Kulasekera, ErandiPetrie, SimonStranger, RobertHumphrey, Mark2015-12-100276-7333http://hdl.handle.net/1885/63443Density functional theory (DFT) and time-dependent density functional theory (TD-DFT) calculations are reported for a set of organometallic compounds for which the first hyperpolarizability values, β, have previously been determined in the laboratory. Th201410.1021/om500124c2015-12-10