suppmat_figure1. 487KB Jun 05 2011 09:30:56 PM
Teks penuh
Garis besar
Dokumen terkait
[r]
School of Chemistry, University of Southampton, Highfield, Southampton, SO17 1BJ, UK.
Ground and excited state CASPT 2 geometry optimisations of small organic molecules.
Tables of cartesian coordinates optimized at MP2 level and the total energies computed at CCSD(T) level of all species mentioned in the text and influence of basis sets (Tables
Partial atomic charges were obtained using CHELPG to fit the charges to the quantum mechanical electrostatic potential computed from ab initio 6-31G** wave functions calculated with
Mass-weighted cartesian displacement coordinates (in angstroms) calculated for phenol
Binding Energies and Geometries for Guanidinium Ion-Water
using analytical HF force constants and tight convergence cutoffs in geometry optimizations.. Units: electronic
