Atom Condensed Fukui Functions Calculated for 2973 Organic Molecules

Data set Fukui_2973 ================== Atomic NBO charges for non-hydrogen atoms in 2973 small organic molecules at the B3LYP/6-31G*//DFTB level of theory. Related publication: * Qingyou Zhang, Fangfang Zheng, Tanfeng Zhao, Xiaohui Qu, João Aires-de-Sousa: Machine Learning Estimation of Atom Condensed Fukui Functions. Molecular Informatics (2015) DOI: 10.1002/minf.201500113 This data set is publicly available at http://dx.doi.org/10.6084/m9.figshare.1400514 Files ----- Fukui_2973_sdf.tar.gz - 2973 molecules in the MDL SDFile format charges_Fukui_2973.xlsx - NBO atomic charges for the non-hydrogen atoms in neutral and charged species Molecules --------- For a subset of the fragment-like ZINC database [1] consisting of 2973 neutral organic molecules composed from elements H,C,N,O,S, molecular geometries were relaxed by DFTB+ [2] and atomic charges were calculated by the NBO 5.9 program [3] from a natural population analysis on the B3LYP/6-31G* wavefunction. Charged species (+1:cation and -1:anion) were calculated with the geometry obtained for the corresponding neutral species. Format ------ Each molecule is stored in its own file, ending in ".sdf". The format is the standard MDL SDFile generated with the Marvin/JChem 5.8.2, 2012, software [5]. Atomic charges are stored in the charges_Fukui_2973.xlsx file. Three different sheets are used for the neutral, cation and anion species respectively. Column Content ------ ------- 1 Molecule ID (as appears in the corresponding .sdf file name and in the ZINC database) 2,... Atomic charge (in elementary charge units) for atoms in the same sequence as in the corresponding .sdf file References ---------- [1] Irwin JJ, Sterling T, Mysinger MM, Bolstad ES, Coleman RG: ZINC: a free tool to discover chemistry for biology. J Chem Inf Model 2012, 52: 1757-1768. [2] Aradi B, Hourahine B, Frauenheim T: DFTB+, a sparse matrix-based implementation of the DFTB method. J Phys Chem A 2007, 111:2678-5684. [3] NBO 5.9. Glendening ED, Badenhoop JK, Reed AE, JCarpenter JE, Bohmann JA, Morales CM, Weinhold F: Theoretical Chemistry Institute, University of Wisconsin, Madison, WI, 2011; [http://www.chem.wisc.edu/~nbo5]. [4] 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. J Comput Chem 1993, 14:1347-1363. GAMESS Version 11 Aug 2011 (R1) [5] ChemAxon [http://www.chemaxon.com/]