rankings / suite / QM9-X

QM9-X — Atomization & forces of small organics

QM9-X contains 9,214 molecular structures, referenced against CCSD(T)/CBS extrapolated, released as r2026.2. It scores Atomization energy (kcal/mol), Force MAE (meV/Å).

Reference generation: ORCA 6.1, cc-pV[T,Q]Z extrapolation, TightSCF, RIJK def2/JK; geometries ωB97X-D3(BJ)/def2-TZVP

Provenance: Generated in-house from GDB-17 sampling; CC-BY-4.0 dev split