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Ground and excited state CASPT 2 geometry optimisations of small organic molecules.
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
The bond lengths were allowed to refine in an interval that was 0.05 Å larger than the maximum values of all occurences of the respective bond, the bond stretching force constants
Dipole means internal electrostatic field, resulting in a point “permanent dipole” located on the first atom in the pair, dipole means
Bond, angle and torsion parameters added to build the MM model of imipenem. Some atom labels are shown in
the molecules and atomic connectivity formulas can be displayed using computer software supplied withb. the
The electronic energies calculated by
Should the formation of two liquid phases (phase splitting) be avoided in the top trays of a heterogeneous azeotropic distillation
