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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 | -0.003350 | -0.011022 | -0.026366 | -0.006981 | -0.021642 | -0.021642 | -0.023410 | -0.244815 | -0.244815 | -0.041171 | -0.012879 | -0.091025 | -0.102885 |
MP3=FULL | -0.020492 | -0.024193 | ||||||||||||
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 |