Computational Modelling — Efficient calculation of electronic coupling integrals with the dimer projection method via a density matrix tight-binding potential

8 measurement groups · 37 results

Reported values remain attached to the sample, method, conditions, extraction quality and source location that produced them.

DIPRO electronic-coupling calculations using omegaB97X-D4/TZ2P, PBE-D4/TZ2P, PTB, ZINDO, GFN1-xTB, and DFTB3

JAB69 eclipsed homo-dimer computational test set · Model

PTB 3.7 standalone programme with custom DIPRO post-processing; ZINDO in Gaussian16 C.01; omegaB97X-D4, PBE-D4, and DFTB3 in ADF 2020.102.

Context: computational model set
Measurement source: PDF p5 / article p.144106-4 · IV. Computational Details

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source

DIPRO benchmark statistics for scaled |Jab,eff| against omegaB97X-D4/TZ2P references

HAB79 co-planar dimer computational fit set · Model

HAB79 benchmark; all outliers retained; PTB scaled using f = 1.921; ZINDO not scaled due to missing correlation.

Context: computational benchmark
Measurement source: PDF p6 / article p.144106-5 · V.A. HAB79 · Table I

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
HAB79 MAD for GFN1-xTBMarked as a best value within this paper	MAD = 0.032	—	—	Table Exact Reported	PDF p6 / article p.144106-5 · V.A. HAB79 · Table I
HAB79 MAD for PBE-D4	MAD = 0.051	—	—	Table Exact Reported	PDF p6 / article p.144106-5 · V.A. HAB79 · Table I
HAB79 MAD for PTB	MAD = 0.033	—	—	Table Exact Reported	PDF p6 / article p.144106-5 · V.A. HAB79 · Table I
HAB79 2-sigma outliers for PTBMarked as a best value within this paper	two 2sigma-outliers among 79 systems	—	—	Text Exact Reported	PDF p6 / article p.144106-5 · V.A. HAB79
HAB79 relative MAD for PTBMarked as a best value within this paper	relMAD = 7.8	—	—	Table Exact Reported	PDF p6 / article p.144106-5 · V.A. HAB79 · Table I
HAB79 Pearson correlation for PTBMarked as a best value within this paper	rhoP = 0.762	—	—	Table Exact Reported	PDF p6 / article p.144106-5 · V.A. HAB79 · Table I
PTB dimer-orbital-energy scaling factor f	f = 1.921	—	—	Text Exact Reported	PDF p5 / article p.144106-4 · V. Results · Equations 6-8

DIPRO benchmark statistics for scaled |Jab,eff| against omegaB97X-D4/TZ2P references

JAB69 eclipsed homo-dimer computational test set · Model

JAB69 benchmark; some methods exclude non-converged or unparameterised molecules as stated in Table II.

Context: computational benchmark
Measurement source: PDF p7 / article p.144106-6 · V.B. JAB69 · Table II

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
JAB69 MAD for PBE-D4Marked as a best value within this paper	MAD = 0.022	—	—	Table Exact Reported	PDF p7 / article p.144106-6 · V.B. JAB69 · Table II
JAB69 MAD for PTB	MAD = 0.039	—	—	Table Exact Reported	PDF p7 / article p.144106-6 · V.B. JAB69 · Table II
JAB69 MAD for ZINDO	MAD = 0.109	—	—	Table Exact Reported	PDF p7 / article p.144106-6 · V.B. JAB69 · Table II
JAB69 relative MAD for PTB	relMAD = 17.385	—	—	Table Exact Reported	PDF p7 / article p.144106-6 · V.B. JAB69 · Table II
JAB69 Pearson correlation for PTBMarked as a best value within this paper	rhoP = 0.896	—	—	Table Exact Reported	PDF p7 / article p.144106-6 · V.B. JAB69 · Table II

DIPRO scaled |Jab,eff| subset statistics for JAB69 CH, CHNO, and CHNOS subsets

JAB69 eclipsed homo-dimer computational test set · Model

SI reports MD, MAD, SD, relative deviations, Spearman, Pearson, and molecule counts by elemental subset.

Context: computational benchmark subset analysis
Measurement source: SI p7 · JAB69 Subset Statistics · Tables S6-S8

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
JAB69 CH subset MAD for PTB	MAD = 0.042	—	—	SI Table Exact Reported	SI p7 · JAB69 Subset Statistics · Table S6
JAB69 CH subset relative MAD for PTB	relMAD = 9.29	—	—	SI Table Exact Reported	SI p7 · JAB69 Subset Statistics · Table S6
JAB69 CHNO subset MAD for PTB	MAD = 0.036	—	—	SI Table Exact Reported	SI p7 · JAB69 Subset Statistics · Table S7
JAB69 CHNO subset Pearson correlation for PTBMarked as a best value within this paper	Pearson = 0.937	—	—	SI Table Exact Reported	SI p7 · JAB69 Subset Statistics · Table S7
JAB69 CHNOS subset MAD for PTB	MAD = 0.04	—	—	SI Table Exact Reported	SI p7 · JAB69 Subset Statistics · Table S8

DIPRO coupling-integral calculations for merocyanine dimer packing motifs

Merocyanine dimer computational model set · Model

Calculated |Jab,eff| values for merocyanine dimers using omegaB97X-D4, PBE-D4, GFN1-xTB, DFTB3, PTB, and ZINDO.

