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 | ||
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Moller Plesset perturbation | MP2=FULL | -0.040126 | -0.004229 | -0.012051 | -0.011579 | -0.029685 | -0.029685 | -0.030303 | -0.526116 | -0.526116 | -0.091917 | -0.009147 |
MP3=FULL | -0.027693 | -0.050227 | ||||||||||
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 |