Opt. Const. of PM6-Y6 fresh 0.735-5 eV 23.04 vs. eV
eV	n	k
5.010129	1.633025	0.224839	
4.978329	1.629606	0.216285	
4.946929	1.623586	0.208784	
4.915920	1.614828	0.204050	
4.885298	1.604557	0.203875	
4.855053	1.595667	0.209426	
4.825180	1.591538	0.218733	
4.795671	1.592968	0.228619	
4.766520	1.599114	0.236322	
4.737720	1.607835	0.240390	
4.709265	1.617513	0.240764	
4.681149	1.626977	0.237474	
4.653367	1.634933	0.230674	
4.625910	1.640166	0.221199	
4.598775	1.642035	0.210029	
4.571956	1.640017	0.198026	
4.545447	1.633277	0.186399	
4.519242	1.621670	0.177393	
4.493338	1.606260	0.173281	
4.467728	1.589392	0.176181	
4.442407	1.575523	0.186284	
4.417371	1.567504	0.200386	
4.392615	1.565790	0.215124	
4.368134	1.569246	0.227503	
4.343924	1.574981	0.236034	
4.319980	1.580923	0.241620	
4.296298	1.586311	0.245280	
4.272873	1.590943	0.247888	
4.249702	1.595112	0.250060	
4.226780	1.599162	0.251813	
4.204104	1.603137	0.253045	
4.181669	1.606964	0.253678	
4.159472	1.610466	0.253665	
4.137508	1.613385	0.253138	
4.115775	1.615625	0.252361	
4.094268	1.617199	0.251570	
4.072984	1.618191	0.250974	
4.051920	1.618775	0.250737	
4.031072	1.619146	0.250874	
4.010437	1.619417	0.251362	
3.990012	1.619676	0.252177	
3.969793	1.620004	0.253301	
3.949778	1.620507	0.254692	
3.929963	1.621265	0.256239	
3.910346	1.622289	0.257825	
3.890923	1.623550	0.259342	
3.871691	1.624983	0.260701	
3.852648	1.626462	0.261837	
3.833792	1.627848	0.262810	
3.815118	1.629095	0.263714	
3.796626	1.630196	0.264633	
3.778311	1.631174	0.265641	
3.760171	1.632083	0.266801	
3.742205	1.633018	0.268120	
3.724410	1.634025	0.269542	
3.706782	1.635100	0.271017	
3.689320	1.636213	0.272502	
3.672022	1.637293	0.273964	
3.654885	1.638175	0.275404	
3.637906	1.638658	0.277067	
3.621084	1.638788	0.279315	
3.604417	1.638770	0.282466	
3.587903	1.638945	0.286794	
3.571539	1.639820	0.292522	
3.555323	1.642236	0.299738	
3.539253	1.647249	0.307719	
3.523328	1.655141	0.315276	
3.507545	1.665713	0.321369	
3.491903	1.678477	0.325109	
3.476399	1.692698	0.325754	
3.461032	1.707332	0.322713	
3.445801	1.720811	0.315992	
3.430702	1.732091	0.306560	
3.415735	1.740790	0.295341	
3.400898	1.746788	0.283128	
3.386189	1.750130	0.270624	
3.371607	1.751005	0.258462	
3.357149	1.749782	0.247217	
3.342815	1.747062	0.237173	
3.328603	1.743250	0.228306	
3.314510	1.738602	0.220595	
3.300536	1.733323	0.214031	
3.286680	1.727598	0.208614	
3.272939	1.721611	0.204343	
3.259312	1.715570	0.201219	
3.245799	1.709745	0.199178	
3.232397	1.704341	0.198020	
3.219105	1.699462	0.197539	
3.205921	1.695157	0.197544	
3.192845	1.691438	0.197852	
3.179876	1.688276	0.198292	
3.167011	1.685604	0.198704	
3.154249	1.683297	0.198944	
3.141590	1.681165	0.198977	
3.129032	1.679098	0.198853	
3.116574	1.677035	0.198619	
3.104215	1.674940	0.198319	
3.091953	1.672790	0.197992	
3.079788	1.670579	0.197676	
3.067718	1.668309	0.197404	
3.055742	1.666000	0.197205	
3.043859	1.663688	0.197090	
3.032069	1.661398	0.197035	
3.020369	1.659136	0.197021	
3.008759	1.656900	0.197028	
2.997238	1.654683	0.197039	
2.985805	1.652474	0.197035	
