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 | cc-pV(T+d)Z | ||
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Moller Plesset perturbation | MP2=FULL | -0.040047 | -0.005422 | -0.013470 | -0.004214 | -0.012271 | -0.012271 | -0.012975 | -0.180087 | -0.180087 | -0.029128 | -0.007305 | -0.044921 | -0.075824 | -0.115869 |
MP3=FULL | -0.011342 | -0.021738 | |||||||||||||
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 | cc-pV(T+d)Z |