![]() Schmidt MW, Baldridge KK, Boatz JA, Elbert ST, Gordon MS, Jensen JJ, Koseki S, Matsunaga N, Nguyen KA, Su S, Windus TL, Dupuis M, Montgomery JA: General atomic and molecular electronic structure system. Stewart, Stewart Computational Chemistry, Colorado Springs, CO, USA, (2008-2012). Kim S, Thiessen PA, Bolton EE, Chen J, Fu G, Gindulyte A, Han L, He J, He S, Shoemaker BA, Wang J, Yu B, Zhang J, Bryant SH: PubChem Substance and Compound databases. Irwin JJ, Sterling T, Mysinger MM, Bolstad ES, Coleman RG: ZINC: a free tool to discover chemistry for biology. Kanehisa M, Goto S: KEGG: Kyoto Encyclopedia of Genes and Genomes. Mayr H, Ofial AR: Kinetics of electrophile-nucleophile combinations: a general approach to polar organic reactivity. O’Boyle NM, Campbell CM, Hutchison GR: Computational design and selection of optimal organic photovoltaic materials. Hachmann J, Olivares-Amaya R, Atahan-Evrenk S, Amador-Bedolla C, Sanchez-Carrera RS, Gold-Parker A, Vogt L, Brockway AM, Aspuru-Guzik A: The Harvard Clean Energy Project: large-scale computational screening and design of organic photovoltaics on the world community grid. Po R, Bianchi G, Carbonera C, Pellegrino A: All that glisters is not gold: an analysis of the synthetic complexity of efficient polymer donors for polymer solar cells. PM7 values are stored in the PM7_frontier_orbitals.xlsx with the same format.ġ Molecule ID (as appears in the corresponding. Two different sheets are used for the main database and a data set used as final test set in the related publication. Orbital energies are stored in the frontier_orbitals_111725mols.xlsx file. ![]() Each file comprises a header line specifying the number of atoms n, a line with the id of the structure, and n lines containing the element and atomic coordinates, one atom per line. The atomic coordinates obtained with the PM6 and PM7 methods are stored in files ending in ".xyz", one for each molecule. ![]() The format is the standard MDL SDFile generated with ChemAxon Standardizer and OpenBabel. These are the starting structures, previous to geometry relaxation with the MOPAC program. Structures were calculated with the geometry obtained with the PM6 or PM7 semi-empirical method.Įach molecule is stored in its own file, ending in ".sdf". Molecular geometries were relaxed by the PM6 or PM7 methods using the MOPAC software and orbital energies were calculated by the GAMESS program with the B3LYP functional and the 6-31G* basis set. The molecular structures include atomic elements C, H, B, N, O, F, Si, P, S, Cl, Se, and Br. The structures were standardized with ChemAxon Standardizer (JChem 15.4.6, 2015, ChemAxon, ) and OpenBabel (Open Babel Package, version 2.3.1 ) for neutralization and inclusion of all hydrogen atoms. The database was populated by retrieval of similar examples from the ZINC database, the PubChem database and by computationally combining motifs and lists of substituents with the ChemAxon Reactor software, JChem 15.4.6, 2015, ChemAxon (). PM7_frontier_orbitals.xlsx - HOMO and LUMO energies calculated by the PM7 semi-empirical method.įor the database creation, molecular structural motifs were retrieved from organic electronics studies, and collections of dyes, metabolites and electrophiles/nucleophiles. Machine Learning Methods to Predict Density Functional Theory B3LYP Energies of HOMO and LUMO Orbitals.įrontier_orbitals_111725mols_ - 111275 molecules in the MDL SDFile formatįrontier_orbitals_111725mols.xlsx - HOMO and LUMO orbital energies for 111275 neutral organic moleculesĬoordinates_111725mols_xyz.zip - atomic coordinates used for the DFT calculation of the 111275 molecules Latino, Chengcheng Wu, Qingyou Zhang and Joao Aires-de-Sousa: * Florbela Pereira, Kaixia Xiao, Diogo A. HOMO and LUMO orbital energies for 111725 organic molecules calculated at the B3LYP/6-31G*//PM6 or B3LYP/6-31G*//PM7 level of theory.
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