suppmat1604. 45KB Jun 05 2011 09:30:47 PM
Teks penuh
Garis besar
Dokumen terkait
Comparison of equilibrium conformational energies (kcal/mol) for ICFF and MMFF94s rigid models with published MMFF94s results. Initial geometries and corresponding MMFF94s
Schematic representation of cyclical permutation in energy data refinement: (a)Matrix representation for angle 1 data, where two different regions were selected
Given that some of the listed experimental values are wrong, it is fair to ask how a choice
Detailed comparisons of calculated force-field intermolecular interaction energies and geometries to scaled quantum mechanical results: • MMFF94 (Table SM-II). • MMFF94s (Table
[r]
Table with details of the experimental structures used for the force field refinement For the definition of structural parameters see Chart
Empirical and ab initio adiabatic energy surfacs for rotation about the CCCC dihedral in butane.. HCC and CCC angle changes as a function of the HCCC and CCCC dihedral
using analytical HF force constants and tight convergence cutoffs in geometry optimizations.. Units: electronic
