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) | TZVP | cc-pVDZ | cc-pVTZ | ||
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Moller Plesset perturbation | MP2=FULL | -0.002153 | -0.023822 | -0.046444 | -0.016238 | -0.057203 | -0.057203 | -0.060578 | -0.261292 | -0.261291 | -0.118885 | -0.185661 | -0.033182 | -0.189825 |
MP3=FULL | -0.053686 | -0.079146 | ||||||||||||
Coupled Cluster | CCSD(T)=FULL | -0.054154 | -0.121904 | -0.030056 | -0.188011 | |||||||||
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 |