{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2025,10,9]],"date-time":"2025-10-09T00:39:35Z","timestamp":1759970375173,"version":"build-2065373602"},"reference-count":71,"publisher":"MDPI AG","issue":"1","license":[{"start":{"date-parts":[[2025,1,18]],"date-time":"2025-01-18T00:00:00Z","timestamp":1737158400000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"name":"University Ca\u2019 Foscari Venezia (ADiR funds)"},{"name":"CINECA award"}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Symmetry"],"abstract":"<jats:p>The present work deals with the computational study of HC3N\u00b7\u00b7HCN\u00b7\u00b7H2C2-, (HC3N)2\u00b7\u00b7H2C2-, and HC3N\u00b7\u00b7(H2C2)2-mixed trimers. The different equilibrium structures of the different low-lying minima on the corresponding potential energy surface (PES) were accurately determined, and the relative stabilities were computed by extrapolation procedures to the complete basis set limit. For each mixed trimer, the non-covalent interactions ruling the structure of the most stable isomer were analyzed using the QTAIM (Quantum Theory of Atoms in Molecules) approach. Additional insights into these interactions were provided by the Natural Bond Orbital (NBO) and Symmetry-Adapted Perturbation Theory (SAPT) methods. These results can be used to assist further theoretical investigations and experimental studies on the formation of larger molecules potentially relevant in astrochemistry.<\/jats:p>","DOI":"10.3390\/sym17010140","type":"journal-article","created":{"date-parts":[[2025,1,20]],"date-time":"2025-01-20T04:04:12Z","timestamp":1737345852000},"page":"140","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":1,"title":["Quantum-Chemical Investigations on the Structure and Stability of Mixed Trimers Containing HC3N in Combination with H2C2 and\/or HCN Analyzed by QTAIM, NBO and SAPT Methods"],"prefix":"10.3390","volume":"17","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-1490-5754","authenticated-orcid":false,"given":"Andrea","family":"Pietropolli Charmet","sequence":"first","affiliation":[{"name":"Department of Molecular Sciences and Nanosystems, Ca\u2019 Foscari University of Venice, Via Torino 155, 30121 Venezia, Italy"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-1622-0388","authenticated-orcid":false,"given":"Paolo","family":"Stoppa","sequence":"additional","affiliation":[{"name":"Department of Molecular Sciences and Nanosystems, Ca\u2019 Foscari University of Venice, Via Torino 155, 30121 Venezia, Italy"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-2748-4810","authenticated-orcid":false,"given":"Alessandra","family":"De Lorenzi","sequence":"additional","affiliation":[{"name":"Department of Molecular Sciences and Nanosystems, Ca\u2019 Foscari University of Venice, Via Torino 155, 30121 Venezia, Italy"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-1604-5265","authenticated-orcid":false,"given":"Patrizia","family":"Canton","sequence":"additional","affiliation":[{"name":"Department of Molecular Sciences and Nanosystems, Ca\u2019 Foscari University of Venice, Via Torino 155, 30121 Venezia, Italy"}]}],"member":"1968","published-online":{"date-parts":[[2025,1,18]]},"reference":[{"key":"ref_1","doi-asserted-by":"crossref","first-page":"A44","DOI":"10.1051\/0004-6361\/201117919","article-title":"Detection of HCN, HCO+, and HNC in the Mrk 231 molecular outflow","volume":"537","author":"Aalto","year":"2012","journal-title":"Astron. Astrophys."