rankings / suite / RXN-1k

RXN-1k — Reaction barriers & reaction energies

RXN-1k contains 1,000 molecular structures, referenced against DLPNO-CCSD(T)/CBS, released as r2026.1. It scores Reaction barriers (kcal/mol).

Reference generation: ORCA 6.1 DLPNO-CCSD(T)/CBS on ωB97X-D3/def2-TZVP stationary points; TS verified by 1 imaginary mode

Provenance: Generated in-house from organic reaction templates; CC-BY-4.0 dev split