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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 | aug-cc-pVDZ | aug-cc-pVTZ | ||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Moller Plesset perturbation | MP2=FULL | -0.000068 | -0.005556 | -0.005556 | -0.003097 | -0.005934 | -0.005934 | -0.007115 | -0.055971 | -0.055971 | -0.014035 | -0.050715 | -0.006221 | -0.037058 | -0.006767 | -0.040304 |
| MP3=FULL | -0.005216 | -0.074845 | ||||||||||||||
| MP4=FULL | -0.005044 | -0.005329 | -0.056349 | -0.005600 | -0.036509 | -0.005895 | -0.037739 | |||||||||
| Coupled Cluster | CCSD=FULL | -0.005203 | -0.051296 | -0.005499 | -0.036055 | -0.006019 | -0.039493 | |||||||||
| CCSD(T)=FULL | -0.005280 | -0.051550 | -0.005573 | -0.036454 | -0.006095 | -0.039730 | ||||||||||
| 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 |