Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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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 | aug-cc-pVDZ | aug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | -0.000796 | -0.007334 | -0.022326 | -0.024437 | -0.072548 | -0.072548 | -0.073783 | -0.771412 | -0.771412 | -0.210632 | -0.019128 | -0.106145 | -0.022387 | -0.115288 |
MP3=FULL | -0.067110 | -0.100453 | |||||||||||||
Coupled Cluster | CCSD(T)=FULL | -0.071001 | -0.018031 | -0.097961 | -0.021164 | -0.106366 | |||||||||
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 | aug-cc-pVDZ | aug-cc-pVTZ |