Data for: Molecular modeling and simulation of some efficient charge transfer materials using density functional theory.

Published: 09-12-2019| Version 1 | DOI: 10.17632/kp86gf6spb.1
Contributors:
Shamoon Siddiqui,
Mohammad Margub Abdullah

Description

These are the output files for the three molecular systems namely, Tetracyanoquinodimethane (TCNQ)-σ-Pentacene, Tetracyanoquinodimethane (TCNQ)-σ-Coronene and Tetracyanoquinodimethane (TCNQ)-σ-Diphenylpentacene modeled in this study.

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