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This CP is synthesized under an appropriate acid-base reaction between the gently mortared reagents in the solid state through a solvent-free procedure that avoids the presence of concomitant byproducts. The X-ray crystal structure reveals the occurrence of Zn2 entities connected through carboxylate groups of pmdc, which behave as triconnected nodes, giving rise to six-membered ring-based layers that are piled up through hydrogen bonding interactions. In addition to a routine physico-chemical characterization, the thermal evolution of the compound has been studied by combining thermogravimetric and thermodiffractometric data. The photoluminescence properties are characterized in the solid state and the processes governing the spectra are described using time-dependent density-functional theory (TD-DFT) with two different approaches employing different program packages. The emissive capacity of the material is further analyzed according to the dehydration and decreasing temperature of the polycrystalline sample.<\/jats:p>","DOI":"10.3390\/molecules28155643","type":"journal-article","created":{"date-parts":[[2023,7,26]],"date-time":"2023-07-26T01:09:01Z","timestamp":1690333741000},"page":"5643","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":3,"title":["A Lamellar Zn-Based Coordination Polymer Showing Increasing Photoluminescence upon Dehydration"],"prefix":"10.3390","volume":"28","author":[{"ORCID":"https:\/\/orcid.org\/0000-0001-7073-143X","authenticated-orcid":false,"given":"Oier","family":"Pajuelo-Corral","sequence":"first","affiliation":[{"name":"Departamento de Qu\u00edmica Aplicada, Facultad de Qu\u00edmica, Universidad del Pa\u00eds Vasco\/Euskal Herriko Unibertsitatea (UPV\/EHU), 20018 Donostia, Spain"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Jose Angel","family":"Garc\u00eda","sequence":"additional","affiliation":[{"name":"Departamento de F\u00edsica, Facultad de Ciencia y Tecnolog\u00eda, Universidad del Pa\u00eds Vasco\/Euskal Herriko Unibertsitatea (UPV\/EHU), 48940 Leioa, Spain"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Oscar","family":"Castillo","sequence":"additional","affiliation":[{"name":"Departamento de Qu\u00edmica Org\u00e1nica e Inorg\u00e1nica, Facultad de Ciencia y Tecnolog\u00eda, Universidad del Pa\u00eds Vasco\/Euskal Herriko Unibertsitatea (UPV\/EHU), 48940 Leioa, Spain"},{"name":"BCMaterials, Basque Center for Materials, Applications and Nanostructures, UPV\/EHU Science Park, 48940 Leioa, Spain"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-8827-0384","authenticated-orcid":false,"given":"Antonio","family":"Luque","sequence":"additional","affiliation":[{"name":"Departamento de Qu\u00edmica Org\u00e1nica e Inorg\u00e1nica, Facultad de Ciencia y Tecnolog\u00eda, Universidad del Pa\u00eds Vasco\/Euskal Herriko Unibertsitatea (UPV\/EHU), 48940 Leioa, Spain"},{"name":"BCMaterials, Basque Center for Materials, Applications and Nanostructures, UPV\/EHU Science Park, 48940 Leioa, Spain"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-4815-1794","authenticated-orcid":false,"given":"Claudio","family":"Mendicute-Fierro","sequence":"additional","affiliation":[{"name":"Departamento de Qu\u00edmica Aplicada, Facultad de Qu\u00edmica, Universidad del Pa\u00eds Vasco\/Euskal Herriko Unibertsitatea (UPV\/EHU), 20018 