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 | -0.002206 | -0.008298 | -0.008298 | -0.006675 | -0.019273 | -0.025377 | -0.025796 | -0.088301 | -0.094272 | -0.041089 | -0.012626 | -0.078191 | -0.014652 | -0.098237 |
MP3=FULL | -0.028881 | -0.034797 | |||||||||||||
Coupled Cluster | CCSD(T)=FULL | 2.665981 | -0.011799 | -0.056277 | -0.013785 | -0.096534 | |||||||||
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 |