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 | -0.001141 | -0.008812 | -0.008812 | -0.005850 | -0.017866 | -0.018509 | -0.019406 | -0.093786 | -0.094323 | -0.039363 | -0.011715 | -0.071229 | -0.013874 | -0.082954 |
MP3=FULL | -0.017152 | -0.039754 | |||||||||||||
Coupled Cluster | CCSD(T)=FULL | 4.539018 | -0.010797 | -0.071711 | -0.012929 | -0.083667 | |||||||||
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 |