Context: computational molecular organic electronic model
Measurement source: PDF p8 / article p.144106-7 · V.C. Challenging systems · Figure 5

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Merocyanine coupling range covered by methods	spanning from 10^-3 eV to over 10^0 eV	—	—	Text Range	PDF p8 / article p.144106-7 · V.C. Challenging systems · Figure 5
Best agreement methods for merocyanine coupling order and magnitudeMarked as a best value within this paper	ZINDO and PTB show best agreement with omegaB97X-D4/TZ2P	—	—	Text Qualitative	PDF p7 / article p.144106-6 · V.C. Challenging systems

Frontier-orbital visual comparison between PTB and omegaB97X-D4 for the MOC

446-atom Pd-linked anthracene C60 MOC computational model · Model

SI Figure S5 compares HOMO-1, HOMO, LUMO, and LUMO-1 orbital pictures for the metal-organic cage.

Context: computational MOC host-guest model
Measurement source: SI p8 · MOF Orbital Pictures · Figure S5

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Qualitative PTB/omegaB97X-D4 frontier-orbital agreement for MOC	good qualitative agreement with the DFT reference	—	—	Text Qualitative	SI p8 · MOF Orbital Pictures · Figure S5

DIPRO coupling-integral calculations for MOC cage/C60 orbital pairs

446-atom Pd-linked anthracene C60 MOC computational model · Model

Calculated |Jab,eff| in meV for cage and C60 HOMO, HOMO-1, and LUMO combinations using omegaB97X-D4, PBE-D4, GFN1-xTB, PTB, and unscaled PTB. ZINDO could not be tested because Pd parameters were unavailable.

Context: computational MOC host-guest model
Measurement source: PDF p9 / article p.144106-8 · V.C. Challenging systems · Table III

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Approximate GFN1-xTB runtime on quadruple core computerMarked as a best value within this paper	~1 min	60 s	~	Text Approximate	PDF p9 / article p.144106-8 · V.C. Challenging systems
MOC \|Jab,eff\| cage h / C60 h-1, PTB	79 meV	0.079 eV	—	Table Exact Reported	PDF p9 / article p.144106-8 · V.C. Challenging systems · Table III
MOC \|Jab,eff\| cage h / C60 h-1, omegaB97X-D4	60 meV	0.06 eV	—	Table Exact Reported	PDF p9 / article p.144106-8 · V.C. Challenging systems · Table III
MOC \|Jab,eff\| cage h / C60 l, PTBMarked as a best value within this paper	639 meV	0.639 eV	—	Table Exact Reported	PDF p9 / article p.144106-8 · V.C. Challenging systems · Table III
MOC \|Jab,eff\| cage h / C60 l, unscaled PTB	292 meV	0.292 eV	—	Table Exact Reported	PDF p9 / article p.144106-8 · V.C. Challenging systems · Table III
MOC \|Jab,eff\| cage h / C60 l, omegaB97X-D4	434 meV	0.434 eV	—	Table Exact Reported	PDF p9 / article p.144106-8 · V.C. Challenging systems · Table III
MOC \|Jab,eff\| cage h-1 / C60 h-1, PTB	12 meV	0.012 eV	—	Table Exact Reported	PDF p9 / article p.144106-8 · V.C. Challenging systems · Table III
MOC \|Jab,eff\| cage h-1 / C60 h-1, omegaB97X-D4	22 meV	0.022 eV	—	Table Exact Reported	PDF p9 / article p.144106-8 · V.C. Challenging systems · Table III
PTB computational speedup for 446-atom MOC relative to GGA-DFT	~300-fold	—	~	Text Approximate	PDF p9 / article p.144106-8 · VI. Conclusion and Outlook
Approximate PBE-D4/TZ2P runtime on quadruple core computer	30 h	1800 min	around	Text Approximate	PDF p9 / article p.144106-8 · V.C. Challenging systems
Approximate PTB runtime on quadruple core computer	around 6 min	360 s	around	Text Approximate	PDF p9 / article p.144106-8 · V.C. Challenging systems
Approximate omegaB97X-D4/TZ2P reference runtime on quadruple core computer	over five days	120 h	over	Text Approximate	PDF p9 / article p.144106-8 · V.C. Challenging systems

omegaB97X-D4 and PTB |Jab| calculations used to compute empirical PTB scaling factors

Homologous-row computational model set for PTB scaling dependence · Model

SI evaluates angular, distance, and size dependence of the PTB scaling factor using ethylene and homologous polyene/polyacene/polyenyl rows.

Context: computational model set
Measurement source: SI p4-S5 · Dependencies of the Scaling Factor · Figure S2; Tables S1-S3

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Decapentaene PTB \|Jab\| scaling factor	f = 1.999	—	—	SI Table Exact Reported	SI p4 · Dependencies of the Scaling Factor · Table S1
Distance dependence range of PTB scaling factor for ethylene	around 1.5 at 3.5 Angstrom to 2.5 at 6 Angstrom	—	around	Text Range	SI p4 · Dependencies of the Scaling Factor · Figure S2
Ethylene PTB \|Jab\| scaling factor	f = 1.521	—	—	SI Table Exact Reported	SI p4 · Dependencies of the Scaling Factor · Table S1
Nonatetraenyl+ PTB \|Jab\| scaling factor	f = 1.435	—	—	SI Table Exact Reported	SI p5 · Dependencies of the Scaling Factor · Table S3
Pentacene PTB \|Jab\| scaling factor	f = 1.997	—	—	SI Table Exact Reported	SI p4 · Dependencies of the Scaling Factor · Table S2