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

Creators

Alexander I. Boldyrev, Utah State UniversityFollow
Nikita Fedik, Utah State UniversityFollow

Description

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

Author ORCID Identifier

Alexander I. Boldyrev https://orcid.org/0000-0002-8277-3669

Nikita Fedik https://orcid.org/0000-0002-6869-7268

OCLC

1259529142

Document Type

Dataset

DCMI Type

Dataset

File Format

.zip, .txt, xlsx, .com, .log, .ipynb, .wfx

Viewing Instructions

Files need to be unzipped.

Publication Date

6-28-2021

Funder

NSF, Division of Chemistry (CHE) 1664379

Publisher

Utah State University

Award Number

NSF, Division of Chemistry (CHE) 1664379

Award Title

Deciphering Delocalized Bonding in Excited States, Solvated Species and Novel 0-, 1-, 2-, and 3-Dimensional Chemical Systems

Methodology

See the README.txt file.

Referenced by

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

Language

eng

Code Lists

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)

Comments

482 files included, zipped into their original directories. Chemical bonding analysis files (AdNDP, AIM), structure optimization files.

License

This work is licensed under a Creative Commons Attribution 4.0 License.

Recommended Citation

Boldyrev, A. I., & Fedik, N. (2021). Data from: Reply to the Comment on “Realization of Lewis Basic Sodium Anion in the NaBH3- Cluster”. Utah State University. https://doi.org/10.26078/67JN-5J51

Checksum

40c435d02081eb3de876a36c0d025efa