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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) | 6-311+G(3df,2p) | TZVP | Sadlej_pVTZ | ||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Moller Plesset perturbation | MP2=FULL | -0.013108 | -0.000948 | -0.002655 | -0.000009 | -0.000079 | -0.000079 | -0.000083 | -0.106980 | -0.106980 | -0.000975 | -0.129006 | -0.032051 | -0.117102 |
| MP3=FULL | -0.000264 | |||||||||||||
| B2PLYP=FULL | -0.000318 | -0.000893 | -0.000003 | -0.000024 | -0.000024 | -0.000025 | -0.030329 | -0.030329 | -0.000291 | -0.036715 | -0.010116 | |||
| Quadratic configuration interaction | QCISD(T)=FULL | -0.000077 | -0.000080 | -0.125726 | ||||||||||
| Coupled Cluster | CCSD=FULL | -0.000093 | -0.000957 | -0.124657 | -0.035603 | |||||||||
| CCSD(T)=FULL | -0.000077 | 0.000000 | -0.125712 | -0.035969 | ||||||||||
| STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | 6-311+G(3df,2p) | TZVP | Sadlej_pVTZ |