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) | TZVP | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | aug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | -0.000727 | -0.007225 | -0.007225 | -0.004548 | -0.013302 | -0.013704 | -0.014400 | -0.075354 | -0.075692 | -0.031777 | -0.068729 | -0.009327 | -0.056394 | -0.010993 | -0.064733 |
MP3=FULL | -0.012635 | -0.022091 | ||||||||||||||
Coupled Cluster | CCSD(T)=FULL | -0.012668 | -0.070985 | -0.008582 | -0.056931 | -0.010233 | -0.065859 | |||||||||
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | TZVP | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | aug-cc-pVTZ |