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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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | -0.000452 | -0.001084 | -0.001084 | -0.001114 | -0.003923 | -0.004128 | -0.004210 | -0.016483 | -0.016624 | -0.003933 | -0.015131 | -0.001329 | -0.011258 | -0.023195 | -0.001603 | -0.013159 | -0.023841 |
MP3=FULL | -0.004031 | -0.004595 | ||||||||||||||||
MP4=FULL | -0.001056 | -0.004034 | -0.017860 | -0.001274 | -0.011883 | -0.001561 | -0.014000 | |||||||||||
Coupled Cluster | CCSD=FULL | -0.003971 | -0.016295 | -0.001234 | -0.011740 | -0.024705 | -0.001515 | -0.013850 | -0.025397 | |||||||||
CCSD(T)=FULL | -0.004021 | -0.016389 | -0.001264 | -0.011856 | -0.024915 | -0.001549 | -0.013973 | -0.025610 | ||||||||||
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 |