999 | -0.071507 | ||||||||||||
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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ |