Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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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) | cc-pVDZ | cc-pVTZ | aug-cc-pVTZ | ||
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Moller Plesset perturbation | MP2=FULL | -0.000665 | -0.008917 | -0.016794 | -0.005368 | -0.017113 | -0.017113 | -0.018445 | -0.157773 | -0.157773 | -0.038426 | -0.011365 | -0.060664 | -0.066434 |
MP3=FULL | -0.016124 | -0.057940 | ||||||||||||
Coupled Cluster | CCSD(T)=FULL | 7.016519 | ||||||||||||
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-pVTZ |