Dataset Title: Data from: 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 reports the first example of dative bond formed by Na- (anion) in a cluster NaBH3-.  

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): 25615 files included, zipped into their original directories. Chemical bonding analysis files (AdNDP, AIM), structure optimization files, VDEs calculations.

Definition of acronyms, codes, and abbreviations:
GM - global minimum
GM_search - exploration of potential energy surface by stochastic sampling (e.g. using Coalescence Kick code)
VDE - vertical detachment energies (of electron, usually from anionic form)
DFT - Density Functional Theory (see particular log to determine exact functional/basis set)
CC or CCSD or CCSD(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) 
full_e_cor or full_e_correlation - full electronic correlation (including core electrons) was enbaled (window=full in Gaussian16)

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: 
The .log files could be viewed through simple text editors. 
Visualization is available through majority of the molecular graphics codes (e.g. Chemcraft).
Results os AIM analyses 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. (2019). Realization of Lewis Basic Sodium Anion in the NaBH 3 − Cluster. Angewandte Chemie International Edition, 58(39), 13789–13793. https://doi.org/10.1002/anie.201907089

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