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Journal of Materials Science: Materials Theory
Fig. 7 | Materials Theory

Fig. 7

From: A Filon-like integration strategy for calculating exact exchange in periodic boundary conditions: a plane-wave DFT implementation

Fig. 7

DFT (PBE) and hybrid-DFT (PBE0) results for the ethene + Cl2 → 1,2-dichloroethane addition reaction from periodic plane-wave DFT calculations. Representative geometries are illustrated along the pathway. Results using Wannier and filtered periodic exact exchange kernels are shown. The hybrid-DFT PBE0 calculations contain 0.25 exact exchange

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