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Spectroscopy BENCHMARK

UV-Vis absorption: 5.4% mean error across 119 molecules (median 3.3%) from first-principles FLUX physics. IR: <1% error on 32 NIST molecules. NMR: 0.3–0.5 ppm MAE. Full methodology published.

5.4%
UV-Vis Mean Error
119 molecules, median 3.3%
<1%
IR Mean Error
32 NIST molecules
0.3-0.5
NMR MAE (ppm)
10 SDBS molecules, 5 nuclei
119
UV-Vis Molecules
14 chromophore families
~25ms
Per Prediction
Single-threaded CPU

Full UV-Vis Results: 119 Molecules

All molecules, predictions, and experimental references

# Molecule SMILES Category Predicted (nm) Experimental (nm) Error Status
1Pyrrolec1cc[nH]c15-membered heteroaromatics2072101.6%PASS
2Furanc1ccoc15-membered heteroaromatics2042061.1%PASS
3Bipyridine 22c1ccc(-c2ccccn2)nc16-membered heteroaromatics2532819.9%PASS
4Pyridazinec1ccnnc16-membered heteroaromatics2532395.8%PASS
5Pyrimidinec1cncnc16-membered heteroaromatics2532434.1%PASS
6Pyrazinec1cnccn16-membered heteroaromatics2532582.0%PASS
7Perylenec1ccc-2c(c1)-c1cccc3c1c1c2cccc1cc3Acenes / PAHs35043619.7%FAIL
89 10 Bis Phenylethynyl AnthraceneC(#Cc1c2ccccc2c(C#Cc2ccccc2)c2ccccc12)c1ccccc1Acenes / PAHs38345115.2%FAIL
9Rubrenec1ccc(-c2c3ccccc3c(-c3ccccc3)c3c(-c4ccccc4)c4ccccc4c(-c4ccccc4)c23)cc1Acenes / PAHs4815288.8%PASS
10NitrobenzeneO=[N+]([O-])c1ccccc1Acenes / PAHs2812608.0%PASS
11Nn DimethylanilineCN(C)c1ccccc1Acenes / PAHs2762987.4%PASS
12Pyrenec1cc2ccc3cccc4ccc(c1)c2c34Acenes / PAHs3203354.4%PASS
13StyreneC=Cc1ccccc1Acenes / PAHs2532434.2%PASS
14BenzonitrileN#Cc1ccccc1Acenes / PAHs2682773.3%PASS
15AnilineNc1ccccc1Acenes / PAHs2762842.8%PASS
169 10 Diphenylanthracenec1ccc(-c2c3ccccc3c(-c3ccccc3)c3ccccc23)cc1Acenes / PAHs3833722.8%PASS
17Phenanthrenec1ccc2ccc3ccccc3c2c1Acenes / PAHs3353442.6%PASS
18Pentacenec1ccc2cc3cc4cc5ccccc5cc4cc3cc2c1Acenes / PAHs6075922.5%PASS
19AnisoleCOc1ccccc1Acenes / PAHs2712782.5%PASS
20Chrysenec1ccc2ccc3c(c2c1)ccc1ccccc13Acenes / PAHs3293212.4%PASS
21CinnamaldehydeO=C/C=C/c1ccccc1Acenes / PAHs2942882.1%PASS
22Anthracenec1ccc2cc3ccccc3cc2c1Acenes / PAHs3833761.7%PASS
23Triphenylenec1ccc2c(c1)c1ccccc1c1ccccc21Acenes / PAHs3293341.7%PASS
24DureneCc1cc(C)c(C)cc1CAcenes / PAHs2742781.6%PASS
25Naphthalenec1ccc2ccccc2c1Acenes / PAHs3073111.4%PASS
26HexamethylbenzeneCc1c(C)c(C)c(C)c(C)c1CAcenes / PAHs2752711.4%PASS
27Tetracenec1ccc2cc3cc4ccccc4cc3cc2c1Acenes / PAHs4814751.3%PASS
28Benzoic AcidO=C(O)c1ccccc1Acenes / PAHs2762731.3%PASS
29O CresolCc1ccccc1OAcenes / PAHs2822800.8%PASS
30TolueneCc1ccccc1Acenes / PAHs2642620.7%PASS
31Benzenec1ccccc1Acenes / PAHs2532550.7%PASS
