Geant4-DNA simulation performed with half-cylinder DNA geometry with a 10 bp separation defined for DSB induction and damage determined by an energy threshold of 8.22 eV. Standard errors calculated based on 103 repeats. Full size image Discussion This work presents the results of the first ...
Hydrides NH42, OH4, and ClH4+ of type MH4E have a single energy minimum at Td: CH42, SiH42, PH4, and SH4 each have two minima, one at Td (more stable for SH4 only) and one at an SF4-like C2v geometry, which is the more stable for CH42, SiH42 and PH4. D3h and C4V...
Give the VSEPR designation (AXmEn), electron geometry, and molecular geometry for NI3. Use VSEPR theory to decide which one of the following molecules and ions will have a trigonal pyramidal geometry. (The central atom is always first in the fo...
Chong DP, Bureau C (2000) Accurate density-functional calcu- lation of core-electron binding energies with a scaled polarized triple-zeta basis set: VII. Effects of poorer geometry and poorer basis sets. J Electron Spectrosc Relat Phenom 106:1-6...
The equilibrium configurations of the anions CF3SF4CH3- and CF3SF4CF3- are found to be a zigzag geometry with (2)A electronic state. Three different types of the neutral-anion energy separation reported in this work are the adiabatic electron affinity (EA(ad)), the vertical electron ...
The target and scattering calculations were, therefore, performed in 𝐶2𝑣C2v molecular point group symmetry at the experimental equilibrium geometry r𝑒e = 1.618 Å [32] using the 6-311G* basis set for the Cl and F atoms. The self-consistent field (SCF) calculations yielded the ...