Donostia, Spain"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-3198-5378","authenticated-orcid":false,"given":"Antonio","family":"Rodr\u00edguez-Di\u00e9guez","sequence":"additional","affiliation":[{"name":"Departamento de Qu\u00edmica Inorg\u00e1nica, Facultad de Ciencias, Universidad de Granada, 18071 Granada, Spain"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-0147-1360","authenticated-orcid":false,"given":"Javier","family":"Cepeda","sequence":"additional","affiliation":[{"name":"Departamento de Qu\u00edmica Aplicada, Facultad de Qu\u00edmica, Universidad del Pa\u00eds Vasco\/Euskal Herriko Unibertsitatea (UPV\/EHU), 20018 Donostia, Spain"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"1968","published-online":{"date-parts":[[2023,7,25]]},"reference":[{"key":"ref_1","doi-asserted-by":"crossref","first-page":"1715","DOI":"10.1351\/PAC-REC-12-11-20","article-title":"Terminology of metal-organic frameworks and coordination polymers (IUPAC recommendations 2013)","volume":"85","author":"Batten","year":"2013","journal-title":"Pure Appl. Chem."},{"key":"ref_2","doi-asserted-by":"crossref","first-page":"20160032","DOI":"10.1098\/rsta.2016.0032","article-title":"Coordination polymers and metal\u2013organic frameworks: Materials by design","volume":"375","author":"Batten","year":"2017","journal-title":"Philos. Trans. R. Soc. A Math. Phys. Eng. Sci."},{"key":"ref_3","doi-asserted-by":"crossref","first-page":"249","DOI":"10.1002\/adma.201002854","article-title":"Metal-Organic Frameworks: A Rapidly Growing Class of Versatile Nanoporous Materials","volume":"23","author":"Meek","year":"2011","journal-title":"Adv. Mater."},{"key":"ref_4","doi-asserted-by":"crossref","first-page":"58","DOI":"10.1126\/science.1147231","article-title":"There\u2019s Room in the Middle","volume":"318","author":"Cheetham","year":"2007","journal-title":"Science"},{"key":"ref_5","first-page":"191","article-title":"Hybrid porous solids: Past, present, future","volume":"37","year":"2007","journal-title":"Chem. Soc. Rev."},{"key":"ref_6","doi-asserted-by":"crossref","first-page":"1743","DOI":"10.1093\/nsr\/nwz170","article-title":"Hierarchically porous metal\u2013organic frameworks: Synthetic strategies and applications","volume":"7","author":"Feng","year":"2019","journal-title":"Natl. Sci. Rev."},{"key":"ref_7","doi-asserted-by":"crossref","first-page":"5561","DOI":"10.1039\/C4CS00003J","article-title":"Tuning the structure and function of metal\u2013organic frameworks via linker design","volume":"43","author":"Lu","year":"2014","journal-title":"Chem. Soc. Rev."},{"key":"ref_8","doi-asserted-by":"crossref","first-page":"11346","DOI":"10.1021\/ic100928t","article-title":"Influence of the Synthetic Conditions on the Structural Diversity of Extended Manganese-Oxalato-1,2-bis(4-pyridyl)ethylene Systems","volume":"49","author":"Castillo","year":"2010","journal-title":"Inorg. Chem."},{"key":"ref_9","doi-asserted-by":"crossref","first-page":"101297","DOI":"10.1016\/j.jcou.2020.101297","article-title":"MOFs in carbon capture-past, present and future","volume":"42","author":"Aniruddha","year":"2020","journal-title":"J. CO2 Util."},{"key":"ref_10","doi-asserted-by":"crossref","unstructured":"Zel\u011bN\u00e1k, V., Saldan, I., Giannakoudakis, D., Barczak, M., and Pas\u00e1n, J. (2021). Factors Affecting Hydrogen Adsorption in Metal\u2013Organic Frameworks: A Short Review. Nanomaterials, 11.","DOI":"10.3390\/nano11071638"},{"key":"ref_11","doi-asserted-by":"crossref","first-page":"8161","DOI":"10.1021\/acs.chemrev.0c00119","article-title":"MOF-Based Membranes for Gas Separations","volume":"120","author":"Qian","year":"2020","journal-title":"Chem. Rev."