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 | -0.000483 | -0.003299 | -0.003299 | -0.002333 | -0.007522 | -0.007857 | -0.008145 | -0.036698 | -0.037026 | -0.014250 | -0.033683 | -0.004335 | -0.026429 | -0.055922 | -0.004928 | -0.031253 | -0.056962 |
MP4=FULL | -0.003130 | -0.007287 | -0.038343 | -0.003997 | -0.026934 | -0.004582 | -0.032130 | |||||||||||
Coupled Cluster | CCSD=FULL | -0.007165 | -0.034963 | -0.003907 | -0.026578 | -0.057734 | -0.004478 | -0.031762 | -0.058816 | |||||||||
CCSD(T)=FULL | -0.007259 | -0.035176 | -0.003966 | -0.026847 | -0.058284 | -0.004546 | -0.032037 | -0.059374 | ||||||||||
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 |