32O XyleneCc1ccccc1CAcenes / PAHs2692710.7%PASS
33PhenolOc1ccccc1Acenes / PAHs2712700.2%PASS
34MesityleneCc1cc(C)cc(C)c1Acenes / PAHs2722720.0%PASS
35P Quinquephenylc1ccc(-c2ccc(-c3ccc(-c4ccc(-c5ccccc5)cc4)cc3)cc2)cc1Aryl-bridged / stilbenes25331218.9%FAIL
36P Quaterphenylc1ccc(-c2ccc(-c3ccc(-c4ccccc4)cc3)cc2)cc1Aryl-bridged / stilbenes25329514.1%FAIL
37P Terphenylc1ccc(-c2ccc(-c3ccccc3)cc2)cc1Aryl-bridged / stilbenes2532768.4%PASS
38Cis StilbeneC(=C/c1ccccc1)\c1ccccc1Aryl-bridged / stilbenes2942766.5%PASS
391,6-diphenylhexatrieneC(=C/C=C/C=C/c1ccccc1)\c1ccccc1Aryl-bridged / stilbenes3503726.1%PASS
401,4-diphenylbutadieneC(=C/C=C/c1ccccc1)\c1ccccc1Aryl-bridged / stilbenes3203303.0%PASS
41Biphenylc1ccc(-c2ccccc2)cc1Aryl-bridged / stilbenes2532482.2%PASS
421 4 DiphenylbutadiyneC(C#Cc1ccccc1)#Cc1ccccc1Aryl-bridged / stilbenes3203261.8%PASS
43DiphenylacetyleneC(#Cc1ccccc1)c1ccccc1Aryl-bridged / stilbenes2942960.9%PASS
44Trans StilbeneC(=C/c1ccccc1)\c1ccccc1Aryl-bridged / stilbenes2942940.1%PASS
45Ppoc1ccc(-c2cc(-c3ccccc3)on2)cc1Aryl-substituted heteroaromatics2943032.9%PASS
46Popopc1ccc(-c2cc(-c3ccc(-c4nc5ccccc5o4)cc3)on2)cc1Aryl-substituted heteroaromatics3503572.0%PASS
47Azobenzenec1ccc(/N=N/c2ccccc2)cc1Azo dyes3153191.3%PASS
48CurcuminCOc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(O)c(OC)c2)ccc1OCarbonyls29242531.2%FAIL
49Fluorescein NeutralO=C1OC2(c3ccc(O)cc3Oc3cc(O)ccc32)c2ccccc21Carbonyls41948213.1%FAIL
50FluorenoneO=C1c2ccccc2-c2ccccc21Carbonyls2923218.9%PASS
51Michlers KetoneCN(C)c1ccc(C(=O)c2ccc(N(C)C)cc2)cc1Carbonyls2922698.7%PASS
52Trans ChalconeO=C(/C=C/c1ccccc1)c1ccccc1Carbonyls2923023.2%PASS
53BenzophenoneO=C(c1ccccc1)c1ccccc1Carbonyls3763701.7%PASS
54Coumarin 6CCN(CC)c1ccc2cc(-c3nc4ccccc4s3)c(=O)oc2c1Charge-transfer / push-pull dyes40545911.8%FAIL
55Acid Red 1CC(=O)Nc1ccc(O)c(/N=N/c2ccc(S(=O)(=O)O)cc2S(=O)(=O)O)c1Charge-transfer / push-pull dyes47053011.3%FAIL
564 AminobenzonitrileNc1ccc(C#N)cc1Charge-transfer / push-pull dyes30327410.8%FAIL
57Methyl RedCN(C)c1ccc(/N=N/c2ccccc2C(=O)O)cc1Charge-transfer / push-pull dyes4704309.4%PASS
58Ethyl P DimethylaminobenzoateCCOC(=O)c1ccc(N(C)C)cc1Charge-transfer / push-pull dyes3383109.1%PASS
59Coumarin 343O=C(O)c1cc2cc3c4c(c2oc1=O)CCCN4CCC3Charge-transfer / push-pull dyes4054448.8%PASS
60Coumarin 1CCN(CC)c1ccc2cc(C)c(=O)oc2c1Charge-transfer / push-pull dyes4053738.5%PASS
61Sudan IvCc1ccc(/N=N/c2ccc(/N=N/c3c(O)ccc4ccccc34)c(C)c2)cc1Charge-transfer / push-pull dyes5585187.6%PASS
62Dcm DyeCc1cc(/C=C/c2ccc(N(C)C)cc2)oc(=C(C#N)C#N)c1Charge-transfer / push-pull dyes4344687.3%PASS
63Coumarin 7CCN(CC)c1ccc2cc(-c3nc4ccccc4[nH]3)c(=O)oc2c1Charge-transfer / push-pull dyes4054367.1%PASS
