Archive Meta Data

Author(s)

Jan H Jensen and Maria H Rasmussen

Title

RMSD_PP_DATA

Description

Data for "Rasmussen MH, Jensen JH. 2020. Fast and automatic estimation of transition state structures using tight binding
quantum chemical calculations. PeerJ Physical Chemistry 2:e15"

The data files contain the following information:


- runi_ts_guess_structures.tar.gz contains TS guess structures obtained by the RMSD-PP and GFN2-xTB method in this study during the ith run.

- reactions_am.txt contains atom mapped reaction SMILES

- dft_ts_structures.tar.gz contains DFT TS structures for the 89 TSs found in this study as well as the two TSs found by Zimmerman which were not found by the presented procedure.

- reactant_product_structures.tar.gz contains the reactant and product structures used as input structures (all 105 obtained from the work of Zimmerman 
  (Zimmerman P, 2013, Journal of Chemical Theory and Computation 9(7):3043–3050)