Description

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

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

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

Identifier

https://doi.org/10.26078/8XGR-CY14

Checksum

edcdaad2c9cfe2d71ff933576e010400

Additional Files

README.txt (2 kB)
MD5: fb231ba7f08ee19710c5c49be5803514

0_IsoI_global_minimum_VDE_Bonding.zip (10599 kB)
MD5: f85f89f2d452a1d6eda5b01274bfffa8

1_IsoII_VDE_Bonding.zip (1491 kB)
MD5:f 85f89f2d452a1d6eda5b01274bfffa8

2_lowest_isomers_CCSDT_aug_ccpwCVTZ_full_e_correlation.zip (47 kB)
MD5: f73b2537f918ee598c1d33f9cb92e026

3_N2.zip (100 kB)
MD5: ded112f5bf5954a1ae942b5ade02e46f

4_B2Al3-_singlet_GM_search_Coalescence_Kick.zip (181382 kB)
MD5: 2786127c51e180a3bd46d19cbe1c8b8c

5_B2Al3-_triplet_GM_search_Coalescence_Kick.zip (290431 kB)
MD5: 3eb1e960b0ef6f80dfb5eee4b576095c

Included in

Chemistry Commons

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