Final atomic charges:Atom 1(Ti): 3.01789464 Atom 2(O ): -1.50888824 Atom ...
Extended Hirshfeld: atomic charges that combine accurate electrostatics with transferabilityToon VerstraelenPaul W AyersVeronique Van SpeybroeckMichel WaroquierAmerican Chemical Society (ACS)247th National spring meeting of the American Chemical Society (ACS)...
Atom: 3O CM5 charge: -0.672191 Hirshfeld charge: -0.294726 Atom: 4Ti CM5 charge: 1.338580 Hirshfeld charge: 0.583632 Atom: 5O CM5 charge: -0.671306 Hirshfeld charge: -0.293852 Atom: 6O CM5 charge: -0.671306 Hirshfeld charge: -0.293852 Summing up all CM5 charges: 0.00007649 可见CM5电荷的大小...
Hirshfeld chargesatomic dipole momentsFukui functionsatoms in moleculesIn the Hirshfeld partitioning of the electron density, the molecular electron density is decomposed in atomic contributions, proportional to the weight of the isolated atom density in the promolecule density, constructed by superimposing...
ATOMIC_CHARGES F #Print atomic CDFT charges during iterations STRENGTH 0 #Initial Lagrangian ...
However, these correlations depend on the valence state and bonding environment of the nitrogen element. The linear relationship only holds within the same category. Possible reasons for this observation are discussed. Key Words: Hirshfeld charge; Information gain; Electrophilicity; Nucleophilicity; ...
Mulliken atomic charges:charge spin C ( 1) -0.965 0.000 C ( 2) -0.582 ...
In the scheme each atomic dipolar moment defined by the deformation density is expanded as contributions from all atoms in the molecule. The corresponding correction charges are then accumulated for each atom together with the original Hirshfeld charge as the predicted charge. All computed charges ...
We present the Voronoi Deformation Density (VDD) method for computing atomic charges. The VDD method does not explicitly use the basis functions but calculates the amount of electronic density that flows to or from a certain atom due to bond formation by spatial integration of the deformation den...
S.Soudani, ...C.Ben Nasr, inSolid State Sciences, 2016 Highlights • A new trichloridocadmate compound, C6H15N2CdCl3·H2O, was synthesized. • The atomic arrangement can be described by one-dimensional polymeric chains of an edge-sharing CdCl5N distortedoctahedra. ...