},{"key":"ref_2","doi-asserted-by":"crossref","first-page":"302","DOI":"10.1086\/432864","article-title":"CN and HCN in Dense Interstellar Clouds","volume":"632","author":"Boger","year":"2005","journal-title":"Astrophys. J."},{"key":"ref_3","doi-asserted-by":"crossref","first-page":"L19","DOI":"10.1086\/184595","article-title":"Detection of Interstellar Vibrationally Excited HCN","volume":"300","author":"Ziurys","year":"1986","journal-title":"Astrophys. J."},{"key":"ref_4","doi-asserted-by":"crossref","first-page":"L47","DOI":"10.1086\/180664","article-title":"Observations of radio emission from interstellar hydrogen cyanide","volume":"163","author":"Snyder","year":"1971","journal-title":"Astrophys. J. Lett."},{"key":"ref_5","doi-asserted-by":"crossref","first-page":"L28","DOI":"10.3847\/2041-8213\/ac2f3a","article-title":"Detectable Abundance of Cyanoacetylene (HC3N) Predicted on Reduced Nitrogen-rich Super-Earth Atmospheres","volume":"921","author":"Rimmer","year":"2021","journal-title":"Astrophys. J. Lett."},{"key":"ref_6","doi-asserted-by":"crossref","first-page":"3021","DOI":"10.1093\/mnras\/stab197","article-title":"Vibrationally excited HC3N emission in NGC 1068: Tracing the recent star formation in the starburst ring","volume":"502","author":"Rivilla","year":"2021","journal-title":"Mon. Not. R. Astron. Soc."},{"key":"ref_7","doi-asserted-by":"crossref","first-page":"4497","DOI":"10.1093\/mnras\/stz2431","article-title":"Chemical evolution of HC3N in dense molecular clouds","volume":"489","author":"Yu","year":"2019","journal-title":"Mon. Not. R. Astron. Soc."},{"key":"ref_8","doi-asserted-by":"crossref","first-page":"44","DOI":"10.3847\/0004-637X\/826\/1\/44","article-title":"The Infrared Spectral Properties of Magellanic Carbon Stars","volume":"826","author":"Sloan","year":"2016","journal-title":"Astrophys. J."},{"key":"ref_9","doi-asserted-by":"crossref","first-page":"415","DOI":"10.1111\/j.1365-2966.2006.10664.x","article-title":"Spitzer observations of acetylene bands in carbon-rich asymptotic giant branch stars in the Large Magellanic Cloud","volume":"371","author":"Matsuura","year":"2006","journal-title":"Mon. Not. R. Astron. Soc."},{"key":"ref_10","doi-asserted-by":"crossref","first-page":"3257","DOI":"10.1002\/cphc.201800728","article-title":"Fundamental vibrational analyses of the HCN monomer dimer and associated isotopologues","volume":"19","author":"Hoobler","year":"2018","journal-title":"Chem. Phys. Chem."},{"key":"ref_11","doi-asserted-by":"crossref","first-page":"18189","DOI":"10.1021\/jp052935d","article-title":"Theoretical study of HCN and HNC neutral and charged clusters","volume":"109","author":"Provasi","year":"2005","journal-title":"J. Phys. Chem. B"},{"key":"ref_12","doi-asserted-by":"crossref","first-page":"108044","DOI":"10.1016\/j.jqsrt.2021.108044","article-title":"Synchrotron-based far-infrared spectroscopy of HC3N: Extended ro-vibrational analysis and new line list up to 3360 cm\u22121","volume":"279","author":"Tamassia","year":"2022","journal-title":"J. Quant. Spectrosc. Radiat. Transf."},{"key":"ref_13","doi-asserted-by":"crossref","first-page":"11","DOI":"10.3847\/1538-4365\/aa9571","article-title":"Rotational and High-resolution Infrared Spectrum of HC3N: Global Ro-vibrational Analysis and Improved Line Catalog for Astrophysical Observations","volume":"233","author":"Bizzocchi","year":"2017","journal-title":"Astrophys. J. Suppl."},{"key":"ref_14","doi-asserted-by":"crossref","first-page":"1531","DOI":"10.1093\/mnras\/staa229","article-title":"ExoMol molecular line lists\u2014XXXVII. Spectra of acetylene","volume":"493","author":"Chubb","year":"2020","journal-title":"Mon. Not. R. Astron. Soc."},{"key":"ref_15","doi-asserted-by":"crossref","first-page":"e2101371118","DOI":"10.1073\/pnas.2101371118","article-title":"Molecular dynamics reveals formation path of benzonitrile and other molecules in conditions relevant to the interstellar medium","volume":"118","author":"Jose","year":"2021","journal-title":"Proc. Natl. Acad. Sci. USA"},{"key":"ref_16","doi-asserted-by":"crossref","first-page":"18449","DOI":"10.1039\/D1CP01598B","article-title":"Direct evidence for a radiation-induced synthesis of acetonitrile and isoacetonitrile from a 1:1 CH4\u22efHCN complex at cryogenic temperatures: Is it a missing link between inorganic and prebiotic astrochemistry?","volume":"23","author":"Volosatova","year":"2021","journal-title":"Phys. Chem. Chem. Phys."},{"key":"ref_17","doi-asserted-by":"crossref","first-page":"140734","DOI":"10.1016\/j.cplett.2023.140734","article-title":"Linear and cyclic (HCN)n clusters: A DFT study of IR and Raman spectra","volume":"828","author":"Freitas","year":"2023","journal-title":"Chem. Phys. Lett."},{"key":"ref_18","doi-asserted-by":"crossref","first-page":"599","DOI":"10.1016\/j.matpr.2021.05.456","article-title":"Investigating cyclic cooperativity in ring stabilization of (HCN)n and (HNC)n: N=3\u201311 clusters","volume":"48","author":"Kabadi","year":"2022","journal-title":"Mater. Today Proc."},{"key":"ref_19","doi-asserted-by":"crossref","first-page":"13474","DOI":"10.1021\/jp960599i","article-title":"Linear and Cyclic Clusters of Hydrogen Cyanide and Cyanoacetylene:\u2009 A Comparative ab Initio and Density Functional Study on Cooperative Hydrogen Bonding","volume":"100","author":"Karpfen","year":"1996","journal-title":"J. Phys. Chem."},{"key":"ref_20","doi-asserted-by":"crossref","first-page":"1569","DOI":"10.1002\/jcc.21457","article-title":"Global minimum geometries of acetylene clusters (HCCH)n with n \u2264 55 obtained by a heuristic method combined with geometrical perturbations","volume":"31","author":"Takeuchi","year":"2010","journal-title":"J. Comput. Chem."},{"key":"ref_21","doi-asserted-by":"crossref","first-page":"18972","DOI":"10.1021\/jp048731z","article-title":"An Accurate Acetylene Intermolecular Potential for Phase Behavior Predictions from Quantum Chemistry","volume":"108","author":"Garrison","year":"2004","journal-title":"J. Phys. Chem. B"},{"key":"ref_22","doi-asserted-by":"crossref","first-page":"11522","DOI":"10.1021\/jp002872t","article-title":"A Model Study of Aggregation of Acetylene Molecules","volume":"104","author":"Shuler","year":"2000","journal-title":"J. Phys. Chem. A"},{"key":"ref_23","doi-asserted-by":"crossref","first-page":"143","DOI":"10.1016\/j.chemphys.2004.01.020","article-title":"Acetylenic\/cyanoacetylenic complexes: Simulation of the Titan\u2019s atmosphere chemistry","volume":"330","author":"Guennoun","year":"2004","journal-title":"Chem. Phys."},{"key":"ref_24","doi-asserted-by":"crossref","first-page":"7","DOI":"10.1016\/j.chemphys.2008.11.027","article-title":"Cyanoacetylenic complexes as pre-reactional species leading to the HC7N synthesis. Part I: Experimental and theoretical identification of the HC3N: C4H2","volume":"358","author":"Coupeaud","year":"2009","journal-title":"Chem. Phys."