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Journal of Materials Science: Materials Theory
Fig. 8 | Materials Theory

Fig. 8

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

Fig. 8

Intrinsic reaction coordinate (IRC) calculations for the ethene + Cl2 → 1,2-dichloroethane addition reaction from periodic plane-wave DFT calculations and non-periodic Gaussian DFT calculations. Results using Wannier and filtered periodic exact exchange kernels are shown for the plane-wave hybrid-DFT PBE0 calculations. The hybrid-DFT PBE0 calculations contain 0.25 exact exchange. One transition state (TS1) was found with the DFT PBE calculations, and two different transition states (TS1 and TS2) were found in the hybrid-DFT PBE0 calculations. The geometries are illustrated as TS1 and TS2 for the two different transition states

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