472 organic charge neutral molecules are cataloged in this thermochemistry dataset calculated at 298 K. The data provides molecular properties derived from the B3LYP functional with D3B(J) dispersion corrections and the def2-SVP basis set.
Use Cases
- Train machine learning models to predict thermochemical properties using the 472 organic molecule structures.
- Benchmark quantum mechanical calculations against the B3LYP D3B(J)/def2-SVP results.
- Evaluate the influence of dispersion corrections on the thermochemistry of neutral organic species at 298 K.
- Analyze the relationship between molecular structure and thermochemical stability for charge neutral organic compounds.
Strengths
- Includes 472 organic charge neutral molecules
- Thermochemical properties calculated at a standard temperature of 298 K
- Utilizes the B3LYP functional combined with D3B(J) dispersion corrections
- Employs the def2-SVP basis set for all molecular calculations