2.974458	1.650257	0.197002	
2.963198	1.648009	0.196927	
2.952022	1.645695	0.196798	
2.940931	1.643270	0.196632	
2.929922	1.640710	0.196461	
2.918996	1.638005	0.196316	
2.908150	1.635150	0.196226	
2.897385	1.632149	0.196217	
2.886700	1.629007	0.196315	
2.876093	1.625735	0.196544	
2.865563	1.622349	0.196927	
2.855110	1.618871	0.197484	
2.844734	1.615338	0.198225	
2.834433	1.611775	0.199141	
2.824206	1.608199	0.200220	
2.814052	1.604622	0.201455	
2.803971	1.601053	0.202835	
2.793962	1.597500	0.204353	
2.784025	1.593967	0.206001	
2.774157	1.590460	0.207770	
2.764360	1.586981	0.209654	
2.754632	1.583533	0.211645	
2.744972	1.580118	0.213737	
2.735379	1.576737	0.215920	
2.725853	1.573390	0.218188	
2.716394	1.570075	0.220534	
2.707000	1.566790	0.222950	
2.697670	1.563529	0.225431	
2.688405	1.560290	0.227971	
2.679204	1.557066	0.230563	
2.670064	1.553850	0.233202	
2.660988	1.550631	0.235885	
2.651973	1.547397	0.238608	
2.643018	1.544128	0.241374	
2.634125	1.540814	0.244199	
2.625291	1.537448	0.247094	
2.616516	1.534029	0.250071	
2.607799	1.530555	0.253142	
2.599141	1.527027	0.256318	
2.590540	1.523448	0.259609	
2.581995	1.519821	0.263025	
2.573507	1.516153	0.266574	
2.565075	1.512449	0.270266	
2.556698	1.508721	0.274107	
2.548375	1.504982	0.278103	
2.540107	1.501251	0.282246	
2.531892	1.497532	0.286522	
2.523730	1.493825	0.290919	
2.515621	1.490126	0.295427	
2.507563	1.486428	0.300037	
2.499558	1.482720	0.304740	
2.491603	1.478986	0.309528	
2.483699	1.475209	0.314397	
2.475845	1.471365	0.319341	
2.468041	1.467424	0.324358	
2.460285	1.463346	0.329450	
2.452579	1.459075	0.334622	
2.444921	1.454518	0.339917	
2.437310	1.449619	0.345444	
2.429747	1.444370	0.351317	
2.422231	1.438790	0.357638	
2.414761	1.432916	0.364504	
2.407337	1.426799	0.372008	
2.399959	1.420506	0.380233	
2.392626	1.414116	0.389257	
2.385338	1.407724	0.399150	
2.378094	1.401441	0.409973	
2.370895	1.395391	0.421777	
2.363739	1.389721	0.434598	
2.356626	1.384598	0.448457	
2.349555	1.380232	0.463347	
2.342528	1.376869	0.479148	
2.335542	1.374652	0.495660	
2.328598	1.373656	0.512691	
2.321696	1.373917	0.530064	
2.314834	1.375441	0.547610	
2.308013	1.378212	0.565176	
2.301232	1.382192	0.582620	
2.294491	1.387331	0.599817	
2.287789	1.393564	0.616655	
2.281127	1.400816	0.633034	
2.274503	1.409006	0.648872	
2.267918	1.418046	0.664100	
2.261372	1.427844	0.678659	
2.254863	1.438299	0.692507	
2.248391	1.449304	0.705617	
2.241957	1.460747	0.718000	
2.235559	1.472555	0.729690	
2.229198	1.484671	0.740716	
2.222874	1.497050	0.751103	
2.216585	1.509652	0.760873	
2.210332	1.522445	0.770049	
2.204114	1.535399	0.778652	
2.197931	1.548488	0.786700	
2.191783	1.561689	0.794211	
2.185670	1.574981	0.801203	
2.179591	1.588348	0.807692	
2.173545	1.601772	0.813694	
2.167533	1.615240	0.819223	
2.161555	1.628738	0.824293	
2.155609	1.642254	0.828917	
2.149697	1.655780	0.833108	
2.143816	1.669305	0.836879	
2.137969	1.682822	0.840239	
2.132153	1.696323	0.843200	
2.126369	1.709804	0.845772	
2.120616	1.723258	0.847965	
2.114894	1.736682	0.849787	
2.109204	1.750073	0.851247	
2.103544	1.763428	0.852353	
