Sensitivity Analysis of DP4+ with the Probability Distribution Terms: Development of a Universal and Customizable Method

DP4+ is a popular tool for structural elucidation using GIAO NMR calculations. The method was built with 16 statistical parameters μ,σ,ν, which depend on the level of theory. Herein, we deeply analyzed the sensitivity of DP4+ when using improper μ,σ,ν sets, a common situation found in the literature. The results led us to develop a customizable DP4+ methodology that allows preliminary calculations at any desired level of theory using a small set of training molecules.