rankings / suite / NCI-800

NCI-800 — Non-covalent interaction energies

NCI-800 contains 800 molecular structures, referenced against CCSD(T)/CBS, released as r2026.1. It scores Non-covalent interactions (kcal/mol).

Reference generation: Psi4 1.9, jun-cc-pV[T,Q]Z CBS, CP-corrected; S66 + dissociation curves subset

Provenance: Derived from S66/ NBC10 extensions; CC-BY-4.0 dev split