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 | aug-cc-pVQZ | ||
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Moller Plesset perturbation | MP2=FULL | -0.001001 | -0.007076 | -0.014925 | -0.004396 | -0.014289 | -0.014289 | -0.015207 | -0.138879 | -0.138879 | -0.029542 | -0.008909 | -0.046830 | -0.087272 | -0.088310 |
MP3=FULL | -0.013301 | -0.016764 | |||||||||||||
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 | aug-cc-pVQZ |