How accurately geometry can be predicted

[AZ.14.09.2025]
Although no scalable theoretical predictors of conformers and polymorphs exist nowadays, prediction of geometry of a given conformer or polymorph can be performed with modern DFT-D methods with the accuracy exceeding the accuracy of available experimental data. Here are some benchmark studies:

• Molecules: Stilbene and PPV oligomers
• Molecular crystals: Benchmark datasets of crystalline organic semiconductors (BMCOS)
• Crystalline polymers: P3HT polymorphs