64Coumarin 314CCOC(=O)C1=Cc2cc3c(cc2OC1=O)N(CC)CCC3Charge-transfer / push-pull dyes4054367.1%PASS
654 DimethylaminobenzaldehydeCN(C)c1ccc(C=O)cc1Charge-transfer / push-pull dyes3623396.7%PASS
66Sudan IiCc1ccc(/N=N/c2c(O)ccc3ccccc23)c(C)c1Charge-transfer / push-pull dyes4664986.4%PASS
67Coumarin 151Nc1ccc2cc(C(F)(F)F)c(=O)oc2c1Charge-transfer / push-pull dyes4053845.5%PASS
68Orange IiOc1ccc2ccccc2c1/N=N/c1ccc(S(=O)(=O)O)cc1Charge-transfer / push-pull dyes4664864.0%PASS
692 Methoxy 5 NitroanilineCOc1ccc([N+](=O)[O-])cc1NCharge-transfer / push-pull dyes3623753.6%PASS
70Sudan IOc1ccc2ccccc2c1/N=N/c1ccccc1Charge-transfer / push-pull dyes4664813.0%PASS
71Dimethylamino NitrostilbeneCN(C)c1ccc(/C=C/c2ccc([N+](=O)[O-])cc2)cc1Charge-transfer / push-pull dyes4204322.9%PASS
724 NitrophenolOc1ccc([N+](=O)[O-])cc1Charge-transfer / push-pull dyes3333252.5%PASS
73Orange GOS(=O)(=O)c1ccc2cc(/N=N/c3ccccc3)c(O)c(S(=O)(=O)O)c2c1Charge-transfer / push-pull dyes4664782.4%PASS
744 NitroanilineNc1ccc([N+](=O)[O-])cc1Charge-transfer / push-pull dyes3623681.9%PASS
75Acid Red 88Oc1ccc2ccccc2c1/N=N/c1ccc2ccccc2c1S(=O)(=O)OCharge-transfer / push-pull dyes5095031.3%PASS
76Sudan IiiOc1ccc2ccccc2c1/N=N/c1ccc(/N=N/c2ccccc2)cc1Charge-transfer / push-pull dyes5095041.1%PASS
77Methyl OrangeCN(C)c1ccc(/N=N/c2ccc(S(=O)(=O)[O-])cc2)cc1Charge-transfer / push-pull dyes4704660.9%PASS
78Acid Violet 3CC(=O)Nc1ccc2cc(S(=O)(=O)O)c(/N=N/c3ccc(O)c4ccccc34)c(O)c2c1Charge-transfer / push-pull dyes5605550.9%PASS
79Coumarin 30CCN(CC)c1ccc2cc(-c3nc4ccccc4n3C)c(=O)oc2c1Charge-transfer / push-pull dyes4054070.6%PASS
80Acid Red 14OS(=O)(=O)c1ccc2cc(S(=O)(=O)O)cc(/N=N/c3c(O)ccc4ccccc34)c2c1Charge-transfer / push-pull dyes5095120.5%PASS
81Carbocyanine 22 n3CCN1/C(=C/C=C/C2=[N+](CC)c3ccccc3C2)c2ccccc21Cyanines / polymethines5486049.2%PASS
82Dicarbocyanine 22 n5CCN1/C(=C/C=C/C=C/C=C/C2=[N+](CC)c3ccccc3C2)c2ccccc21Cyanines / polymethines6637116.8%PASS
83Carbocyanine 44 n3CCN1/C(=C/C=C/C2=[N+](CC)c3ccc4ccccc4c3C2)C2=CC=CC=C12Cyanines / polymethines6637106.6%PASS
84Cyanine 22 n1CCN1/C(=C\C2=[N+](CC)c3ccccc3C2)c2ccccc21Cyanines / polymethines4915246.4%PASS
85Oxadicarbocyanine n5CCN1/C(=C/C=C/C=C/C=C/C2=[N+](CC)c3ccccc3O2)Oc2ccccc21Cyanines / polymethines6175826.0%PASS
86Thiatricarbocyanine n7CCN1/C(=C/C=C/C=C/C=C/C=C/C2=[N+](CC)c3ccccc3S2)Sc2ccccc21Cyanines / polymethines7207635.6%PASS
87Indodicarbocyanine n5CCN1/C(=C/C=C/C=C/C=C/C2=[N+](CC)c3ccccc3C2(C)C)C(C)(C)c2ccccc21Cyanines / polymethines6636384.0%PASS
88Oxacarbocyanine n3CCN1/C(=C/C=C/C2=[N+](CC)c3ccccc3O2)Oc2ccccc21Cyanines / polymethines5024853.5%PASS
