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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 | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | -0.003069 | -0.011778 | -0.011778 | -0.009532 | -0.126330 | -0.131888 | -0.056082 | -0.017768 | -0.109806 | ||||
MP3=FULL | -0.037625 | -0.051589 | ||||||||||||
MP4=FULL | 0.017375 | -0.032653 | -0.127242 | -0.013824 | -0.076016 | |||||||||
B2PLYP=FULL | -0.000946 | -0.003533 | -0.003533 | -0.002851 | -0.010358 | -0.010464 | -0.010659 | -0.037462 | -0.037744 | -0.016163 | -0.034163 | -0.005252 | -0.031554 | |
Coupled Cluster | CCSD(T)=FULL | -0.016090 | ||||||||||||
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 |