Each .pdf file in the sidebar includes functional group properties for the molecules published in the study. The properties include the charge, energy, dipole, polarizability, volume, exposed surface area, and average extent of the 0.001 a.u. isodensity surface. The methods used are documented in the first published paper, THEOCHEM770(2006)31-44.
The quantities reported are published in atomic units. The conversion sheet from atomic units to standard units is found in the right column.
Averaged functional group properties published during the study are located in the right column.
Functional group definitions with a superscript 'y' in their names have been derived using symmetry considerations.
Italicized values in the tables of functional group properties indicate those values that have been estimated with the use of the averaged functional group property tables and trends within similar molecules.