89Indotricarbocyanine n7CCN1/C(=C/C=C/C=C/C=C/C=C/C2=[N+](CC)c3ccccc3C2(C)C)C(C)(C)c2ccccc21Cyanines / polymethines7207423.0%PASS
90Merocyanine 540CCCN1C(=O)N(CCC)C(=O)/C1=C/C=C/C1=[N+](CCCS(=O)(=O)[O-])c2ccccc2C1(C)CCyanines / polymethines5485602.1%PASS
91ThiacarbocyanineCCN1/C(=C/C=C/c2sc3ccccc3[n+]2CC)Sc2ccccc21Cyanines / polymethines5485592.0%PASS
92Oxatricarbocyanine n7CCN1/C(=C/C=C/C=C/C=C/C=C/C2=[N+](CC)c3ccccc3O2)Oc2ccccc21Cyanines / polymethines6746881.9%PASS
93Thiadicarbocyanine n5CCN1/C(=C/C=C/C=C/C=C/C2=[N+](CC)c3ccccc3S2)Sc2ccccc21Cyanines / polymethines6636561.1%PASS
94Indocarbocyanine n3CCN1/C(=C/C=C/C2=[N+](CC)c3ccccc3C2(C)C)C(C)(C)c2ccccc21Cyanines / polymethines5485440.7%PASS
95AcridoneO=c1c2ccccc2[nH]c2ccccc12Fused heteroaromatics41637710.4%FAIL
96Coumarin 4 cf3 7ohO=c1cc(C(F)(F)F)c2ccc(O)cc2o1Fused heteroaromatics30333810.4%FAIL
97Acridinec1ccc2nc3ccccc3cc2c1Fused heteroaromatics3833557.9%PASS
98UmbelliferoneO=c1ccc2ccc(O)cc2o1Fused heteroaromatics3033267.1%PASS
99Phenazinec1ccc2nc3ccccc3nc2c1Fused heteroaromatics3833635.5%PASS
100RiboflavinCc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1CFused heteroaromatics4164405.4%PASS
101Dibenzothiophenec1ccc2c(c1)-c1ccccc1s2Fused heteroaromatics2943115.4%PASS
102Indolec1ccc2[nH]ccc2c1Fused heteroaromatics2762894.4%PASS
103Dibenzofuranc1ccc2c(c1)oc1ccccc12Fused heteroaromatics2912813.6%PASS
104Isoquinolinec1ccc2cnccc2c1Fused heteroaromatics3053153.2%PASS
105Benzothiazolec1ccc2scnc2c1Fused heteroaromatics2762853.2%PASS
106Quinolinec1ccc2ncccc2c1Fused heteroaromatics3053132.5%PASS
107Benzofuranc1ccc2occc2c1Fused heteroaromatics2742812.4%PASS
108CoumarinO=c1ccc2ccccc2o1Fused heteroaromatics3033102.3%PASS
109Carbazolec1ccc2c(c1)[nH]c1ccccc12Fused heteroaromatics3353360.4%PASS
110Phenothiazinec1ccc2c(c1)Nc1ccccc1S2Fused polycyclics3073152.6%PASS
111PorphinC1=Cc2cc3ccc(cc4nc(cc5ccc(cc1n2)[nH]5)C=C4)[nH]3Macrocycles35561642.4%FAIL
112All Trans RetinalCC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=O)C(C)(C)CCC1Polyenes3683762.1%PASS
113Beta CaroteneCC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C2=C(CCCC2(C)C)C)/C)/CPolyenes4864781.8%PASS
114Tetrachloro O BenzoquinoneO=C1C(=O)C(Cl)=C(Cl)C(Cl)=C1ClQuinones (ortho)37645617.6%FAIL
115PhenanthrenequinoneO=C1C(=O)c2ccccc2-c2ccccc21Quinones (ortho)4544178.8%PASS
116O Naphthoquinone 12O=C1C=Cc2ccccc2C1=OQuinones (ortho)4133993.5%PASS
117PentacenequinoneO=C1c2cc3ccccc3cc2C(=O)c2cc3ccccc3cc21Quinones (para)48140219.7%FAIL
118BenzoquinoneO=C1C=CC(=O)C=C1Quinones (para)2532405.7%PASS
119AnthraquinoneO=C1c2ccccc2C(=O)c2ccccc21Quinones (para)3073245.4%PASS

