README file
Data Set Title: “Dataset of Combined Computational-Experimental Study of Ru(0)-Catalyzed Guerbet Reaction”
Data Set Authors: Francesco Calcagno (Department of Industrial Chemistry “Toso Montanari”, University of Bologna, via Piero Gobetti 85, 40129 Bologna, Italy; Center for Chemical Catalysis – C3, University of Bologna, via Piero Gobetti 85, 40129 Bologna, Italy), https://orcid.org/0000-0002-0986-4425; Cristiana Cesari (Department of Industrial Chemistry “Toso Montanari”, University of Bologna, via Piero Gobetti 85, 40129 Bologna, Italy; Center for Chemical Catalysis – C3, University of Bologna, via Piero Gobetti 85, 40129 Bologna, Italy), https://orcid.org/0000-0003-2595-2078;  Anna Gagliardi (Department of Industrial Chemistry “Toso Montanari”, University of Bologna, via Piero Gobetti 85, 40129 Bologna, Italy; Center for Chemical Catalysis – C3, University of Bologna, via Piero Gobetti 85, 40129 Bologna, Italy), https://orcid.org/0000-0002-4311-5671; Alessandro Messori (Department of Industrial Chemistry “Toso Montanari”, University of Bologna, via Piero Gobetti 85, 40129 Bologna, Italy; Center for Chemical Catalysis – C3, University of Bologna, via Piero Gobetti 85, 40129 Bologna, Italy), https://orcid.org/0000-0003-2445-0914; Andrea Piazzi (Department of Industrial Chemistry “Toso Montanari”, University of Bologna, via Piero Gobetti 85, 40129 Bologna, Italy; Center for Chemical Catalysis – C3, University of Bologna, via Piero Gobetti 85, 40129 Bologna, Italy), https://orcid.org/0000-0001-9498-6103; Filippo Tamassia (Department of Industrial Chemistry “Toso Montanari”, University of Bologna, via Piero Gobetti 85, 40129 Bologna, Italy) https://orcid.org/0000-0003-4145-7827; Marco Garavelli (Department of Industrial Chemistry “Toso Montanari”, University of Bologna, via Piero Gobetti 85, 40129 Bologna, Italy), https://orcid.org/0000-0002-0796-289X; Fahmi Himo (Department of Organic Chemistry, Arrhenius Laboratory, Stockholm University, SE-106 91 Stockholm, Sweden), https://orcid.org/0000-0002-1012-5611; Rita Mazzoni (Department of Industrial Chemistry “Toso Montanari”, University of Bologna, via Piero Gobetti 85, 40129 Bologna, Italy; Center for Chemical Catalysis – C3, University of Bologna, via Piero Gobetti 85, 40129 Bologna, Italy), https://orcid.org/0000-0002-8926-9203; Ivan Rivalta (Department of Industrial Chemistry “Toso Montanari”, University of Bologna, via Piero Gobetti 85, 40129 Bologna, Italy; Center for Chemical Catalysis – C3, University of Bologna, via Piero Gobetti 85, 40129 Bologna, Italy; ENSL, CNRS, Laboratoire de Chimie UMR 5182, 46 Allée d'Italie, 69364 Lyon France), https://orcid.org/0000-0002-1208-602X.  

Data Set Contact Persons: Fahmi Himo (Department of Organic Chemistry, Arrhenius Laboratory, Stockholm University, SE-106 91 Stockholm, Sweden), https://orcid.org/0000-0002-1012-5611,  fahmi.himo@su.se; Rita Mazzoni (Department of Industrial Chemistry “Toso Montanari”, University of Bologna, via Piero Gobetti 85, 40129 Bologna, Italy; Center for Chemical Catalysis – C3, University of Bologna, via Piero Gobetti 85, 40129 Bologna, Italy), https://orcid.org/0000-0002-8926-9203, rita.mazzoni@unibo.it;  Ivan Rivalta (Department of Industrial Chemistry “Toso Montanari”, University of Bologna, via Piero Gobetti 85, 40129 Bologna, Italy; Center for Chemical Catalysis – C3, University of Bologna, via Piero Gobetti 85, 40129 Bologna, Italy; ENSL, CNRS, Laboratoire de Chimie UMR 5182, 46 Allée d'Italie, 69364 Lyon France), https://orcid.org/0000-0002-1208-602X, i.rivalta@unibo.it.
Data Set License: this data set is distributed under a Creative Commons Attribution 4.0 International (CC BY 4.0) license, https://creativecommons.org/licenses/by/4.0/
Publication Year: 2024
Project Info: 
•	ALCOVAL (“Biomass-derived alcohols and polyols valorization and use by dehydrogenation/hydrogenation reactions promoted by bifunctional, proton-responsive homogeneous catalysts”), funded by Italian Ministry of Education, PRIN 2022 funding programme, project code 20225N5T5B, CUP code J53D23008500006. 
•	Project 2019-04010, founded by Swedish Research Council.
Data set Contents
The data set consists of:
•	1 file containing numerical data
“CCESRu0CGR_2024_CartesianCoordStationaryPoints.txt”
•	1 README file in .rtf format
“CCESRu0CGR_2024_README.rtf”

Data set Documentation
Abstract
The present dataset contains data collected in order to computationally disclose the reaction mechanism of the Guerbet reaction in the presence of a Ru(0)-NHC catalyst and NaEtO as co-catalyst. The dataset is composed by cartesian coordinates of optimized geometries of the stationary points characterized with the density functional theory (DFT) calculations. 

Content of the file 
File CCESRu0CGR_2024_CartesianCoordStationaryPoints.txt contains the cartesian coordinates of the stationary points characterized computationally using DFT calculations.

File specifics
Cartesian coordinates can be opened with different software, e.g. Avogadro. Coordinates are reported with the following format: the first row contains the label of the stationary point, while the next lines are organized in four columns “S x y z”, where S is the symbol of the element of the i-th atom, and x y z are the cartesian coordinates of that atom.

Notes 
The cartesian coordinates, as provided in the present dataset, allow the reader to reproduce any computational data.

Methodologies 
All density functional theory (DFT) calculations were performed using the B3LYP exchange-correlation functional,1–5 as implemented in the Gaussian16 software package.6 Geometry optimizations were carried out in gas-phase using the 6-31G(d,p) basis set7 for the H, C, N, O and Na elements, while the LANL2DZ basis set with pseudopotential8 for was used for the Ru element. The nature of stationary points as minima (no imaginary frequencies) or transition states (one imaginary frequency) was characterized computing analytical frequencies at the same level of theory used for geometry optimizations. A manual conformational analysis was done for each stationary point in order to locate the conformer with the lowest energy. The influence of the inclusion of solvent and dispersion effects during the geometry optimizations was investigated by re-optimizing the geometries of stationary points along the main reaction steps with the B3LYP-D3 functional and in the presence of implicit solvent, using a polarizable continuum model (PCM)9 for the ethanol.
The final energies reported in the present work were obtained by single-point calculations with larger basis set, i.e. 6-311+G(2d,2p),10–13 the H, C, N, O and Na elements, and LANL2DZ basis set the Ru element. Corrections for dispersion effects using the Grimme-D3 dispersion scheme,14 solvation effects using PCM, and thermal effects at 150 °C (the same used for the catalytic experiments) obtained from the frequency calculations were added. 

References
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