Este archivo ha sido creado el 28-07-2025 por Carmen Jimenez Calzado
 

GENERAL INFORMATION
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1. Dataset title:
Dataset relative to a theoretical study of the potential as molecular quantum-dot
cellular automata of a mixed-valence Ru2 complex deposited on a Au(111) surface,
 published in Inorg. Chem. Front., 2023,10, 2484. DOI: 10.1039/d2qi02647c




2. Authorship:

	Name:Carmen Jimenez Calzado
	Institution: Universidad de Sevilla
	Email:calzado@us.es
	ORCID: 0000-0003-3841-7330

        Name: Nicolas Montenegro Pohlhammer
	Institution: Universidad de Sevilla
	Email:n.montenegro@us.es
	ORCID: 0000-0003-3574-2955

	Name: Carlos M. Palomino
	Institution: Universidad de Sevilla
	Email: carlosmpal@hotmail.com>
	ORCID: 

       



DESCRIPTION
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1. Dataset language: 
english


2. Abstract:. The dataset contains the study of the functionality as quantum-dot cellular automata of a mixed-valence Ru2 deposited on Au(111)
surface. The dataset contains the optimized geometries of the deposited molecule and gas-phase molecule, and the input data for CASSCF calculations with ORCA code. 

3. Keywords: 
quantum-dot cellular automata; DFT calculations; CASSCF calculations


4. Date of data collection (fecha única o rango de fechas):
15-02-2023 

5. Publication Date:
30-07-2025

6. Grant information:

	Grant Agency: MICIU/AEI/10.13039/501100011033/FEDER/UE
	Grant Number: PID2021-127674NB-I00

	Grant Agency: MICIU/AEI/10.13039/501100011033/FEDER/UE
	Grant Number: PGC2018-101689-B-I00 

7. Geographical location/s of data collection:



ACCESS INFORMATION
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1. Creative Commons License of the dataset:
 CC BY-NC-ND 


2. Dataset DOI:
https://doi.org/10.12795/11441/175832


3. Related publication:
Inorg. Chem. Front., 2023,10, 2484. DOI: 10.1039/d2qi02647c


4. Link to related datasets:

	DOI/URL: 



VERSIONING AND PROVENANCE
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1. Last modification date:


2. Were data derived from another source?:


3. Additional related data not included in this dataset:


METHODOLOGICAL INFORMATION
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The optimized geometries of the isolated and deposited molecules result from ORCA and SIESTA calculations, respectively. 


1. Description of the methods used to collect and generate the data:


2. Data processing methods:

3. Software or instruments needed to interpret the data:

4. Information about instruments, calibration and standards:


5. Environmental or experimental conditions:


6. Quality-assurance procedures performed on the data:



FILE OVERVIEW 
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1. Explain the file naming conversion,:
Data files for the optimized geometries of the isolated and deposited molecule, and CASSCF inputs for the study of the electric field effects and quantum-dot celular automata funcionality.

2. File list:

	File name: Ru2_Au111_OPT.FINAL.xyz
        Description: geometries for the deposited molecule on Au111 surface

	File name: CAS.2roots.deposited.inp
	Description: input files for ORCA calculations of the two lowest CASSCF solutions of the molecule with the deposited geometry

	File name: CAS.2roots.isolated.inp
	Description: input files for ORCA calculations of the two lowest CASSCF solutions of the molecule with the isolated geometry

        File_name: CAS.2molecules.14.8.inp
	Description: input files ORCA calculations of the dimer containing two face-to-face Ru2 molecules, to prove the quantum-dot celular automata functionality.



3. Relationship between files:


4. File format:
tex files

5. If the dataset includes multiple files, specify the directory structure and relationships between the files: