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acs.jpca.8b10241.pdf (Verlagsversion), 4MB
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suppl.zip (Ergänzendes Material), 11MB
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Animations of three representative simulated trajectories in MP4 format (ZIP)
Simulated trajectories in xyz format (ZIP)
Analysis of basis set effects, benchmark coupled-cluster calculations, gradient difference vector structures, molecular structures, and eigenvectors, Lewis structure of morpholine, table of normal modes of morpholine, comments on the definition of parameter Δ, discussion of the raw simulated spectrum and the effect of the Gaussian blur, ground-state conformers of NMM, and Cartesian coordinates of ground- and excited-state equilibrium geometries (PDF)
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