Data from: Boron-Made N2: Realization of a BB Triple Bond in the B2Al3- Cluster

Creators

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

Description

Project reports B2Al3- cluster, which mimics triple bond N2 molecule.

Author ORCID Identifier

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

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

OCLC

1259529172

Document Type

Dataset

DCMI Type

Dataset

File Format

.zip, .txt, .log, .in, .out, .data, .inp, .int, .wfx, .cap,.exout,.mgp, .mgpvix, .sum, .sumviz, tif, chk, .com, .fchk. ,gbw, .prop

Viewing Instructions

Files will need to be unzipped. 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.

Publication Date

6-29-2021

Funder

NSF, Division of Chemistry (CHE)

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

Fedik, N., Mu, C., Popov, I. A., Wang, W., Wang, J., Wang, H., Bowen, K. H., Boldyrev, A. I., & Zhang, X. (2020). Boron‐Made N 2: Realization of a B≡B Triple Bond in the B 2 Al 3 − Cluster. Chemistry – A European Journal, 26(36), 8017–8021. https://doi.org/10.1002/chem.202001159

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 bondin analysis)

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/10.26078/8XGR-CY14

Recommended Citation

Boldyrev, A. I., & Fedik, N. (2021). Data from: Boron-Made N2: Realization of a BB Triple Bond in the B2Al3- Cluster. Utah State University. https://doi.org/10.26078/8XGR-CY14

Checksum

edcdaad2c9cfe2d71ff933576e010400