Ab Initio Semiclassical Spectra and Trajectories for Phenol

Data for a 2020 publication in the Journal of Chemical Physics. Contains simulated linear and two-dimensional spectra for the S1-S0 electronic transition of phenol, along with excited-state and ground-state ab initio trajectories calculated at the PBE0/6-311G(d,p) level of theory. The dataset was produced by Tomislav Begušić at École Polytechnique Fédérale de Lausanne.

Use Cases

• Benchmarking semiclassical spectroscopy methods based on simulated phenol spectra.
• Training machine learning potentials using ab initio molecular dynamics trajectories.
• Analyzing the S1-S0 electronic transition dynamics in phenol based on the provided trajectories and spectra.

Strengths

• Data is directly linked to a peer-reviewed publication in the Journal of Chemical Physics (Vol. 153, 184110, 2020).
• Includes both simulated spectroscopic data (linear and 2D spectra) and underlying molecular dynamics trajectories.

Limitations

• Column-level documentation is absent; field semantics must be inferred after download.
• Row count and file size are unknown, which may limit suitability assessment.
• Last update date is unknown; freshness unverified.

Provenance

Source

École Polytechnique Fédérale de Lausanne

Collection Method

On-the-fly ab initio semiclassical simulations at the PBE0/6-311G(d,p) level of theory.