(R)-tert-butyl-1-(aminomethyl)-8-methoxy-1,2,4,5-tetrahydro-3H-benzo[d]azepine-3-carboxylate

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Comparison between experimental (black) and simulated VCD spectra (red) obtained using:
1) the DFT Boltzmann factors (DFT BWs, upper spectrum)
2) optimised Boltzmann factors obtained using the GA_VCD protocol (GA-BWs, middle spectrum)
3) optimised Boltzmann factors obtained by applying the GA-VCD protocol for the opposite enantiomer (opposite enantiomer GA-BWs, lower spectrum). The GA-VCD protocol employs a genetic algorithm (GA), the procedure is described in the following article: DOI: 10.1039/c9sc02866h.