2.097914	1.776746	0.853111	
2.092315	1.790028	0.853528	
2.086746	1.803273	0.853611	
2.081207	1.816485	0.853364	
2.075697	1.829668	0.852791	
2.070216	1.842826	0.851896	
2.064764	1.855969	0.850682	
2.059342	1.869107	0.849148	
2.053947	1.882259	0.847294	
2.048582	1.895452	0.845114	
2.043244	1.908728	0.842574	
2.037934	1.922101	0.839610	
2.032652	1.935555	0.836164	
2.027397	1.949065	0.832187	
2.022170	1.962600	0.827638	
2.016970	1.976121	0.822478	
2.011796	1.989590	0.816676	
2.006650	2.002960	0.810202	
2.001529	2.016186	0.803030	
1.996435	2.029216	0.795138	
1.991368	2.041996	0.786505	
1.986325	2.054472	0.777112	
1.981309	2.066580	0.766945	
1.976318	2.078257	0.755988	
1.971352	2.089430	0.744228	
1.966411	2.100021	0.731654	
1.961496	2.109941	0.718259	
1.956605	2.119089	0.704034	
1.951738	2.127340	0.688977	
1.946896	2.134527	0.673098	
1.942078	2.140425	0.656504	
1.937284	2.144911	0.639398	
1.932514	2.147928	0.621964	
1.927767	2.149450	0.604365	
1.923044	2.149468	0.586754	
1.918344	2.147986	0.569273	
1.913667	2.145016	0.552058	
1.909013	2.140579	0.535240	
1.904382	2.134704	0.518947	
1.899774	2.127425	0.503303	
1.895188	2.118784	0.488433	
1.890624	2.108832	0.474459	
1.886083	2.097627	0.461506	
1.881563	2.085235	0.449700	
1.877065	2.071736	0.439166	
1.872589	2.057221	0.430033	
1.868134	2.041798	0.422432	
1.863701	2.025594	0.416495	
1.859289	2.008761	0.412355	
1.854898	1.991482	0.410142	
1.850528	1.973984	0.409983	
1.846178	1.956568	0.411990	
1.841849	1.939643	0.416145	
1.837541	1.923519	0.422265	
1.833253	1.908408	0.430159	
1.828985	1.894481	0.439636	
1.824737	1.881875	0.450506	
1.820509	1.870698	0.462571	
1.816301	1.861034	0.475635	
1.812112	1.852939	0.489501	
1.807943	1.846448	0.503971	
1.803793	1.841572	0.518853	
1.799663	1.838301	0.533959	
1.795551	1.836601	0.549111	
1.791458	1.836425	0.564137	
1.787385	1.837703	0.578881	
1.783330	1.840355	0.593194	
1.779293	1.844284	0.606945	
1.775275	1.849384	0.620014	
1.771276	1.855540	0.632294	
1.767294	1.862625	0.643694	
1.763330	1.870507	0.654135	
1.759385	1.879045	0.663551	
1.755457	1.888088	0.671887	
1.751547	1.897474	0.679105	
1.747655	1.907021	0.685177	
1.743780	1.916498	0.690116	
1.739922	1.925683	0.694055	
1.736082	1.934461	0.697161	
1.732259	1.942764	0.699579	
1.728452	1.950549	0.701439	
1.724663	1.957793	0.702859	
1.720891	1.964483	0.703948	
1.717135	1.970618	0.704804	
1.713396	1.976204	0.705523	
1.709673	1.981255	0.706189	
1.705966	1.985793	0.706885	
1.702276	1.989844	0.707686	
1.698602	1.993438	0.708664	
1.694944	1.996612	0.709886	
1.691302	1.999408	0.711416	
1.687676	2.001871	0.713312	
1.684065	2.004051	0.715631	
1.680470	2.006006	0.718423	
1.676891	2.007794	0.721737	
1.673327	2.009483	0.725617	
1.669778	2.011143	0.730101	
1.666245	2.012853	0.735224	
1.662727	2.014697	0.741016	
1.659223	2.016767	0.747501	
1.655735	2.019162	0.754695	
1.652262	2.021996	0.762608	
1.648803	2.025393	0.771239	
1.645359	2.029506	0.780573	
1.641930	2.034533	0.790537	
1.638515	2.040613	0.800952	
1.635114	2.047807	0.811644	
1.631728	2.056140	0.822456	
1.628356	2.065612	0.833245	
