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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 | aug-cc-pVTZ | ||
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Moller Plesset perturbation | MP2=FULL | -0.001011 | -0.005817 | -0.012991 | -0.003470 | -0.010588 | -0.011216 | -0.011952 | -0.123796 | -0.124226 | -0.019825 | -0.007218 | -0.042396 | -0.052941 | -0.045685 |
MP3=FULL | -0.010063 | -0.031587 | |||||||||||||
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 |