mm_mol_suppmat. 72KB Jun 05 2011 09:30:46 PM
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Experimental hydration free energies 11,12 (kcal/mol) and calculated molecular surface area, MSA (Ų), for the 210 neutral organic small molecules in the dataset.. Table
Detailed comparisons of calculated force-field intermolecular interaction energies and geometries to scaled quantum mechanical results: • MMFF94 (Table SM-II). • MMFF94s (Table
TABLE S1: Z-matrix of Geometric Parameters a (Bond in Å, Angle and Torsion in degree) for the HF/6-31G* Fully-Optimized Minimum-Energy Structures of DP, MDP, and TP.. Molecule Bond
b This imaginary frequency arises from selecting the force field stationary state with the geometry closest to the corresponding ab initio structure for comparison.. In this case
Mass-weighted cartesian displacement coordinates (in angstroms) calculated for phenol
While the MM3 force field can easily calculate the vibrational frequencies of the n- butyryl halides, 2-methylpropionyl.. halides, 2,2-dimethyl-propionyl halides, and even much
The electrostatic potential points used are those of the merged sets of points used in the CHELP, CHELPG, and Merz-Kollman methods, except for the two copper complexes where
What is the number of degrees of freedom for an N-stage countercurrent cascade of non-adiabatic
