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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) | TZVP | ||
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Moller Plesset perturbation | MP2=FULL | -0.030111 | -0.002272 | -0.006582 | -0.000020 | -0.000167 | -0.000167 | -0.000174 | -0.214047 | -0.214047 | -0.001977 | -0.064496 |
| MP3=FULL | -0.000148 | -0.000567 | ||||||||||
| MP4=FULL | -0.002413 | -0.000161 | -0.209343 | |||||||||
| Coupled Cluster | CCSD=FULL | -0.000154 | -0.070793 | |||||||||
| CCSD(T)=FULL | -0.000162 | -0.072036 | ||||||||||
| STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | TZVP |