},{"key":"ref_25","doi-asserted-by":"crossref","first-page":"98","DOI":"10.1016\/j.chemphys.2012.03.002","article-title":"Cyanoacetylene (HC3N) and ammonia (NH3) complexes: A DFT theoretical and experimental study","volume":"400","author":"Sessouma","year":"2012","journal-title":"Chem. Phys."},{"key":"ref_26","doi-asserted-by":"crossref","first-page":"10","DOI":"10.1016\/j.jms.2012.06.001","article-title":"The microwave spectra of the weakly bound complex between carbon monoxide and cyanoacetylene, OC H-C\u2261C-C\u2261N","volume":"276\u2013277","author":"Kang","year":"2012","journal-title":"J. Mol. Spectrosc."},{"key":"ref_27","doi-asserted-by":"crossref","first-page":"62","DOI":"10.1016\/j.jms.2017.07.001","article-title":"Rotational spectrum and structure of the T-shaped cyanoacetylene carbon dioxide complex, HCCCN\u00b7\u00b7CO2","volume":"342","author":"Kang","year":"2017","journal-title":"J. Mol. Spectrosc."},{"key":"ref_28","doi-asserted-by":"crossref","first-page":"8","DOI":"10.1016\/S0009-2614(03)00518-9","article-title":"Ab initio and model investigation of acetylene clustering around hydrogen cyanide","volume":"373","author":"Schroeder","year":"2003","journal-title":"Chem. Phys. Lett."},{"key":"ref_29","doi-asserted-by":"crossref","first-page":"20337","DOI":"10.1039\/D0CP03350B","article-title":"Molecular growth upon ionization of van der Waals cluster containing HCCH and HCN is a pathway to prebiotic molecules","volume":"22","author":"Stein","year":"2020","journal-title":"Phys. Chem. Chem. Phys."},{"key":"ref_30","doi-asserted-by":"crossref","first-page":"3110","DOI":"10.1021\/acs.jpca.2c00716","article-title":"Weakly Bound Complex Formation between HCN and CH3Cl: A Matrix-Isolation and Computational Study","volume":"126","author":"Hockey","year":"2022","journal-title":"J. Phys. Chem. A"},{"key":"ref_31","doi-asserted-by":"crossref","first-page":"7231","DOI":"10.1039\/D2CP00263A","article-title":"Weakly-bound clusters of atmospheric molecules: Infrared spectra and structural calculations of (CO2)n\u2013(CO)m\u2013(N2)p, (n,m,p) = (2,1,0), (2,0,1), (1,2,0), (1,0,2), (1,1,1), (1,3,0), (1,0,3), (1,2,1), (1,1,2)","volume":"24","author":"Barclay","year":"2022","journal-title":"Phys. Chem. Chem. Phys."},{"key":"ref_32","doi-asserted-by":"crossref","first-page":"1652","DOI":"10.1021\/acs.jctc.8b01176","article-title":"GFN2-xTB-An Accurate and Broadly Parametrized Self-Consistent Tight-Binding Quantum Chemical Method with Multipole Electrostatics and Density-Dependent Dispersion Contributions","volume":"15","author":"Bannwarth","year":"2019","journal-title":"J. Chem. Theory Comput."},{"key":"ref_33","doi-asserted-by":"crossref","first-page":"5648","DOI":"10.1063\/1.464913","article-title":"Density-functional thermochemistry. III. The role of exact exchange","volume":"98","author":"Becke","year":"1993","journal-title":"J. Chem. Phys."},{"key":"ref_34","doi-asserted-by":"crossref","first-page":"5129","DOI":"10.1021\/acs.jpca.9b03157","article-title":"Minimally Empirical Double-Hybrid Functionals Trained against the GMTKN55 Database: RevDSD-PBEP86-D4, revDOD-PBE-D4, and DOD-SCAN-D4","volume":"123","author":"Santra","year":"2019","journal-title":"J. Phys. Chem. A"},{"key":"ref_35","doi-asserted-by":"crossref","first-page":"10","DOI":"10.1021\/ct1005533","article-title":"Convergent Partially Augmented Basis Sets for Post-Hartree\u2212Fock Calculations of Molecular Properties and Reaction Barrier Heights","volume":"7","author":"Papajak","year":"2011","journal-title":"J. Chem. Theory Comput."