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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 | -0.002349 | -0.017817 | -0.033692 | -0.011994 | -0.039543 | -0.040245 | -0.042073 | -0.316557 | -0.317184 | -0.080932 | -0.126479 | -0.024004 | -0.131425 | -0.028657 | -0.149827 |
| MP3=FULL | -0.037251 | -0.039747 | -0.127273 | -0.021731 | -0.129488 | |||||||||||
| MP4=FULL | -0.022187 | -0.037893 | -0.318787 | -0.022204 | -0.131793 | -0.026865 | ||||||||||
| B2PLYP=FULL | -0.000746 | -0.005411 | -0.010195 | -0.003631 | -0.011835 | -0.012036 | -0.012583 | -0.091006 | -0.091190 | -0.023902 | -0.036731 | -0.007247 | -0.038752 | -0.008638 | -0.043964 | |
| Quadratic configuration interaction | QCISD(T)=FULL | -0.037632 | -0.022005 | -0.131264 | -0.026602 | |||||||||||
| Coupled Cluster | CCSD=FULL | -0.036910 | -0.076839 | -0.127091 | -0.021433 | -0.129082 | -0.025921 | |||||||||
| CCSD(T)=FULL | -0.037631 | -0.128637 | -0.021999 | -0.131228 | -0.026584 | |||||||||||
| 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 |