1.624998	2.076210	0.843880	
1.621654	2.087904	0.854243	
1.618324	2.100658	0.864225	
1.615008	2.114422	0.873727	
1.611706	2.129146	0.882663	
1.608417	2.144772	0.890955	
1.605142	2.161237	0.898532	
1.601881	2.178479	0.905332	
1.598633	2.196432	0.911302	
1.595398	2.215029	0.916393	
1.592177	2.234205	0.920566	
1.588969	2.253890	0.923783	
1.585774	2.274020	0.926015	
1.582592	2.294528	0.927235	
1.579423	2.315346	0.927420	
1.576267	2.336410	0.926553	
1.573123	2.357654	0.924617	
1.569993	2.379011	0.921599	
1.566875	2.400418	0.917489	
1.563769	2.421805	0.912278	
1.560676	2.443107	0.905959	
1.557596	2.464252	0.898527	
1.554528	2.485167	0.889980	
1.551472	2.505776	0.880315	
1.548429	2.525991	0.869533	
1.545397	2.545715	0.857639	
1.542378	2.564816	0.844654	
1.539370	2.583161	0.830675	
1.536375	2.600688	0.815817	
1.533391	2.617357	0.800180	
1.530419	2.633147	0.783854	
1.527459	2.648041	0.766918	
1.524511	2.662032	0.749445	
1.521574	2.675116	0.731504	
1.518649	2.687292	0.713156	
1.515735	2.698565	0.694461	
1.512832	2.708937	0.675472	
1.509941	2.718417	0.656240	
1.507061	2.727012	0.636814	
1.504192	2.734730	0.617241	
1.501334	2.741583	0.597563	
1.498488	2.747581	0.577823	
1.495652	2.752737	0.558059	
1.492827	2.757062	0.538311	
1.490013	2.760571	0.518616	
1.487210	2.763278	0.499010	
1.484418	2.765196	0.479528	
1.481637	2.766342	0.460204	
1.478866	2.766731	0.441070	
1.476105	2.766380	0.422162	
1.473355	2.765308	0.403509	
1.470616	2.763532	0.385147	
1.467887	2.761074	0.367103	
1.465168	2.757953	0.349412	
1.462460	2.754192	0.332104	
1.459761	2.749816	0.315211	
1.457073	2.744852	0.298764	
1.454395	2.739328	0.282796	
1.451727	2.733276	0.267337	
1.449069	2.726733	0.252421	
1.446421	2.719742	0.238079	
1.443783	2.712353	0.224343	
1.441155	2.704641	0.211239	
1.438536	2.696679	0.198752	
1.435928	2.688520	0.186860	
1.433328	2.680200	0.175537	
1.430739	2.671754	0.164768	
1.428159	2.663209	0.154528	
1.425588	2.654592	0.144803	
1.423027	2.645924	0.135572	
1.420476	2.637227	0.126820	
1.417933	2.628519	0.118530	
1.415401	2.619816	0.110685	
1.412877	2.611136	0.103270	
1.410362	2.602492	0.096270	
1.407857	2.593897	0.089668	
1.405361	2.585365	0.083452	
1.402874	2.576906	0.077607	
1.400396	2.568532	0.072118	
1.397926	2.560251	0.066970	
1.395466	2.552075	0.062152	
1.393014	2.544010	0.057647	
1.390572	2.536065	0.053445	
1.388138	2.528246	0.049529	
1.385713	2.520561	0.045889	
1.383297	2.513014	0.042510	
1.380889	2.505612	0.039379	
1.378489	2.498358	0.036483	
1.376099	2.491259	0.033810	
1.373717	2.484315	0.031347	
1.371343	2.477531	0.029081	
1.368978	2.470909	0.027000	
1.366621	2.464451	0.025091	
1.364272	2.458158	0.023341	
1.361932	2.452031	0.021739	
1.359600	2.446069	0.020272	
1.357276	2.440272	0.018928	
1.354960	2.434639	0.017696	
1.352652	2.429168	0.016563	
1.350353	2.423854	0.015517	
1.348061	2.418695	0.014547	
1.345777	2.413687	0.013642	
1.343502	2.408820	0.012789	
1.341234	2.404088	0.011978	
1.338974	2.399475	0.011204	
1.336722	2.394973	0.010465	
1.334478	2.390575	0.009760	
1.332241	2.386276	0.009089	
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