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-pV(T+d)Z | ||
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Moller Plesset perturbation | MP2=FULL | -0.000519 | -0.005202 | -0.005202 | -0.003334 | -0.010083 | -0.010220 | -0.010829 | -0.056013 | -0.056175 | -0.022069 | -0.006686 | -0.040616 | -0.040616 |
MP3=FULL | -0.009640 | -0.047616 | ||||||||||||
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-pV(T+d)Z |