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|Configurations of azobenzene featuring a cis to trans thermal inversion through three channels: inversion, rotation, and rotation assisted by inversion; and configurations of glycine as a simpler comparison molecule. All calculations were performed in FHI-aims software using the Perdew-Burke-Ernzerhof (PBE) exchange-correlation functional with the Tkatchenko-Scheffler (TS) method to account for van der Waals (vdW) interactions. The azobenzene sets contain calculations from several different MD simulations, including two long simulations initialized at 300 K; short simulations (300 steps) initialized at 300 K and shorter (.5fs) timestep; four simulations, two starting from each of cis and trans isomer, at 750 K (initialized at 3000 K); and simulations at 50 K (initialized at 300 K). The glycine isomerization set was built using one MD simulation starting from each of two different minima. Initializatin and simulation temperature were 500 K.
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|Configuration Sets by Name
Azobenzene_inversion — Configurations of Azobenzene relaxed through an inversion channel
Azobenzene_rotation_and_inversion — Configurations of Azobenzene relaxed through rotation assisted by inversion structure
Azobenzene_rotation — Configurations of Azobenzene relaxed through a rotation channel
Glycine — Configurations of Glycine starting from Ip and IIIp isomers
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