ACONFL Benchmark Set

Conformer energies benchmark set of alkane conformers (C₁₂H₂₆, C₁₆H₃₄, C₂₀H₄₂) evaluated against high-level PNO-LCCSD(T)-F12 reference energies.

Dataset Information

• Systems: 50 relative conformer energies across 53 alkane conformer geometries (ACONF12, ACONF16, ACONF20).
• Reference Level: PNO-LCCSD(T)-F12/AVQZ' tight reference conformer energies in kcal/mol.
• Source: Stefan Grimme, Andreas Hansen, and Markus Müller (revised 2023 reference values).
• Geometries: Located inside the ACONFL/ folder, structured as standard mol.xyz files.
• Evaluation: The .res file contains relative conformer reference energies in kcal/mol. Use the tmer2++ script to evaluate calculated energies against these references.