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Computational Chemistry Comparison and Benchmark DataBase Release 18 (October 2016) Standard Reference Database 101 National Institute of Standards and Technology |
| You are here: Calculated > Energy > Correlation > Full vs Frozen core energies | |
| 3-21G | 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 | cc-pV(D+d)Z | cc-pV(T+d)Z | cc-pCVDZ | cc-pCVTZ | ||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Moller Plesset perturbation | MP2=FULL | -0.006209 | -0.012342 | -0.012342 | -0.013384 | -0.067864 | -0.067864 | -0.025357 | -0.008053 | -0.045982 | -0.093734 | -0.009449 | -0.049066 | -0.116852 | -0.251738 | -0.392525 | |
| MP3=FULL | -0.011318 | -0.026269 | |||||||||||||||
| Coupled Cluster | CCSD=FULL | -0.011139 | -0.022966 | -0.043783 | -0.046905 | ||||||||||||
| CCSD(T)=FULL | -0.011378 | -0.007197 | -0.044621 | -0.008568 | -0.047762 | -0.057274 | -0.114715 | -0.252334 | -0.393437 | ||||||||
| 3-21G | 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 | cc-pV(D+d)Z | cc-pV(T+d)Z | cc-pCVDZ | cc-pCVTZ |