Dataset Title: Data from: Reply to the Comment on “Realization of Lewis Basic Sodium Anion in the NaBH3- Cluster”

Name and contact information of PI:
a. Name: Alexander I. Boldyrev
b. Institution: Utah State University
c. Address: Department of Chemistry and Biochemistry, Utah State University, 0300 Old Main Hill, Logan, Utah 84322, USA
d. Email: a.i.boldyrev@usu.edu
e. ORCiD ID: 0000-0002-8277-3669

Name and contact information of Co-PI:
a. Name: Nikita Fedik
b. Institution: Utah State University
c. Address: Department of Chemistry and Biochemistry, Utah State University, 0300 Old Main Hill, Logan, Utah 84322, USA
d. Email: nikita.fedik@aggiemail.usu.edu, fediknikita@gmail.com
e. ORCiD ID: 0000-0002-6869-7268

Funding source: NSF, Division of Chemistry (CHE) 1664379

Abstract: Project provides additional discussion on NaBH3- cluster and answers questions raised in the Comment.   

Brief description of collection and processing of data: This data has been extensively used and discussed in the publucation listed below.

Description of files (names, or if too numerous, number of files, file type(s): 482 files included, zipped into their original directories. Chemical bonding analysis files (AdNDP, AIM), structure optimization files.

Definition of acronyms, codes, and abbreviations:
CC or CCSD or UCCSD(T) - coupled cluster level of theory (see particular log to determine exact level functional/basis set)
EOM - euqtion of motion (usually in coupled cluster approach)
AdNDP - Adaptive Natural Density Partitioning (code for bonding analysis) 

Description or definition any other unique information that would help others use your data: N/A

Descriptions of parameters/variables: N/A

Special software required to use data: .log files could be viewed through simple text editors. 
Visualization is available through majority of the molecular graphics codes (e.g. Chemcraft).
Results of AIM analysis could be visualized in AIMAll suite. 

Publications that cite or use this data: Liu, G., Fedik, N., Martinez‐Martinez, C., Ciborowski, S. M., Zhang, X., Boldyrev, A. I., & Bowen, K. H. (2020). Reply to the Comment on “Realization of Lewis Basic Sodium Anion in the NaBH 3 − Cluster.” Angewandte Chemie International Edition, 59(23), 8760–8764. https://doi.org/10.1002/anie.202005259

This is original data, and not derived from another source.