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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 | -0.001174 | -0.006954 | -0.006954 | -0.004917 | -0.015867 | -0.016738 | -0.017356 | -0.074803 | -0.076124 | -0.032688 | -0.068608 | -0.009947 | -0.059615 | -0.011548 | -0.069182 |
| MP3=FULL | -0.015391 | -0.016910 | -0.071256 | -0.009326 | -0.060698 | |||||||||||
| MP4=FULL | -0.006621 | -0.015445 | -0.078224 | -0.009294 | -0.061077 | -0.010887 | -0.071363 | |||||||||
| B2PLYP=FULL | -0.000356 | -0.002064 | -0.002064 | -0.001456 | -0.004674 | -0.004927 | -0.005106 | -0.021285 | -0.021516 | -0.009528 | -0.019543 | -0.002938 | -0.017244 | -0.003410 | -0.019947 | |
| Coupled Cluster | CCSD=FULL | -0.015242 | -0.032968 | -0.071139 | -0.009131 | -0.060557 | -0.010697 | -0.070865 | ||||||||
| CCSD(T)=FULL | -0.015422 | -0.071544 | -0.009253 | -0.061239 | -0.010835 | -0.070121 | ||||||||||
| 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 |