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-pVTZ | aug-cc-pVQZ | ||
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Moller Plesset perturbation | MP2=FULL | -0.000631 | -0.006649 | -0.014372 | -0.004243 | -0.014889 | -0.015041 | -0.015839 | -0.138399 | -0.138538 | -0.026644 | -0.008655 | -0.047366 | -0.085460 | -0.052248 | -0.086635 |
MP3=FULL | -0.013992 | -0.040346 | ||||||||||||||
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-pVTZ | aug-cc-pVQZ |