Common use of Computational Clause in Contracts

Computational. Density functional theory (DFT) calculations have been per- formed with the Gaussian09 software package34 employing the B3LYP functional.35,36 Reaction coordinates have been scanned at the 6-31+G* level of theory to locate transition states and intermediates. The identified structures have been re-optimized with the 6-311++G(2d,p) basis set to obtain more accurate energies. Vibrational frequencies of the possible reaction product structures have also been computed at the B3LYP/6-311++G(2d,p) level of theory. The frequencies of the computed spectra are scaled uniformly with a factor of 0.96 to correct for anharmonicities and are subsequently convoluted with a Gaussian line shape with a full width at half maximum (FWHM) of 30 cm—1 to facilitate compar- ▇▇▇▇ between the experimental and computational spectra.