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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 | -0.003825 | -0.013490 | -0.013490 | -0.011021 | -0.038827 | -0.041617 | -0.042200 | -0.149520 | -0.151799 | -0.075252 | -0.137262 | -0.021123 | -0.128786 | -0.025108 | -0.155980 |
| MP3=FULL | -0.038476 | -0.050812 | ||||||||||||||
| MP4=FULL | -0.012944 | -0.038599 | -0.158687 | |||||||||||||
| B2PLYP=FULL | -0.001159 | -0.004035 | -0.004035 | -0.003289 | -0.011465 | -0.012262 | -0.012443 | -0.042800 | -0.043479 | -0.021752 | -0.039333 | -0.006294 | -0.037216 | -0.007432 | -0.045004 | |
| Coupled Cluster | CCSD=FULL | -0.038062 | ||||||||||||||
| CCSD(T)=FULL | -0.038511 | |||||||||||||||
| 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 |