Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | aug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | -0.001042 | -0.004886 | -0.004886 | -0.003677 | -0.012797 | -0.013326 | -0.013668 | -0.055456 | -0.055900 | -0.024198 | -0.007036 | -0.043628 | -0.008158 | -0.050978 |
MP3=FULL | -0.012530 | -0.016081 | |||||||||||||
Coupled Cluster | CCSD(T)=FULL | -0.012467 | -0.006492 | -0.044688 | -0.007589 | -0.029171 | |||||||||
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | aug-cc-pVTZ |