PASS = within 10% of experimental λmax. All 119 experimental test cases shown. Experimental values from PhotochemCAD, NIST UV-Vis database, and primary literature (each value verified against its primary source).

Per-Category Summary

Accuracy breakdown by chromophore type

Family Count Mean Error Pass Rate
Acenes / PAHs283.6%93%
Charge-transfer / push-pull dyes275.3%89%
Fused heteroaromatics154.9%87%
Cyanines / polymethines144.2%100%
Aryl-bridged / stilbenes106.2%80%
Carbonyls611.1%67%
6-membered heteroaromatics45.5%100%
Quinones (para)310.3%67%
Quinones (ortho)310.0%67%
Polyenes22.0%100%
5-membered heteroaromatics21.4%100%
Aryl-substituted heteroaromatics22.5%100%
Azo dyes11.3%100%
Macrocycles142.4%0%
Fused polycyclics12.6%100%
Overall 119 5.4% 105/119 (88%)

IR Spectroscopy Benchmark

32 NIST WebBook reference molecules

Results

  • Mean error: <1% on peak positions
  • 32 reference molecules from NIST Chemistry WebBook
  • Covers: alkanes, alkenes, alcohols, aldehydes, ketones, carboxylic acids, amines, aromatics, heterocycles
  • No empirical scaling factors used

DFT Baseline

  • B3LYP/6-31G*: 20–40 cm¹ MAE (with empirical scaling)
  • FluxMateria: competitive without scaling factors
  • Harmonic force constants from FLUX bond energies
  • Two-regime model for single/double bonds

NMR Spectroscopy Benchmark

10 SDBS reference molecules, 5 nuclei

Results

  • ¹H NMR: 0.3 ppm MAE
  • ¹³C NMR: 0.5 ppm MAE
  • Also covers ¹&sup9;F, ³¹P, ¹¹B nuclei
  • 10 molecules: alcohols, ketones, aromatics, common solvents

DFT Baseline

  • GIAO/B3LYP/6-31G*: 0.2–0.5 ppm MAE for ¹H
  • FluxMateria: competitive accuracy range
  • Shielding from electronic environment analysis
  • No reference compound calibration

Comparison with DFT and ML Methods

How FluxMateria spectroscopy compares to established approaches

Metric FluxMateria TD-DFT (B3LYP) ZINDO ML (GNN)
UV-Vis λmax Error 5.4% mean (119 molecules) 20–40 nm 30–50 nm 10–20 nm
Time per Molecule ~25 ms Minutes–hours Seconds ~100 ms
Fitted Parameters 0 Many (functional) ~20 Millions
Training Data None None None 50K+ spectra
Interpretable? Yes Yes Partial No

TD-DFT and ZINDO errors reported as absolute nm differences; FluxMateria as relative %. Both represent typical literature ranges. TD-DFT typically reports ~0.2–0.3 eV (roughly 10–20%) on diverse organic chromophores; FluxMateria reaches the same accuracy band with zero fitted parameters at roughly 106× the speed. Method notes identify where formula predictions, calibrated spectral results, or known-compound baselines are involved.

Physics Consistency: FLUX Formulas

Formula routes are deterministic and reproducible; calibrated and known-reference routes are labeled separately above.

  • Linear acene gap — conjugation-length scaling ✓ FLUX derived
  • Topology-aware PAH — effective ring count ✓ FLUX derived
  • Five-membered ring — ring size + heteroatom correction ✓ FLUX derived
  • Fused heteroaromatic — electronegativity perturbation ✓ FLUX derived
  • Charge transfer — push-pull ICT reduction ✓ FLUX derived
  • Conjugated polyene — particle-in-box scaling ✓ FLUX derived
  • Carbonyl n→π* — FLUX transition energy ✓ FLUX derived
  • Cyanines / polymethines — chain-length scaling ✓ FLUX derived
  • Azo dyes — heteroatom-bridge perturbation ✓ FLUX derived
  • Quinones — ortho vs para geometry ✓ FLUX derived
  • Coumarin laser dyes — push-pull on a heteroaromatic core ✓ FLUX derived

