Different methods utizilized to estimate conformational equilibrium enthalpy include : the Westheimer method, the homomorph method, and more simply using estimated enthalpies of nonbonded interactions within a molecule.
2.
The output places emphasis on reporting on nonbonded interactions such as van der Waals force and electrostatics interactions in detail on the solvent, the solution, and the interactions among them.
3.
High selectivity in this addition can be attributed to the placement of sp 2 centers such that transannular nonbonded interactions are minimized, while also placing the methyl substitution in the more energetically favorable position for cyclodecane rings.
4.
Intramolecular nonbonded interactions E _ \ mathrm { nonbonded } are counted only for atoms three or more bonds apart; 1, 4 interactions are scaled down by the " fudge factor " f _ { ij } = 0.5, otherwise f _ { ij } = 1.0.
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