},{"key":"ref_12","doi-asserted-by":"crossref","first-page":"1779","DOI":"10.1021\/acscatal.8b04515","article-title":"Catalysis by Metal Organic Frameworks: Perspective and Suggestions for Future Research","volume":"9","author":"Yang","year":"2019","journal-title":"ACS Catal."},{"key":"ref_13","doi-asserted-by":"crossref","first-page":"2293","DOI":"10.1016\/j.ijbiomac.2018.08.126","article-title":"Magnetic-metal organic framework (magnetic-MOF): A novel platform for enzyme immobilization and nanozyme applications","volume":"120","author":"Nadar","year":"2018","journal-title":"Int. J. Biol. Macromol."},{"key":"ref_14","doi-asserted-by":"crossref","first-page":"533","DOI":"10.1039\/C7CS00653E","article-title":"Magnetic functionalities in MOFs: From the framework to the pore","volume":"47","author":"Coronado","year":"2018","journal-title":"Chem. Soc. Rev."},{"key":"ref_15","doi-asserted-by":"crossref","first-page":"2078","DOI":"10.1039\/c1sc00513h","article-title":"Exploiting single-ion anisotropy in the design of f-element single-molecule magnets","volume":"2","author":"Rinehart","year":"2011","journal-title":"Chem. Sci."},{"key":"ref_16","doi-asserted-by":"crossref","first-page":"8641","DOI":"10.1021\/acs.chemrev.0c00148","article-title":"Electronic Structure Modeling of Metal\u2013Organic Frameworks","volume":"120","author":"Mancuso","year":"2020","journal-title":"Chem. Rev."},{"key":"ref_17","doi-asserted-by":"crossref","first-page":"1092","DOI":"10.1038\/s41467-021-21250-z","article-title":"Emulating spin transport with nonlinear optics, from high-order skyrmions to the topological Hall effect","volume":"12","author":"Karnieli","year":"2021","journal-title":"Nat. Commun."},{"key":"ref_18","doi-asserted-by":"crossref","first-page":"8476","DOI":"10.1021\/acs.nanolett.0c02349","article-title":"An Ideal Spin Filter: Long-Range, High-Spin Selectivity in Chiral Helicoidal 3-Dimensional Metal Organic Frameworks","volume":"20","author":"Gutierrez","year":"2020","journal-title":"Nano Lett."},{"key":"ref_19","doi-asserted-by":"crossref","first-page":"520","DOI":"10.1021\/acsenergylett.9b02625","article-title":"Metal\u2013Organic Framework-Based Materials for Energy Conversion and Storage","volume":"5","author":"Qiu","year":"2020","journal-title":"ACS Energy Lett."},{"key":"ref_20","doi-asserted-by":"crossref","first-page":"107760","DOI":"10.1016\/j.cclet.2022.107760","article-title":"Calcium-organic frameworks cathode for high-stable aqueous Zn\/organic batteries","volume":"34","author":"Gou","year":"2023","journal-title":"Chin. Chem. Lett."},{"key":"ref_21","doi-asserted-by":"crossref","unstructured":"Gou, W., Xu, Z., Lin, X., Sun, Y., Han, X., Liu, M., and Zhang, Y. (2022). Boosting Lithium Storage of a Metal\u2013Organic Framework via Zinc Doping. Materials, 15.","DOI":"10.2139\/ssrn.4023889"},{"key":"ref_22","doi-asserted-by":"crossref","first-page":"2155","DOI":"10.1002\/ejic.201800124","article-title":"Coordination Polymers with Intriguing Photoluminescence Behavior: The Promising Avenue for Greatest Long-Lasting Phosphors","volume":"2018","author":"Seco","year":"2018","journal-title":"Eur. J. Inorg. Chem."},{"key":"ref_23","doi-asserted-by":"crossref","first-page":"1126","DOI":"10.1021\/cr200101d","article-title":"Luminescent Functional Metal\u2013Organic Frameworks","volume":"112","author":"Cui","year":"2012","journal-title":"Chem. Rev."