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 | -0.000542 | -0.012771 | -0.034307 | -0.025511 | -0.070315 | -0.070561 | -0.072867 | -0.857005 | -0.857237 | -0.197884 | -0.024672 | -0.141122 | -0.030826 | -0.157321 |
MP3=FULL | -0.065600 | -0.106000 | |||||||||||||
Coupled Cluster | CCSD(T)=FULL | -0.067227 | -0.022679 | -0.092155 | -0.028644 | -0.143642 | |||||||||
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 |