Description

Chapter "14 - Spherical aromaticity in inorganic chemistry" in a book "Aromaticity - Modern Computational Methods and Applications"

OCLC

1259529425

Document Type

Dataset

DCMI Type

Dataset

File Format

.zip, .txt, .log

Viewing Instructions

Files can be downloaded as a single /zip file or individually.

Publication Date

6-30-2021

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

Referenced by

Kulichenko, M., Fedik, N., Tkachenko, N. V., Muñoz-Castro, Á., Sun, Z.-M., & Boldyrev, A. I. (2021). Spherical aromaticity in inorganic chemistry. In Aromaticity (pp. 447–489). Elsevier. https://doi.org/10.1016/B978-0-12-822723-7.00014-5

Language

eng

Code Lists

N/A

Comments

File descriptions:
[(BU)3PAu]4_2+_MOs - MOs of [(BU)3PAu]4_2+.

[(BU)3PAu]4_2+_nbo - NBO analysis of [(BU)3PAu]4_2+.

[C6(SeMe)6]2+_nbo - NBO analysis of [C6(SeMe)6]2+.

C10H12_2+_nbo - NBO analysis of C10H12_2+.

C60_10+_opt_MOs - MOs of C60_10+ fullerene.

H4_opt_freq_nbo - optimization and NBO analysis of H4 cluster.

H6_opt_freq_nbo - optimization and NBO analysis of H6 cluster.

H8_opt_freq_nbo - optimization and NBO analysis of H8 cluster.

Disciplines

Chemistry

License

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

Identifier

https://doi.org/10.26078/xk8g-g502

Checksum

aea2443ac6bf08d33e5f93fd4eb5e091

Additional Files

README.txt (2 kB)
MD5: f8b16af343bbf5851025fd9cc426dcdb

[(BU)3PAu]4_2+_MOs.log (11474 kB)
MD5: 55aa085f9a8b420cc533a57e10aacc99

[(BU)3PAu]4_2+_nbo.log (16896 kB)
MD5: 5bc982767c45648c544b62f71ec2ef9a

[C6(SeMe)6]2+_nbo.log (6088 kB)
MD5: 99fda8f3557a9ff2e799e6415fe74526

C10H12_2+_nbo.log (1121 kB)
MD5: 0ffa382e42e91db5761ded32cedd711e

C60_10+_opt_MOs.log (23430 kB)
MD5: 2b27956313d24769ee279acda9746ded

H4_opt_freq_nbo.log (109 kB)
MD5: 3602a15fd7ac629dc1d4cb36970d1b4e

H6_opt_freq_nbo.log (180 kB)
MD5: 1704148d4e0e83813f2adb02d40da826

H8_opt_freq_nbo.log (269 kB)
MD5: 2cb3a41929236458f7b97b93a4e12293

Included in

Chemistry Commons

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