Def2 Basis Sets and 1-Iodopentane

Abstract: 1-iodopentane is one in a series of iodine-containing molecules the Novick Lab has studied. Iodine is a good substitute for xenon, being close in structure and significantly cheaper in cost. The quantity of electrons iodine possesses, however, poses a unique issue when simulating the molecule to determine its structure. Gaussian 16 Rev. C.01 simulations … Read more