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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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | ||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Moller Plesset perturbation | MP2=FULL | -0.001657 | -0.005377 | -0.011085 | -0.024176 | -0.043366 | -0.043366 | -0.045334 | -0.444190 | -0.444190 | -0.108458 | -0.159034 | -0.009669 | -0.060678 | -0.107964 | -0.011611 | -0.065351 | -0.113017 |
| MP4=FULL | -0.005180 | -0.046781 | -0.435203 | -0.009611 | -0.061588 | -0.011589 | -0.066130 | |||||||||||
| Coupled Cluster | CCSD=FULL | -0.044811 | -0.137899 | -0.008801 | -0.054508 | -0.096578 | -0.010553 | -0.058556 | ||||||||||
| CCSD(T)=FULL | -0.046812 | -0.140259 | -0.009338 | -0.056809 | -0.067346 | -0.011193 | -0.060941 | -0.103444 | ||||||||||
| 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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ |