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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
You are here: Calculated > Energy > Correlation > Full vs Frozen core energies |
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 | -0.001459 | -0.022054 | -0.059788 | -0.024527 | -0.073645 | -0.073645 | -0.077931 | -0.586843 | -0.586843 | -0.185333 | -0.035659 | -0.202295 | -0.044184 | -0.219274 |
MP3=FULL | -0.068172 | -0.114284 | |||||||||||||
Coupled Cluster | CCSD(T)=FULL | -0.071131 | -0.032451 | -0.192066 | -0.040684 | -0.208070 | |||||||||
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 |