},{"key":"ref_36","doi-asserted-by":"crossref","first-page":"4970","DOI":"10.1021\/acs.jctc.3c00465","article-title":"DFT Meets Wave-Function Composite Methods for Characterizing Cytosine Tautomers in the Gas Phase","volume":"19","author":"Barone","year":"2023","journal-title":"J. Chem. Theory Comput."},{"key":"ref_37","doi-asserted-by":"crossref","unstructured":"Pietropolli Charmet, A., Ceselin, G., Stoppa, P., and Tasinato, N. (2022). The Spectroscopic Characterization of Halogenated Pollutants through the Interplay between Theory and Experiment: Application to R1122. Molecules, 27.","DOI":"10.3390\/molecules27030748"},{"key":"ref_38","doi-asserted-by":"crossref","first-page":"5328","DOI":"10.1021\/acs.jpca.2c04680","article-title":"In Vitro and In Silico Vibrational-Rotational Spectroscopic Characterization of the Next-Generation Refrigerant HFO-1123","volume":"126","author":"Tasinato","year":"2022","journal-title":"J. Phys. Chem. A"},{"key":"ref_39","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_40","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_41","doi-asserted-by":"crossref","first-page":"4224","DOI":"10.1021\/acs.jpca.5b01561","article-title":"Hydrogen bonding effects on infrared spectra from anharmonic computations: Uracil\u2212water complexes and uracil dimers","volume":"119","author":"Fornaro","year":"2015","journal-title":"J. Phys. Chem. A"},{"key":"ref_42","doi-asserted-by":"crossref","first-page":"213","DOI":"10.1016\/j.molstruc.2005.02.005","article-title":"Vinyl halides adsorbed on TiO2 surface: FTIR spectroscopy studies and ab initio calculations","volume":"741","author":"Scaranto","year":"2005","journal-title":"J. Mol. Struct."},{"key":"ref_43","doi-asserted-by":"crossref","first-page":"3305","DOI":"10.1021\/acs.jpca.7b02060","article-title":"Accurate Vibrational\u2013Rotational Parameters and Infrared Intensities of 1-Bromo-1-fluoroethene: A Joint Experimental Analysis and Ab Initio Study","volume":"121","author":"Stoppa","year":"2017","journal-title":"J. Phys. Chem. A"},{"key":"ref_44","doi-asserted-by":"crossref","first-page":"9955","DOI":"10.1002\/chem.201200497","article-title":"Supramolecular binding thermodynamics by dispersion-corrected density functional theory","volume":"18","author":"Grimme","year":"2012","journal-title":"Chem.-Eur. J."},{"key":"ref_45","doi-asserted-by":"crossref","first-page":"3785","DOI":"10.1021\/acs.jctc.5b00296","article-title":"Comprehensive benchmark of association (free) energies of realistic host\u2212guest complexes","volume":"11","author":"Sure","year":"2015","journal-title":"J. Chem. Theory Comput."},{"key":"ref_46","doi-asserted-by":"crossref","first-page":"134310","DOI":"10.1063\/1.4916911","article-title":"The energetic of (CH2F2)2 investigated by TDL IR spectroscopy and DFT computations: From collision induced relaxation of ro-vibrational transitions to non-covalent interactions","volume":"142","author":"Tasinato","year":"2015","journal-title":"J. Chem. Phys."},{"key":"ref_47","doi-asserted-by":"crossref","first-page":"618","DOI":"10.1103\/PhysRev.46.618","article-title":"Note on an Approximation Treatment for Many-Electron Systems","volume":"46","author":"Plesset","year":"1934","journal-title":"Phys. Rev."},{"key":"ref_48","doi-asserted-by":"crossref","first-page":"1910","DOI":"10.1063\/1.443164","article-title":"A full coupled-cluster singles and doubles model: The inclusion of disconnected triples","volume":"76","author":"Purvis","year":"1982","journal-title":"J. Chem. Phys."