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A Procedure For Computing Hydrocarbon Strain Energies Using Computational Group Equivalents, With Application To 66 Molecules, Paul R. Rablen
A Procedure For Computing Hydrocarbon Strain Energies Using Computational Group Equivalents, With Application To 66 Molecules, Paul R. Rablen
Chemistry & Biochemistry Faculty Works
A method is presented for the direct computation of hydrocarbon strain energies using computational group equivalents. Parameters are provided at several high levels of electronic structure theory: W1BD, G-4, CBS-APNO, CBS-QB3, and M062X/6-31+G(2df,p). As an illustration of the procedure, strain energies are computed for 66 hydrocarbons, most of them highly strained.