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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 | -0.003643 | -0.013603 | -0.013603 | -0.011030 | -0.039581 | -0.040558 | -0.041480 | -0.149795 | -0.150722 | -0.063581 | -0.136369 | -0.019942 | -0.123995 |
MP3=FULL | -0.039105 | -0.056564 | ||||||||||||
Coupled Cluster | CCSD=FULL | -0.038693 | -0.142663 | -0.018352 | -0.127362 | |||||||||
CCSD(T)=FULL | -0.039186 | |||||||||||||
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 |