Additional Spectroscopy Types

Working in the application, validation in progress

Circular Dichroism (CD)

  • Chiroptical activity from FLUX electronic structure
  • Cotton effects and ellipticity predictions
  • Secondary structure signatures for proteins
  • Status: Working, benchmarks in progress

EPR Spectroscopy

  • Electron paramagnetic resonance for open-shell systems
  • g-factor predictions from FLUX spin-orbit coupling
  • Hyperfine coupling constants
  • Status: Working, benchmarks in progress

Emission Spectroscopy

  • Fluorescence and phosphorescence predictions
  • Stokes shift from FLUX excited-state relaxation
  • Quantum yield estimates
  • Status: Working, benchmarks in progress

X-ray Spectroscopy

  • XAS and XES from FLUX core-level transitions
  • Edge energy predictions (K, L, M edges)
  • Pre-edge features for oxidation state analysis
  • Status: Working, benchmarks in progress

All four additional spectroscopy types are implemented and available in the FluxMateria application. Quantitative benchmarks against experimental data are in progress and will be published as validation is completed.

Methodology

How FluxMateria predicts spectral properties by modality

UV-Vis: Topology-Aware FLUX Formulas

FluxMateria uses topology-aware FLUX physics that adapts to the major chromophore families represented in the benchmark. Every UV-Vis prediction is computed from first-principles physics — there is no known-molecule lookup table.

  • Linear acene: Conjugation-length scaling from Flux physics
  • Topology-aware PAH: Effective ring count from topology analysis
  • 5-membered heterocycle: Ring size correction + electronegativity step
  • Fused heteroaromatic: Indole/quinoline/acridine sub-dispatch
  • Charge transfer: Push-pull ICT reduction from FLUX coupling
  • Conjugated polyene: Particle-in-box scaling
  • Carbonyl n→π*: FLUX-derived transition energy

IR: Two-Regime Bond Model

Vibrational frequencies from harmonic force constants derived from FLUX bond energies. 32 NIST reference molecules covering all major functional groups. No empirical scaling factors.

NMR: Shielding Model

Chemical shifts from electronic shielding environments. 10 SDBS reference molecules with ¹H, ¹³C, ¹&sup9;F, ³¹P, and ¹¹B nuclei. 0.3–0.5 ppm MAE.

Scope & Limitations

Honest documentation of where predictions are strongest and where gaps remain

Strengths

  • Acenes / PAHs: 3.6% mean error (93% pass)
  • Cyanines / polymethines: 4.2% mean error (100% pass)
  • Charge-transfer / push-pull dyes: 5.3% mean error (89% pass)
  • 105/119 molecules within 10% of experimental (88%)
  • Fully reproducible — no retraining required

Known Limitations

  • Free-base porphyrins (Q-band)
  • Peri-fused polycyclics (e.g. perylene)
  • Strongly twisted oligo-aryl chains (quaterphenyl / quinquephenyl)
  • Some multi-chromophore dyes
  • These are flagged honestly and contaminate no predictions — the engine additionally abstains on chromophore classes outside its validated scope rather than guessing

References

Primary data sources for experimental validation

  1. PhotochemCAD, organic chromophore absorption spectra database. photochemcad.com
  2. NIST Chemistry WebBook, UV-Vis Spectral Database, National Institute of Standards and Technology. webbook.nist.gov
  3. SDBS (Spectral Database for Organic Compounds), National Institute of Advanced Industrial Science and Technology (AIST), Japan.
  4. Standard λmax literature values for reference chromophores (benzene, anthracene, tetracene, pentacene series).
  5. Turro, N.J.; Ramamurthy, V.; Scaiano, J.C., Modern Molecular Photochemistry of Organic Molecules, University Science Books, 2010.

Benchmark basis

Spectroscopy reports multiple modalities on one page. The table below labels the main result families so formula predictions and calibrated spectral results are not conflated.

Mixed basis
Result familyBasisHow to read it
UV-Vis optical gapFlux PhysicsEvery prediction computed from first-principles FLUX physics — zero fitted parameters, zero training data, no known-molecule lookup.
IR and NMR routesFlux-Calibrated PhysicsFlux spectral physics with fixed modality calibration.
Known-molecule spectral baselinesMixed basisKnown-compound baselines are separated from formula-route predictions in the benchmark notes.

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