Bond Engine BENCHMARK
1,361 observables across 64 elements. Bond lengths at 0.079% and bond energies at 0.289% mean error. Flux-encoded bond-family formulas with provenance notes.
1,361 observables across 64 elements. Bond lengths at 0.079% and bond energies at 0.289% mean error. Flux-encoded bond-family formulas with provenance notes.
453 bonds across single, double, triple, and aromatic types
| Category | Bonds | Mean Error | Max Error | Status |
|---|---|---|---|---|
| p-block single | 276 | 0.074% | 2.0% | PASS |
| d-block single | 435 | 0.061% | 1.5% | PASS |
| s-block single | 55 | 0.091% | 2.0% | PASS |
| Double bonds | 50 | 0.12% | 2.56% | PASS |
| Triple bonds | 8 | 0.08% | 0.5% | PASS |
| Aromatic | 4 | 0.05% | 0.2% | PASS |
| Overall | 453 | 0.079% | 2.56% | PASS |
Only S=O exceeds 1% error (at −2.56%). All other bonds <1%.
908 bonds validated against CRC Handbook and Morse R2PI data
| Category | Bonds | Mean Error | ≤1.0% | Status |
|---|---|---|---|---|
| p-block singles | 276 | 0.25% | 96% | PASS |
| d-block singles (TM-TM) | 74 | 0.31% | 95% | PASS |
| d-block singles (TM-pblock) | 348 | 0.29% | 96% | PASS |
| s-block singles | 29 | 0.42% | 90% | PASS |
| Double bonds | 56 | 0.30% | 95% | PASS |
| Triple bonds | 6 | 0.18% | 100% | PASS |
| Overall | 908 | 0.289% | 96% | PASS |
64 elements across the periodic table
B, C, N, O, F, Al, Si, P, S, Cl, Ga, Ge, As, Se, Br, In, Sn, Sb, Te, I, Tl, Pb, Bi, At
Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn, Y, Zr, Nb, Mo, Tc, Ru, Rh, Pd, Ag, Cd, La, Hf, Ta, W, Re, Os, Ir, Pt, Au, Hg
H, Li, Na, K, Rb, Cs, Be, Mg, Ca, Sr
Transparency about where the engines are least accurate
Only 4 bonds exceed 0.5% error:
Largest deviations from experiment:
See the full head-to-head comparison against DFT, CCSD(T), and empirical tables on the Chemistry module page.
View Full Comparison →Experimental reference data sources
Machine-readable benchmark values for independent review and reproducible analysis, covering the bond lengths and bond energies reported on this page.
Originator: FluxMateria
How FluxMateria computes and validates bond properties
Bond properties use Flux-encoded formula families and physical terms. Every reported value is deterministic, reproducible, and tied to the published benchmark package.
Every engine output is compared against published experimental data. Primary sources: CRC Handbook of Chemistry and Physics, Morse R2PI spectroscopy (Utah group).
What this benchmark covers and where it has boundaries
The headline chemistry benchmark reports the full scored set: 453 bond-length observables, 908 bond-energy observables, and 1,361 total scored observables.
The public downloadable packet currently includes 55 bond-length rows and 906 bond-energy rows. The length export is a public subset of the full scored registry; the energy export is the current public row-level export.
Category rows are diagnostic and may overlap. Use the Overall rows and headline registry counts for benchmark totals rather than summing diagnostic categories.
Primary data sources for experimental validation
Bond and reaction-property results on this page are computed from Flux chemistry terms. Benchmark references are used to measure accuracy.
Submit 20-100 bond lengths, bond energies, or thermochemical cases with hidden targets where possible. FluxMateria returns frozen predictions before scoring.