Description

Project provides additional discussion on NaBH3- cluster and answers questions raised in the Comment.

Author ORCID Identifier

https://orcid.org/0000-0002-8277-3669

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

OCLC

1259529142

Document Type

Dataset

DCMI Type

Dataset

File Format

.zip, .txt, xlsx, .com, .log, .ipynb, .wfx

Viewing Instructions

Files need to be unzipped.

Publication Date

6-28-2021

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. (2020). Reply to the Comment on “Realization of Lewis Basic Sodium Anion in the NaBH 3 − Cluster.” Angewandte Chemie International Edition, 59(23), 8760–8764. https://doi.org/10.1002/anie.202005259

Language

eng

Code Lists

CC or CCSD or UCCSD(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)

Comments

482 files included, zipped into their original directories. Chemical bonding analysis files (AdNDP, AIM), structure optimization files.

License

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

Checksum

40c435d02081eb3de876a36c0d025efa

Additional Files

README.txt (2 kB)
MD5: 0910d2df571a4864fba94cf0f1896ad9

0_NaBH3-_dissociation_BP86_Figure1.zip (870 kB)
MD5: 6453e21cbe5fc473b3450f11fc4bcff5

1_NaBH3-_dissociation_M06L_Figure1.zip (1001 kB)
MD5: 5d5cb60fd2e28a0570a24caf92b8a15b

2_NaBH3-_dissociation_CAS_4x4_Figure2.zip (2674 kB)
MD5: 9d19eae3db25c7a33633c09135896390

3_NaBH3-_dissociation_UCSSDT_Figure2.zip (1543 kB)
MD5: e7133f7411f2fcb122e3909ef61fb07d

F2.zip (105 kB)
MD5: 9cbdf19f6443d003740a8d63ef5b2241

NaBH2.zip (296 kB)
MD5: c8691d51be363b163684459508384504

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