Dataset Title: Data from: Spherical aromaticity in inorganic chemistry

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: Maksim Kulichenko
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: mbkulichenko@gmail.com
e. ORCiD ID: 0000-0002-6194-3008

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

Abstract:  Chapter "14 - Spherical aromaticity in inorganic chemistry" in a book "Aromaticity - Modern Computational Methods and Applications"

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

Description of files: [(BU)3PAu]4_2+_MOs - MOs of [(BU)3PAu]4_2+. [(BU)3PAu]4_2+_nbo - NBO analysis of [(BU)3PAu]4_2+. [C6(SeMe)6]2+_nbo - NBO analysis of [C6(SeMe)6]2+. C10H12_2+_nbo - NBO analysis of C10H12_2+. C60_10+_opt_MOs - MOs of C60_10+ fullerene. H4_opt_freq_nbo - optimization and NBO analysis of H4 cluster. H6_opt_freq_nbo - optimization and NBO analysis of H6 cluster. H8_opt_freq_nbo - optimization and NBO analysis of H8 cluster.

Definition of acronyms, codes, and abbreviations: N/A

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: N/A

Publications that cite or use this data: Kulichenko, M., Fedik, N., Tkachenko, N. V., Muñoz-Castro, Á., Sun, Z.-M., & Boldyrev, A. I. (2021). Spherical aromaticity in inorganic chemistry. In Aromaticity (pp. 447–489). Elsevier. https://doi.org/10.1016/B978-0-12-822723-7.00014-5

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