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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 | -0.001163 | -0.005099 | -0.005099 | -0.003851 | -0.012792 | -0.014249 | -0.014514 | -0.055731 | -0.056857 | -0.026506 | -0.051553 | -0.008083 | -0.047522 | -0.009208 | -0.055451 |
| MP3=FULL | -0.012547 | -0.014279 | -0.053818 | -0.007648 | -0.048853 | |||||||||||
| MP4=FULL | -0.004880 | -0.012582 | -0.059174 | -0.007610 | -0.049148 | -0.008731 | -0.057757 | |||||||||
| B2PLYP=FULL | -0.000349 | -0.001519 | -0.001519 | -0.001145 | -0.003773 | -0.004192 | -0.004270 | -0.015900 | -0.016237 | -0.007668 | -0.014736 | -0.002395 | -0.013752 | -0.002729 | -0.016001 | |
| Coupled Cluster | CCSD=FULL | -0.012421 | -0.026755 | -0.053736 | -0.007469 | -0.048636 | -0.008574 | -0.057192 | ||||||||
| CCSD(T)=FULL | -0.012557 | -0.054053 | -0.007571 | -0.049060 | -0.008688 | -0.057661 | ||||||||||
| 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 |