GOSTSHYP and X-HCFF: Molecular Simulation Data Under Pressure with Implicit Solvation

A 252.9 KB dataset containing quantum chemical simulation results for molecular systems under high pressure. The data was generated by Nico Kißing and last updated on 2026-05-26. It demonstrates the combination of pressure simulation methods GOSTSHYP and X-HCFF with the implicit solvation model C-PCM.

Use Cases

• Benchmarking pressure simulation methods based on the described GOSTSHYP and X-HCFF models.
• Investigating the energetic differences between neutral and zwitterionic molecular states under pressure.
• Validating simulated pressure dependencies in Raman spectra against experimental data, as demonstrated for glycine.
• Studying the influence of implicit solvation on reaction pathways, such as the dimerization of orthosilicic acid at elevated pressure.

Strengths

• Data demonstrates a novel combination of pressure simulation methods with implicit solvation, enabling new research avenues.
• Results for glycine show good agreement with experimental Raman spectra under pressure.
• The independent surface construction routine enables stable combinations of methods previously incompatible.

Limitations

• The dataset is small (252.9 KB), indicating limited scope and number of simulated systems.
• Column-level documentation is absent; field semantics must be inferred after download.
• Row count is unknown, which may limit suitability assessment for large-scale analysis.

Provenance

Source

figshare

Collection Method

Generated via quantum chemical simulations using the Q-Chem program package and the described GOSTSHYP and X-HCFF methods.

Freshness

Last updated 2026-05-26 21:43:31; freshness should be verified.