Data from: Realization of Lewis Basic Sodium Anion in the NaBH3- Cluster

Creators

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

Description

Project reports the first example of dative bond formed by Na- (anion) in a cluster NaBH3-.

Author ORCID Identifier

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

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

OCLC

1259529079

Document Type

Dataset

DCMI Type

Dataset

File Format

.zip, .txt, .out, .log, .com, .gbw, .imp, .prop

Viewing Instructions

Files will need to be unzipped.

Publication Date

1-28-2021

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. (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

Language

eng

Code Lists

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)

Comments

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

Disciplines

Chemistry

License

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

Identifier

https://doi.org/10.26078/w3pt-nq50

Recommended Citation

Boldyrev, A. I., & Fedik, N. (2021). Data from: Realization of Lewis Basic Sodium Anion in the NaBH3- Cluster. Utah State University. https://doi.org/10.26078/W3PT-NQ50

Checksum

4ce46ef11cd06bba87f1fd581606fc4e