},{"key":"ref_49","doi-asserted-by":"crossref","first-page":"1007","DOI":"10.1063\/1.456153","article-title":"Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen","volume":"90","author":"Dunning","year":"1989","journal-title":"J. Chem. Phys."},{"key":"ref_50","doi-asserted-by":"crossref","first-page":"6796","DOI":"10.1063\/1.462569","article-title":"Electron affinities of the first-row atoms revisited. Systematic basis sets and wave functions","volume":"96","author":"Kendall","year":"1992","journal-title":"J. Chem. Phys."},{"key":"ref_51","doi-asserted-by":"crossref","first-page":"4572","DOI":"10.1063\/1.470645","article-title":"Gaussian basis sets for use in correlated molecular calculations. V. Core-valence basis sets for boron through neon","volume":"103","author":"Woon","year":"1995","journal-title":"J. Chem. Phys."},{"key":"ref_52","doi-asserted-by":"crossref","first-page":"988","DOI":"10.1021\/acs.jctc.9b01037","article-title":"Extension of the \u201cCheap\u201d Composite Approach to Noncovalent Interactions: The jun-ChS Scheme","volume":"16","author":"Alessandrini","year":"2020","journal-title":"J. Chem. Theory Comput."},{"key":"ref_53","doi-asserted-by":"crossref","first-page":"23053","DOI":"10.1039\/D4CP02281E","article-title":"Water\u2013carbon disulfide dimers: Observation of a new isomer and ab initio structure theory","volume":"26","author":"Barclay","year":"2024","journal-title":"Phys. Chem. Chem. Phys."},{"key":"ref_54","doi-asserted-by":"crossref","first-page":"111899","DOI":"10.1016\/j.jms.2024.111899","article-title":"Spectroscopic observation and ab initio calculations of a new isomer of the CS2 trimer","volume":"401","author":"Barclay","year":"2024","journal-title":"J. Mol. Spectrosc."},{"key":"ref_55","doi-asserted-by":"crossref","unstructured":"Krupa, J., Wierzejewska, M., and Lundell, J. (2022). Matrix Isolation FTIR and Theoretical Study of Weakly Bound Complexes of Isocyanic Acid with Nitrogen. Molecules, 27.","DOI":"10.3390\/molecules27020495"},{"key":"ref_56","doi-asserted-by":"crossref","first-page":"893","DOI":"10.1021\/cr00005a013","article-title":"A Quantum Theory of Molecular Structure and its Applications","volume":"91","author":"Bader","year":"1991","journal-title":"Chem. Rev."},{"key":"ref_57","doi-asserted-by":"crossref","first-page":"6498","DOI":"10.1021\/ja100936w","article-title":"Revealing Noncovalent Interactions","volume":"132","author":"Johnson","year":"2010","journal-title":"J. Am. Chem. Soc."},{"key":"ref_58","doi-asserted-by":"crossref","first-page":"6858","DOI":"10.1039\/D1OB01212F","article-title":"Biological halogen bonds in protein\u2013ligand complexes: A combined QTAIM and NCIPlot study in four representative cases","volume":"19","author":"Frontera","year":"2021","journal-title":"Org. Biomol. Chem."},{"key":"ref_59","doi-asserted-by":"crossref","first-page":"4261","DOI":"10.1039\/D2CS00133K","article-title":"Noncovalent interactions in proteins and nucleic acids: Beyond hydrogen bonding and \u03c0-stacking","volume":"51","author":"Jena","year":"2022","journal-title":"Chem. Soc. Rev."},{"key":"ref_60","doi-asserted-by":"crossref","first-page":"899","DOI":"10.1021\/cr00088a005","article-title":"Intermolecular Interactions from a Natural Bond Orbital, Donor-Acceptor Viewpoint","volume":"88","author":"Reed","year":"1988","journal-title":"Chem. Rev."},{"key":"ref_61","doi-asserted-by":"crossref","first-page":"1887","DOI":"10.1021\/cr00031a008","article-title":"Perturbation Theory Approach to Intermolecular Potential Energy Surfaces of van der Waals Complexes","volume":"94","author":"Jeziorski","year":"1994","journal-title":"Chem. Rev."