},{"key":"ref_24","doi-asserted-by":"crossref","first-page":"8556","DOI":"10.1039\/C6CE01706A","article-title":"Tuning the luminescence performance of metal-organic frameworks based on d10metal ions: From an inherent versatile behaviour to their response to external stimuli","volume":"18","author":"Cepeda","year":"2016","journal-title":"CrystEngComm"},{"key":"ref_25","doi-asserted-by":"crossref","first-page":"213145","DOI":"10.1016\/j.ccr.2019.213145","article-title":"Recent developments in luminescent coordination polymers: Designing strategies, sensing application and theoretical evidences","volume":"406","author":"Liu","year":"2020","journal-title":"Coord. Chem. Rev."},{"key":"ref_26","doi-asserted-by":"crossref","first-page":"3259","DOI":"10.1039\/D2QI00682K","article-title":"Lanthanide-MOFs as multifunctional luminescent sensors","volume":"9","author":"Wang","year":"2022","journal-title":"Inorg. Chem. Front."},{"key":"ref_27","doi-asserted-by":"crossref","first-page":"18432","DOI":"10.1021\/acs.inorgchem.0c03065","article-title":"Strontium-Based MOFs Showing Dual Emission: Luminescence Thermometers and Toluene Sensors","volume":"59","author":"Leo","year":"2020","journal-title":"Inorg. Chem."},{"key":"ref_28","doi-asserted-by":"crossref","first-page":"14414","DOI":"10.1038\/s41598-018-32810-7","article-title":"A Potassium Metal-Organic Framework based on Perylene-3,4,9,10-tetracarboxylate as Sensing Layer for Humidity Actuators","volume":"8","author":"Seco","year":"2018","journal-title":"Sci. Rep."},{"key":"ref_29","doi-asserted-by":"crossref","first-page":"100794","DOI":"10.1016\/j.mtchem.2022.100794","article-title":"A metal-organic framework based on Co(II) and 3-aminoisonicotinate showing specific and reversible colourimetric response to solvent exchange with variable magnet behaviour","volume":"24","author":"Beobide","year":"2022","journal-title":"Mater. Today Chem."},{"key":"ref_30","doi-asserted-by":"crossref","first-page":"2671","DOI":"10.1021\/acsenergylett.0c01148","article-title":"Functionalizing Luminescent Metal-Organic Frameworks for Enhanced Photoluminescence","volume":"5","author":"Liu","year":"2020","journal-title":"ACS Energy Lett."},{"key":"ref_31","doi-asserted-by":"crossref","first-page":"7013","DOI":"10.1021\/ic300916e","article-title":"Increased antenna effect of the lanthanide complexes by control of a number of terdentate n-donor pyridine ligands","volume":"51","author":"Yip","year":"2012","journal-title":"Inorg. Chem."},{"key":"ref_32","doi-asserted-by":"crossref","first-page":"554","DOI":"10.1021\/acscentsci.7b00197","article-title":"Grand Challenges and Future Opportunities for Metal\u2013Organic Frameworks","volume":"3","author":"Hendon","year":"2017","journal-title":"ACS Cent. Sci."},{"key":"ref_33","doi-asserted-by":"crossref","first-page":"2229","DOI":"10.1039\/C7CE00234C","article-title":"From isolated to 2D Coordination Polymers based on 6-aminonicotinate and 3d-Metal Ions: Towards Field-Induced Single-Ion-Magnets","volume":"19","author":"Seco","year":"2017","journal-title":"CrystEngComm"},{"key":"ref_34","doi-asserted-by":"crossref","first-page":"3278","DOI":"10.1021\/acsaelm.2c00419","article-title":"Emergent Phenomena in Magnetic Two-Dimensional Materials and van der Waals Heterostructures","volume":"4","author":"Li","year":"2022","journal-title":"ACS Appl. Electron. Mater."