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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 | |
| 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 | aug-cc-pVDZ | aug-cc-pVTZ | ||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Moller Plesset perturbation | MP2=FULL | -0.001422 | -0.006771 | -0.006771 | -0.005028 | -0.016858 | -0.017850 | -0.018331 | -0.074382 | -0.075195 | -0.030299 | -0.068096 | -0.009827 | -0.060370 | -0.011255 | -0.070485 |
| MP3=FULL | -0.016504 | -0.017987 | -0.070969 | -0.009232 | -0.061868 | |||||||||||
| MP4=FULL | -0.006449 | -0.016585 | -0.078122 | -0.008473 | -0.059927 | -0.010622 | -0.072805 | |||||||||
| B2PLYP=FULL | -0.000429 | -0.002015 | -0.002015 | -0.001495 | -0.004979 | -0.005263 | -0.005404 | -0.021214 | -0.021457 | -0.008817 | -0.019444 | -0.002915 | -0.017487 | -0.003338 | -0.020361 | |
| Coupled Cluster | CCSD=FULL | -0.016334 | -0.070861 | -0.009020 | -0.061551 | -0.010413 | -0.072475 | |||||||||
| CCSD(T)=FULL | 0.007913 | -0.071295 | 0.012142 | -0.027955 | -0.012477 | -0.074387 | ||||||||||
| 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 | aug-cc-pVDZ | aug-cc-pVTZ |