Science · Benchmark Report

Accuracy Benchmark Report

Qchemvyx validated against GMTKN55, NIST CCCBDB thermochemical data, and published CCSD(T) reference barriers. MAE values below.

GMTKN55 Benchmark Set

The GMTKN55 database (Goethe University) contains 55 benchmark test sets covering thermochemistry, kinetics, and noncovalent interactions — 2372 single-point energies total. Reference values are CCSD(T)/CBS extrapolations. All MAE values in kcal/mol.

Benchmark Subset	Description	B3LYP-D4	ωB97X-D	PBE0-D3
W4-17	Atomization energies	0.64	0.51	0.78
BH76	H-transfer barrier heights	3.87	1.62	3.24
BH76RC	Reaction energies for BH76	0.81	0.72	0.91
BHROT27	Rotational barriers	0.19	0.16	0.23
S66	Noncovalent interactions	0.55	0.48	0.61
IODATA	Ionization potentials	0.43	0.38	0.51
RSE43	Radical stabilization energies	0.72	0.65	0.80
Weighted MAD	All 55 subsets	1.42	1.08	1.63

All calculations at respective functional with 6-311G++ basis. Reference: CCSD(T)/CBS. Table last updated May 2026.

NIST CCCBDB Validation

Thermochemical validation against experimental data

0.81 kcal/mol Mean absolute error vs NIST ΔHf° (298 K) — 147-molecule test set

96% Structures within 1.5 kcal/mol of NIST experimental value (B3LYP-D4/6-311G++)

18 Reaction classes validated across C, N, O, S, halogen, and transition metal compounds

Access the full benchmark dataset

The complete benchmark dataset and validation scripts are available to research partners upon request. DFT accuracy depends on functional and basis set selection — we encourage independent verification of our reported MAE values against your own reference calculations.

Contact Research Team Read Methodology