%0 Journal Article %T Accuracy of topological analysis of gridded electron densities %+ Groupe matière condensée et matériaux (GMCM) %+ Cristallographie, Résonance Magnétique et Modélisations (CRM2) %+ Laboratoire de d'ElectroSynthèse et Synthèse Organiques (SESO) %+ Istituto di Scienze e Technologie Molecolari, %A Rabiller, Philippe %A Souhassou, Mohamed %A Katan, Claudine %A Gatti, Carlo %A Lecomte, Claude %< avec comité de lecture %@ 0022-3697 %J Journal of Physics and Chemistry of Solids %I Elsevier %V 65 %N 12 %P 1951-1955 %8 2004 %D 2004 %R 10.1016/j.jpcs.2004.08.006 %K electronic structure %K X-ray diffraction %K ab initio calculations %K organic compounds %K inorganic compounds %Z Chemical Sciences/Theoretical and/or physical chemistryJournal articles %X Topological analysis of electron densities sampled on 3D grids have been performed on two different crystalline compounds-ammonium dihydrogen phosphate and urea-using the software package InteGriTy and the results are compared to that of analytical derivation from the software Newprop and TOPOND. Both critical points and integrated quantities are considered with emphasis put on bond critical points and atomic charges. %G English %2 https://univ-rennes.hal.science/hal-01417558/document %2 https://univ-rennes.hal.science/hal-01417558/file/jpcs_2004_HAL.pdf %L hal-01417558 %U https://univ-rennes.hal.science/hal-01417558 %~ UNIV-RENNES1 %~ CNRS %~ OSUR %~ IPR %~ ZZ-IPR-MN %~ UNIV-LORRAINE %~ UR1-SPM %~ UR1-UFR-SPM %~ UR1-HAL %~ UR1-SDLM %~ IPR-ML %~ CRM2-UL %~ TEST-UNIV-RENNES %~ TEST-UR-CSS %~ UNIV-RENNES %~ UR1-MMS