https://www.selleckchem.com/pr....oducts/pf-06882961.h
1 GHz (0.07 cm-1) too high. Finally, the measured transition frequencies are fit using an effective Hamiltonian model, resulting in more precise estimates of the spectroscopic constants.Electronic circular dichroism (ECD) is a powerful spectroscopy method for investigating chiral properties at the molecular level. ECD calculations with the commonly used linear-response time-dependent density functional theory (LR-TDDFT) framework can be prohibitively costly for large systems. To alleviate this problem, we present here an ECD impleme
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