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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) | TZVP | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | -0.001962 | -0.010299 | -0.010299 | -0.007482 | -0.024921 | -0.025952 | -0.026773 | -0.112204 | -0.113014 | -0.047389 | -0.102425 | -0.014559 | -0.089394 | -0.016924 |
MP3=FULL | -0.024318 | -0.044405 | |||||||||||||
Coupled Cluster | CCSD(T)=FULL | -0.024364 | -0.106989 | -0.013533 | -0.040061 | -0.015873 | |||||||||
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 |