},{"key":"ref_35","doi-asserted-by":"crossref","first-page":"109422","DOI":"10.1016\/j.compositesb.2021.109422","article-title":"Constructing two-dimensional lamellar monometallic carbon nanocomposites by sodium chloride hard template for lightweight microwave scattering and absorption","volume":"228","author":"Pan","year":"2022","journal-title":"Compos. Part B Eng."},{"key":"ref_36","doi-asserted-by":"crossref","first-page":"041311","DOI":"10.1063\/1.5110895","article-title":"2D coordination polymers: Design guidelines and materials perspective","volume":"6","author":"Tran","year":"2019","journal-title":"Appl. Phys. Rev."},{"key":"ref_37","doi-asserted-by":"crossref","first-page":"83","DOI":"10.1016\/j.ccr.2017.08.025","article-title":"Structural diversity of coordination compounds derived from double-chelating and planar diazinedicarboxylate ligands","volume":"352","author":"Cepeda","year":"2017","journal-title":"Coord. Chem. Rev."},{"key":"ref_38","doi-asserted-by":"crossref","first-page":"8437","DOI":"10.1021\/ic201013v","article-title":"Lanthanide(III)\/Pyrimidine-4,6-dicarboxylate\/Oxalate Extended Frameworks: A Detailed Study Based on the Lanthanide Contraction and Temperature Effects","volume":"50","author":"Cepeda","year":"2011","journal-title":"Inorg. Chem."},{"key":"ref_39","doi-asserted-by":"crossref","first-page":"6972","DOI":"10.1039\/C4DT03797A","article-title":"Enhancing luminescence properties of lanthanide(iii)\/pyrimidine-4,6-dicarboxylato system by solvent-free approach","volume":"44","author":"Cepeda","year":"2015","journal-title":"Dalton Trans."},{"key":"ref_40","doi-asserted-by":"crossref","first-page":"2295","DOI":"10.2174\/1385272823666191016165532","article-title":"A Review on Solvent-free Methods in Organic Synthesis","volume":"23","author":"Zangade","year":"2019","journal-title":"Curr. Org. Chem."},{"key":"ref_41","doi-asserted-by":"crossref","unstructured":"Mei, J., Duan, A., and Wang, X. (2021). A Brief Review on Solvent-Free Synthesis of Zeolites. Materials, 14.","DOI":"10.3390\/ma14040788"},{"key":"ref_42","doi-asserted-by":"crossref","first-page":"9185","DOI":"10.1039\/c1cc12763b","article-title":"Solvent\/additive-free synthesis of porous\/zeolitic metal azolate frameworks from metal oxide\/hydroxide","volume":"47","author":"Lin","year":"2011","journal-title":"Chem. Commun."},{"key":"ref_43","doi-asserted-by":"crossref","first-page":"211","DOI":"10.1039\/b513750k","article-title":"Solvent-free synthesis of a microporous metal-organic framework","volume":"8","author":"Pichon","year":"2006","journal-title":"CrystEngComm"},{"key":"ref_44","doi-asserted-by":"crossref","first-page":"60409","DOI":"10.1039\/C4RA09743B","article-title":"Two appealing alternatives for MOFs synthesis: Solvent-free oven heating vs. microwave heating","volume":"4","author":"Lanchas","year":"2014","journal-title":"RSC Adv."},{"key":"ref_45","doi-asserted-by":"crossref","first-page":"4318","DOI":"10.1002\/ejic.201500484","article-title":"Photoluminescence Modulation in Lanthanide(III)\/Pyrazine-2,5-dicarboxylato\/Nitrato Frameworks","volume":"2015","author":"Cepeda","year":"2015","journal-title":"Eur. J. Inorg. Chem."