Software; software for simulating, quantifying, and analyzing physical and chemical phenomena; software for simulating, quantifying, and analyzing physical and chemical phenomena, namely, reaction mechanisms, reaction products, spectroscopy and energetics, and wherein those properties may be determined for single molecules, solutions, and solids; software for simulating, quantifying, and analyzing physical and chemical phenomena relevant to the design and production of compounds and materials in the bulk chemical, fine chemical, specialty chemical, pharmaceutical, medicinal products, specialty materials and semiconductor manufacturing fields; software as a service for simulating, quantifying, and analyzing physical and chemical phenomena; software as a service for simulating, quantifying, and analyzing physical and chemical phenomena, namely, reaction mechanisms, reaction products, spectroscopy and energetics, and wherein those properties may be determined for single molecules, solutions, and solids; software as a service for simulating, quantifying, and analyzing physical and chemical phenomena relevant to the design and production of compounds and materials in the bulk chemical, fine chemical, specialty chemical, pharmaceutical, medicinal products, specialty materials and semiconductor manufacturing fields