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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** | 6-311G* | 6-311G** | 6-31G(2df,p) | TZVP | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | aug-cc-pVTZ | ||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Moller Plesset perturbation | MP2=FULL | -0.001450 | -0.009403 | -0.016918 | -0.006796 | -0.025659 | -0.104890 | -0.105918 | -0.046599 | -0.078534 | -0.014170 | -0.016781 | -0.094199 | ||
| MP3=FULL | -0.023306 | ||||||||||||||
| MP4=FULL | -0.008883 | -0.023585 | -0.108400 | -0.013080 | -0.082921 | ||||||||||
| Coupled Cluster | CCSD=FULL | -0.023124 | -0.044473 | -0.079791 | -0.012701 | -0.081498 | -0.015204 | -0.094230 | |||||||
| CCSD(T)=FULL | -0.023509 | -0.012999 | 0.006436 | ||||||||||||
| STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-311G* | 6-311G** | 6-31G(2df,p) | TZVP | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | aug-cc-pVTZ |