README FILE FOR Anion Binding in Solution: Beyond the Electrostatic Regime.
Created by:
Amar Flood
800 East Kirkwood Ave.
Bloomington, IN 47405
aflood@indiana.edu
URI: http://hdl.handle.net/2022/21240
DOI: https://doi.org/10.5967/K8C8276G 
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FILE LIST
Figure 1A Tz.txt
Figure 1A Tz-Cl.txt
Figure 3B.txt
Figure 3C.txt
Figure 3D.txt
Figure 3E.txt
Figure 3F.txt
Figure 4A.txt
Figure 4B.txt
Figure 4C.txt
Figure 4D.txt
Figure 5A.txt
Figure 6A.txt
Figure S1 Tz-C1.txt
Figure S1 Tz-C2h-ew.txt
Figure S1 Tz-C2h-ns.txt
Figure S1 Tz-D2.txt
Figure S2 Tz-C1-Acetone.txt
Figure S2 Tz-C1-Chloroform.txt
Figure S2 Tz-C1-DCM.txt
Figure S2 Tz-C1-DMSO.txt
Figure S2 Tz-C1-MeCN.txt
Figure S2 Tz-C2h-ew-Acetone.txt
Figure S2 Tz-C2h-ew-Chloroform.txt
Figure S2 Tz-C2h-ew-DCM.txt
Figure S2 Tz-C2h-ew-DMSO.txt
Figure S2 Tz-C2h-ew-MeCN.txt
Figure S2 Tz-C2h-ns-Acetone.txt
Figure S2 Tz-C2h-ns-Chloroform.txt
Figure S2 Tz-C2h-ns-DCM.txt
Figure S2 Tz-C2h-ns-DMSO.txt
Figure S2 Tz-C2h-ns-MeCN.txt
Figure S2 Tz-C2v-Acetone.txt
Figure S2 Tz-C2v-Chloroform.txt
Figure S2 Tz-C2v-DCM.txt
Figure S2 Tz-C2v-DMSO.txt
Figure S2 Tz-C2v-MeCN.txt
Figure S2 Tz-D2-Acetone.txt
Figure S2 Tz-D2-Chloroform.txt
Figure S2 Tz-D2-DCM.txt
Figure S2 Tz-D2-DMSO.txt
Figure S2 Tz-D2-MeCN.txt
Figure S3a Tz-Acetone.txt
Figure S3b Tz-MeCN.txt
Figure S3c Tz-DMSO.txt
Figure S9 TEA C1-a.txt
Figure S9 TEA C1-b.txt
Figure S9 TEA D2.txt
Figure S9 TEA S4.txt
Figure S9 TEACl C1-a.txt
Figure S9 TEACl C1-b.txt
Figure S9 TEACl C1-c.txt
Figure S9 TEACl Cs.txt
Figure S49a Tz2Cl.txt
Figure S49b Tz2Cl.txt
Figure S50a Tz2Cl.txt
Figure S50b Tz2Cl.txt
Figure S53 TzCl-H2O.txt
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FILE INFORMATION
All data are organized and named after their figure numbers in the main text or the supplemental information. The .txt files contain (1) xyz coordinates for all computatoinally optimized geometries of chemical structures, and (2) raw data associated with the figures in the main text.

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RESEARCH/ QUESTION(S) and/or METHODOLOGY
This collection of data is associated with the manuscript titled "Anion binding in solution: Beyond the electrostatic regime" by Flood research group in the department of chemistry. DOI: TBD

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DATA-SPECIFIC INFORMATION
The xyz coordinates can be readily used by any structural modeling software. The way in which other raw data are generated can be found in the manuscript and its supplemental information.

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CHANGELOG
Change all Fig to Figure
Fig 2D First Trajectories.txt Delete
Fig 2D Second Trajectories.txt Delete
Fig 5.txt to Figure 5A.txt
Fig 6.txt to Figure 6A.txt
All Figure S66 items become Figure S3
All Figure S5 items become Figure S9
All Figure S45 items become Figure S49 
All Figure S46 items become Figure S50 
All Figure S49 items become Figure S53
The title for the manuscript is updated to "Anion binding in solution: Beyond the electrostatic regime" 
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COPYRIGHT & LICENSING INFORMATION
All rights reserved. All citations must be directed to the original journal publication as well as a link to this IUScholarWorks repository. Any question should be addressed to Professor Amar Flood (aflood@indiana.edu).

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LIMITATIONS
There is no limitation to the concept examined in this manuscript. The limitations of the model, however, are discussed in the conclusion part of the main text.