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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
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-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | 0.000000 | -0.003728 | -0.003728 | -0.001813 | -0.002918 | -0.002918 | -0.003715 | -0.037842 | -0.037842 | -0.006704 | -0.004088 | -0.025941 | -0.065374 | -0.004387 | -0.026857 | -0.065548 |
MP3=FULL | -0.002539 | -0.032024 | |||||||||||||||
Coupled Cluster | CCSD(T)=FULL | -0.002606 | -0.003714 | -0.025357 | -0.066146 | -0.004013 | -0.026308 | -0.066310 | |||||||||
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-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ |