Computational Charge and Energy Data for Carbonyl and Alkyl Compounds

A 1.0 GB dataset by Mark Elliott, last updated in April 2026, containing computational chemistry calculations. It includes charge analysis (Hirshfeld, NPA) and free energy data for ethane, propane, aldehydes, ketones, alkanes, hydrates, and alkoxides to challenge textbook models of electronic effects.

Use Cases

• Re-evaluating textbook models of alkyl group electron-donating effects based on charge analysis data.
• Calculating free energy changes for representative reactions involving carbonyls using provided thermodynamic data.
• Benchmarking electronic effects in carbonyl compounds against data for alkanes and hydrates.
• Analyzing changes in electron density via direct electron density subtraction calculations.
• Exploring the energetic consequences of substituents using NBO deletion energies.

Strengths

• Dataset size is 1.0 GB, indicating substantial computational output.
• Data is organized into specific, thematically focused sections (e.g., charge analysis of aldehydes/ketones, thermodynamic analysis of hydrates).
• License is CC-BY-4.0, permitting broad reuse with attribution.

Limitations

• Row count and specific column definitions are unknown, requiring inspection after download.
• Description metadata is limited; actual data quality requires manual inspection after download.

Provenance

Source

Mark Elliott via figshare.

Collection Method

Computational chemistry calculations, likely using quantum chemistry software.

Freshness

Last updated 2026-04-16 11:29:42; freshness should be verified.