This dataset includes all data used in the manuscript "Is a Single Conformer Sufficient to Describe the Reorganization Energy of Amorphous Organic Transport Materials?" 
by J. Terence Blaskovits, Kun-Han Lin, Raimon Fabregat, Iwona Swiderska, Helene Wu and Clemence Corminboeuf.



NOTE:

1. To reduce the size of the compressed file, in some cases only the output or input files have been preserved.
2. See the paper Supporting Information (SI) for all computational details.
3. Please contact jacob.blaskovits@epfl.ch or kun-han.lin@epfl.ch for further questions.



In this dataset is found the following:

0-REMD-DFTB  
	XXX.xyz contains canonical sampling at 300K of each of the molecules discussed in the paper: 4.E06 structures for o-TPA and 2.E06 for the rest generated using replica exchange molecular dynamics.
	dftb_in.hsd is a sample of the input file used to perform the electronic computations with DFTB+
	input.xml is a sample of the input file for the I-Pi software to perform the replica exchange computations

1-500_DFT_CONFORMERS  
	contains the DFT outputs of nN, cN, cC and nC computations for the calculation of reorganization energy using the 4-point method for the 500 geometries extracted from REMD-DFTB of each compound

2-NORMAL_MODE_ANALYSIS  
	contains the Dushin outputs for the evaluation of reorganization energy using normal mode analysis of one compound from each labelled cluster

3-REMD-GAFF  
	contains the setup of replica exchange molecular dynamics for o-TPA using the general AMBER force field 

4-EMBEDDING
	contains the GROMACS and QM/MM setup for simulation of the bulk morphologies of the D ('no-agg') and E ('agg') clusters of o-TPA