rankings / method / B3LYP-D4 / def2-QZVP

B3LYP-D4 / def2-QZVP

B3LYP-D4 / def2-QZVP is a DFT method — hybrid class · B3LYP + def2-QZVP + D4. ScoreMol scores it on 3 benchmark suites covering Reaction energy, Non-covalent interactions, Atomization energy, each run under the same protocol on held-out reference data with cluster-bootstrap confidence intervals.

Suites: MTK-55, NCI-M-300, QM9-X.