Description

Project reports the aromaticity in the intermetalloid cluster [Pd3Sn8Bi6]4−.

OCLC

1259528307

Document Type

Dataset

DCMI Type

Dataset

File Format

.zip, .txt, .log, .in, .out

Viewing Instructions

Files will need to be unzipped. The.log files could be viewed through simple text editors. Visualization is available through majority of the molecular graphics codes (e.g. Chemcraft).

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 com.

Referenced by

Fedik, N., Kulichenko, M., & Boldyrev, A. I. (2019). Two names of stability: Spherical aromatic or superatomic intermetalloid cluster [Pd3Sn8Bi6]4−. Chemical Physics, 522, 134–137. https://doi.org/10.1016/j.chemphys.2019.02.015

Language

eng

Code Lists

N/A

Comments

49 files included, zip[ped into their original directories. Chemical bonding analysis files (AdNDP), structure optimization files.

Disciplines

Chemistry

License

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

Identifier

https://doi.org/10.26078/xe99-sa13

Checksum

0e951eb4db4478c2e1941b8d0aab1a14

Additional Files

README.txt (2 kB)
MD5: f33817901573b9a557e05c87e7b34941

full_cluster_AdNDP_bodning.zip (5828 kB)
MD5: f1143b9560ff69dc5cc0c28da4cf699e

hollow_cage_no_Pd3_AdNDP_bonding.zip (36617 kB)
MD5: 1e86ea579495489f40997aefb9fd326e

cage.log (466 kB)
MD5: 95469d087f598f517ffa0cfe7fa03d15

cage_PBE0.log (609 kB)
MD5: e0222c59430c1bed9ca5769eaee24041

full_cluster_opt_freq_MN15L.log (680 kB)
MD5: f1143b9560ff69dc5cc0c28da4cf699e

Pd3.log (103 kB)
MD5: 2bd8f6ce0452a1e49add475b9c3d270a

Pd3_PBE0.log (161 kB)
MD5: 7b9aee350a2a385909890fc4f3736602

Included in

Chemistry Commons

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