Fig. 4: The establishment of the descriptor for NoCLs. | Nature Communications

Fig. 4: The establishment of the descriptor for NoCLs.

From: A molecular descriptor of intramolecular noncovalent interaction for regulating optoelectronic properties of organic semiconductors

Fig. 4

a The geometrical parameters of the computational model. b The correlation between E(2) and S with fitted line at B3LYP(D3)/6-31 G + (d) level for 36 compounds. c, d The E(2) versus S at different theory levels based on the optimized geometries with fitted lines by B3LYP(D3)/def2-TZVP and ωB97XD/def2-TZVP, respectively, for 11 compounds with apparent noncovalent interactions.

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