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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 | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | aug-cc-pVTZ | ||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Moller Plesset perturbation | MP2=FULL | -0.125803 | 0.006492 | -0.019969 | -0.010930 | -0.021566 | -0.021566 | -0.023788 | -0.125913 | -0.125913 | -0.046909 | -0.096865 | -0.015456 | -0.087474 | -0.018914 | -0.096516 |
| MP3=FULL | -0.020050 | -0.022239 | -0.097215 | -0.013993 | -0.085644 | |||||||||||
| MP4=FULL | -0.139230 | -0.019934 | -0.126259 | -0.013925 | -0.085929 | -0.017179 | ||||||||||
| B2PLYP=FULL | -0.000117 | -0.003606 | -0.005917 | -0.002163 | -0.006325 | -0.006325 | -0.006971 | -0.035682 | -0.035682 | -0.013710 | -0.027534 | -0.004529 | -0.025351 | -0.005543 | -0.027896 | |
| Quadratic configuration interaction | QCISD(T)=FULL | -0.019938 | -0.013910 | -0.085928 | -0.017287 | |||||||||||
| Coupled Cluster | CCSD=FULL | -0.019745 | -0.044574 | -0.096740 | -0.013688 | -0.084915 | -0.017142 | |||||||||
| CCSD(T)=FULL | -0.019996 | -0.097513 | -0.013949 | -0.086014 | -0.017353 | |||||||||||
| 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 | aug-cc-pVDZ | aug-cc-pVTZ |