All calculations are then organized in a chemically logical fashion. Firstly, we define a structure as a molecular object with uniquely defined 3D coordinates. For example, each conformer of a species will be stored in a separate structure. All calculation types can be separated into structure-creating calculations (e.g. geometrical optimization, transition structure search, conformer search) and non-structure-creating calculations (e.g. frequency calculation, NMR prediction, single-point energy). As the nonstructure-creating calculations depend on these initial 3D coordinates, their results are linked to their corresponding structure. The parsed data from a calculation is stored in the properties class and also point to the parameters class used to describe its specific conditions (e.g. theory model, basis set).