rankings / suite / MTK-55

MTK-55 — Main-group thermochemistry, kinetics & NCI

MTK-55 contains 1,505 molecular structures, referenced against CCSD(T)/CBS composite (GMTKN55-style), released as r2026.2. It scores Reaction energy (kcal/mol).

Reference generation: GMTKN55-style 55 subsets (12 held out); reference CCSD(T)/CBS composite; def2-QZVP, grid 5 for all DFT rows

Provenance: Derived from GMTKN55 with held-out rotation