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 | cc-pVQZ | ||
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Moller Plesset perturbation | MP2=FULL | -0.000540 | -0.010433 | -0.025762 | -0.006161 | -0.020896 | -0.020896 | -0.022215 | -0.240685 | -0.240685 | -0.040253 | -0.012869 | -0.069125 | -0.117866 |
MP3=FULL | -0.019385 | -0.033633 | ||||||||||||
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 | cc-pVQZ |