},{"key":"ref_62","doi-asserted-by":"crossref","first-page":"94106","DOI":"10.1063\/1.4867135","article-title":"Levels of symmetry adapted perturbation theory (SAPT). I. Efficiency and performance for interaction energies","volume":"140","author":"Parker","year":"2014","journal-title":"J. Chem. Phys."},{"key":"ref_63","doi-asserted-by":"crossref","first-page":"1936","DOI":"10.1002\/jcc.27386","article-title":"An efficient method by combining different basis sets and SAPT levels","volume":"45","author":"Deng","year":"2024","journal-title":"J. Comput. Chem."},{"key":"ref_64","doi-asserted-by":"crossref","first-page":"31507","DOI":"10.1039\/D3RA06078K","article-title":"Revisiting conventional noncovalent interactions towards a complete understanding: From tetrel to pnicogen, chalcogen, and halogen bond","volume":"13","author":"Huynh","year":"2023","journal-title":"RSC Adv."},{"key":"ref_65","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, Revision C.01, Gaussian, Inc."},{"key":"ref_66","doi-asserted-by":"crossref","first-page":"580","DOI":"10.1002\/jcc.22885","article-title":"Multiwfn: A multifunctional wavefunction analyzer","volume":"33","author":"Lu","year":"2012","journal-title":"J. Comput. Chem."},{"key":"ref_67","doi-asserted-by":"crossref","first-page":"184108","DOI":"10.1063\/5.0006002","article-title":"Psi4 1.4: Open-Source Software for High-Throughput Quantum Chemistry","volume":"152","author":"Smith","year":"2020","journal-title":"J. Chem. Phys."},{"key":"ref_68","doi-asserted-by":"crossref","first-page":"9747","DOI":"10.1021\/j100024a016","article-title":"Characterization of C-H-O Hydrogen Bonds on the Basis of the Charge Density","volume":"99","author":"Koch","year":"1995","journal-title":"J. Chem. Phys."},{"key":"ref_69","doi-asserted-by":"crossref","first-page":"27966","DOI":"10.1039\/D0CP04104A","article-title":"Structures and internal dynamics of diphenylether and its aggregates with water","volume":"22","author":"Fatima","year":"2020","journal-title":"Phys. Chem. Chem. Phys."},{"key":"ref_70","doi-asserted-by":"crossref","first-page":"044310","DOI":"10.1063\/5.0038188","article-title":"Exploring the next step in micro-solvation of CO in water: Infrared spectra and structural calculations of (H2O)4-CO and (D2O)4-CO","volume":"154","author":"Barclay","year":"2021","journal-title":"J. Chem. Phys."},{"key":"ref_71","doi-asserted-by":"crossref","first-page":"034305","DOI":"10.1063\/5.0056833","article-title":"Hydrogen bonding networks and cooperativity effects in the aqueous solvation of trimethylene oxide and sulfide rings by microwave spectroscopy and computational chemistry","volume":"155","author":"Silva","year":"2021","journal-title":"J. Chem. Phys."}],"container-title":["Symmetry"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/www.mdpi.com\/2073-8994\/17\/1\/140\/pdf","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2025,10,8]],"date-time":"2025-10-08T10:31:16Z","timestamp":1759919476000},"score":1,"resource":{"primary":{"URL":"https:\/\/www.mdpi.com\/2073-8994\/17\/1\/140"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2025,1,18]]},"references-count":71,"journal-issue":{"issue":"1","published-online":{"date-parts":[[2025,1]]}},"alternative-id":["sym17010140"],"URL":"https:\/\/doi.org\/10.3390\/sym17010140","relation":{},"ISSN":["2073-8994"],"issn-type":[{"type":"electronic","value":"2073-8994"}],"subject":[],"published":{"date-parts":[[2025,1,18]]}}}