Vibrational Modes of trans-TBA at Au(111), calculated at PBE+TS level of theory

© 2010 Erik R. McNellis1, Jörg Meyer1 and Karsten Reuter1,2

1 Fritz-Haber-Institut der Max-Planck-Gesellschaft
2 Theoretische Chemie, Technische Universität München

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Vibrational DOS with 20 cm-1 Lorentzian broadening (PDF).

Links to Au(111) adsorbed molecule visualizations:
cis-TBA @ Au(111) (PBE) trans-TBA @ Au(111) (PBE)
cis-TBA @ Au(111) (PBE+TS) trans-TBA @ Au(111) (PBE+TS)

Links to gas-phase molecule visualizations:
cis-TBA in gas phase (PBE) trans-TBA in gas phase (PBE)
cis-TBA in gas phase (PBE+TS) trans-TBA in gas phase (PBE+TS)