Description

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

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

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

Identifier

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

Checksum

4ce46ef11cd06bba87f1fd581606fc4e

Additional Files

README.txt (2 kB)
MD5: e83961c90afd833e656f5bdf45d96fab

0_NaBH3-_singlet_DFT_GM_search.zip (373544 kB)
MD5: 95f9f8a084c3ac72da070f6833aa0f3f

1_NaBH3-_triplet_DFT_GM_search.zip (232652 kB)
MD5: 08ccc4c0b11a7a563593e3a14f1cff4e

2_NaBH3-_VDEs_AdNDP_dissociation_pathways.zip (4912 kB)
MD5: 70cfd1111a6a38397511d2d84be9a5f8

3_Na-_VDE.zip (22 kB)
MD5: 37f7484fb8b30eb1990d26803527a73f

4_NaBCN3_3.zip (37 kB)
MD5: 59c793b579b47a9e8ff399b2cfd2c963

5_AIM_analyses.zip (7130 kB)
MD5: b438250d64c3cc9ee88c594895578892

Included in

Chemistry Commons

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