},{"key":"ref_46","doi-asserted-by":"crossref","first-page":"1044","DOI":"10.1021\/jp026961c","article-title":"Thermal Decomposition of Metal Nitrates in Air and Hydrogen Environments","volume":"107","author":"Yuvaraj","year":"2003","journal-title":"J. Phys. Chem. B"},{"key":"ref_47","doi-asserted-by":"crossref","first-page":"2669","DOI":"10.1039\/B617348A","article-title":"Rational design of 1-D metal\u2013organic frameworks based on the novel pyrimidine-4{,}6-dicarboxylate ligand. New insights into pyrimidine through magnetic interaction","volume":"25","author":"Beobide","year":"2007","journal-title":"Dalton Trans."},{"key":"ref_48","doi-asserted-by":"crossref","first-page":"996","DOI":"10.1039\/b200641n","article-title":"Continuous symmetry maps and shape classification. The case of six-coordinated metal compounds","volume":"26","author":"Alvarez","year":"2002","journal-title":"New J. Chem."},{"key":"ref_49","doi-asserted-by":"crossref","unstructured":"Pajuelo-Corral, O., Garc\u00eda, J.A., Castillo, O., Luque, A., Rodr\u00edguez-Di\u00e9guez, A., and Cepeda, J. (2021). Single-ion magnet and photoluminescence properties of lanthanide(Iii) coordination polymers based on pyrimidine-4,6-dicarboxylate. Magnetochemistry, 7.","DOI":"10.3390\/magnetochemistry7010008"},{"key":"ref_50","doi-asserted-by":"crossref","first-page":"493","DOI":"10.1039\/a808692c","article-title":"Non-radiative deactivation of the excited states of europium, terbium and ytterbium complexes by proximate energy-matched OH, NH and CH oscillators: An improved luminescence method for establishing solution hydration states","volume":"3","author":"Beeby","year":"1999","journal-title":"J. Chem. Soc. Perkin Trans. 2"},{"key":"ref_51","doi-asserted-by":"crossref","first-page":"3841","DOI":"10.1039\/b709805g","article-title":"Effective and efficient sensitisation of terbium luminescence at 355 nm with cell permeable pyrazoyl-1-azaxanthone macrocyclic complexes","volume":"37","author":"Montgomery","year":"2007","journal-title":"Chem. Commun."},{"key":"ref_52","unstructured":"(2014). Agilent CrysAlisPro Data Collection and Processing Software for Agilent X-ray Diffractometers, Technology UK Ltd."},{"key":"ref_53","doi-asserted-by":"crossref","first-page":"3","DOI":"10.1107\/S2053273314026370","article-title":"SHELXT\u2014Integrated space-group and crystal-structure determination","volume":"71","author":"Sheldrick","year":"2015","journal-title":"Acta Crystallogr. Sect. A Found. Crystallogr."},{"key":"ref_54","doi-asserted-by":"crossref","first-page":"55","DOI":"10.1016\/0921-4526(93)90108-I","article-title":"Recent advances in magnetic structure determination by neutron powder diffraction","volume":"192","year":"1993","journal-title":"Phys. B Condens. Matter"},{"key":"ref_55","doi-asserted-by":"crossref","first-page":"224108","DOI":"10.1063\/5.0004608","article-title":"The ORCA quantum chemistry program package","volume":"152","author":"Neese","year":"2020","journal-title":"J. Chem. Phys."},{"key":"ref_56","doi-asserted-by":"crossref","first-page":"e1606","DOI":"10.1002\/wcms.1606","article-title":"Software update: The ORCA program system\u2014Version 5.0","volume":"12","author":"Neese","year":"2022","journal-title":"Wiley Interdiscip. Rev. Comput. Mol. Sci."},{"key":"ref_57","doi-asserted-by":"crossref","first-page":"1372","DOI":"10.1063\/1.464304","article-title":"A new mixing of Hartree-Fock and local density-functional theories","volume":"98","author":"Becke","year":"1993","journal-title":"J. Chem. Phys."