Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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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 | ||
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Moller Plesset perturbation | MP2=FULL | -0.000546 | -0.013164 | -0.027632 | -0.017141 | -0.047818 | -0.047817 | -0.050409 | -0.500306 | -0.500306 | -0.125061 | -0.020806 | -0.120080 | -0.025777 | -0.134357 |
Coupled Cluster | CCSD(T)=FULL | -0.045511 | -0.019012 | -0.115429 | -0.023848 | -0.016848 | |||||||||
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 |