Supplementary data files

6.6 KB of supplementary computational chemistry data files, likely containing parameters for Linear Vibronic Coupling (LVC) models and spin-orbit coupling values. The dataset was authored by Dániel Buzsáki and last updated on April 22, 2026. It is shared under a CC-BY-4.0 license on the figshare platform.

Use Cases

• Parameterizing vibronic coupling models for excited-state dynamics based on the described LVC parameters.
• Benchmarking electronic structure methods for spin-orbit coupling calculations based on the provided data.
• Training machine learning models for predicting molecular spectroscopic properties based on quantum chemistry outputs.

Strengths

• Data is openly licensed under CC-BY-4.0, permitting reuse and redistribution.
• Last update timestamp of 2026-04-22 12:07:11 is provided for version tracking.

Limitations

• Description metadata is limited; actual data quality requires manual inspection after download.
• Row count and column-level documentation are absent; field semantics must be inferred after download.
• The dataset is very small at 6.6 KB, indicating a limited scope.

Provenance

Source

figshare

Collection Method

Likely generated from quantum chemistry calculations (MS-CASPT2 and TD-DFT/B3LYP).

Time Range

null

Freshness

Last updated 2026-04-22 12:07:11; freshness should be verified.

Geography

null