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 | -0.000509 | -0.004212 | -0.004212 | -0.003355 | -0.009530 | -0.010008 | -0.010633 | -0.055593 | -0.056000 | -0.020699 | -0.006685 | -0.040899 | -0.007718 | -0.047037 |
MP3=FULL | -0.009081 | -0.024179 | |||||||||||||
Coupled Cluster | CCSD(T)=FULL | -0.009062 | -0.006125 | -0.015162 | -0.007137 | -0.047441 | |||||||||
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 |