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 | -0.000419 | -0.003374 | -0.003374 | -0.002261 | -0.006841 | -0.007115 | -0.007469 | -0.036728 | -0.036983 | -0.012841 | -0.033629 | -0.004288 | -0.026357 | -0.056752 | -0.004927 | -0.030860 | -0.057701 |
MP3=FULL | -0.006573 | -0.017238 | ||||||||||||||||
MP4=FULL | -0.003142 | -0.006577 | -0.038059 | -0.003920 | -0.026640 | -0.004549 | -0.031481 | |||||||||||
Coupled Cluster | CCSD=FULL | -0.006449 | -0.034701 | -0.003828 | -0.026331 | -0.058282 | -0.004446 | -0.031179 | -0.059268 | |||||||||
CCSD(T)=FULL | -0.006538 | -0.034906 | -0.003885 | -0.026588 | -0.058840 | -0.004512 | -0.031435 | -0.059835 | ||||||||||
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 |