},{"key":"ref_58","doi-asserted-by":"crossref","first-page":"785","DOI":"10.1103\/PhysRevB.37.785","article-title":"Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density","volume":"37","author":"Lee","year":"1988","journal-title":"Phys. Rev. B"},{"key":"ref_59","doi-asserted-by":"crossref","first-page":"6505","DOI":"10.1063\/1.472460","article-title":"The zero-order regular approximation for relativistic effects: The effect of spin\u2013orbit coupling in closed shell molecules","volume":"105","author":"Snijders","year":"1996","journal-title":"J. Chem. Phys."},{"key":"ref_60","doi-asserted-by":"crossref","first-page":"1456","DOI":"10.1002\/jcc.21759","article-title":"Effect of the damping function in dispersion corrected density functional theory","volume":"32","author":"Grimme","year":"2011","journal-title":"J. Comput. Chem."},{"key":"ref_61","doi-asserted-by":"crossref","first-page":"154104","DOI":"10.1063\/1.3382344","article-title":"A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu","volume":"132","author":"Grimme","year":"2010","journal-title":"J. Chem. Phys."},{"key":"ref_62","doi-asserted-by":"crossref","first-page":"3297","DOI":"10.1039\/b508541a","article-title":"Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy","volume":"7","author":"Weigend","year":"2005","journal-title":"Phys. Chem. Chem. Phys."},{"key":"ref_63","doi-asserted-by":"crossref","first-page":"554","DOI":"10.1021\/acs.jctc.6b01041","article-title":"Automatic Generation of Auxiliary Basis Sets","volume":"13","author":"Stoychev","year":"2017","journal-title":"J. Chem. Theory Comput."},{"key":"ref_64","unstructured":"Frisch, M.J., Trucks, G.W., Schlegel, H.B., Scuseria, G.E., Robb, M.A., Cheeseman, J.R., Scalmani, G., Barone, V., Petersson, G.A., and Nakatsuji, H. (2016). Gaussian 16, Gaussian Inc.. Revision C.01."},{"key":"ref_65","doi-asserted-by":"crossref","first-page":"720","DOI":"10.1063\/1.1674902","article-title":"Self-consistent molecular-orbital methods. IX. An extended gaussian-type basis for molecular-orbital studies of organic molecules","volume":"54","author":"Ditchfield","year":"1971","journal-title":"J. Chem. Phys."},{"key":"ref_66","doi-asserted-by":"crossref","first-page":"270","DOI":"10.1063\/1.448799","article-title":"Ab initio effective core potentials for molecular calculations. Potentials for the transition metal atoms Sc to Hg","volume":"82","author":"Hay","year":"1985","journal-title":"J. Chem. Phys."},{"key":"ref_67","doi-asserted-by":"crossref","first-page":"839","DOI":"10.1002\/jcc.20823","article-title":"cclib: A library for package-independent computational chemistry algorithms","volume":"29","author":"Tenderholt","year":"2008","journal-title":"J. Comput. Chem."},{"key":"ref_68","unstructured":"Dennington, R., Keith, T.A., and Millam, J.M. (2019). Gauss View, Semichem Inc.. Version 6."}],"container-title":["Molecules"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/www.mdpi.com\/1420-3049\/28\/15\/5643\/pdf","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2025,10,10]],"date-time":"2025-10-10T20:18:53Z","timestamp":1760127533000},"score":1,"resource":{"primary":{"URL":"https:\/\/www.mdpi.com\/1420-3049\/28\/15\/5643"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2023,7,25]]},"references-count":68,"journal-issue":{"issue":"15","published-online":{"date-parts":[[2023,8]]}},"alternative-id":["molecules28155643"],"URL":"https:\/\/doi.org\/10.3390\/molecules28155643","relation":{},"ISSN":["1420-3049"],"issn-type":[{"value":"1420-3049","type":"electronic"}],"subject":[],"published":{"date-parts":[[2023,7,25]]}}}