Porphyrin based dyes

Found 12096 rows out of 12096, showing rows 1-25

Unique ID	Formula	Energy [eV]	Maximum force [eV/Å]	EA - IP [eV]	KS gap (KS_LUMO - KS_HOMO) [eV]
1	ZnC₅₆N₄O₁₁H₄₆	-750.380	0.049	4.097	1.728
2	ZnC₅₃N₄O₈F₅H₃₅	-683.598	0.027	4.163	1.578
3	ZnC₅₆N₄O₉H₄₂	-722.789	0.044	4.056	1.610
4	ZnC₆₃N₄O₂H₆₀	-812.888	0.037	4.516	1.765
5	ZnC₆₁N₄O₈H₅₆	-814.271	0.043	4.178	1.728
6	ZnC₆₅N₄O₄H₆₄	-856.592	0.040	4.398	1.747
7	ZnC₄₇N₄O₂F₁₀H₁₈	-551.077	0.041	4.712	1.844
8	ZnC₄₉N₄O₄F₁₀H₂₂	-594.865	0.044	4.487	1.772
9	ZnC₇₁N₄O₂H₇₆	-942.177	0.047	4.480	1.768
10	ZnC₆₆N₄O₅H₆₆	-878.220	0.048	4.294	1.697
11	ZnC₆₃N₄O₂F₅H₅₅	-811.402	0.046	4.534	1.756
12	ZnC₅₀N₄O₅F₁₀H₂₄	-616.778	0.035	4.341	1.490
13	ZnC₆₆N₄O₃H₆₂	-850.605	0.046	4.279	1.622
14	ZnC₅₅N₄O₂F₁₀H₃₄	-680.640	0.044	4.613	1.838
15	ZnC₄₇N₄O₂F₁₅H₁₃	-549.514	0.048	4.725	1.835
16	ZnC₆₃N₆O₂H₄₆	-774.603	0.047	3.776	1.283
17	ZnC₆₁N₅O₈H₄₉	-795.352	0.048	3.998	1.365
18	ZnC₅₀N₄O₃F₁₀H₂₀	-588.991	0.044	4.414	1.677
19	ZnC₄₇N₄O₂F₅H₂₃	-552.608	0.048	4.664	1.763
20	ZnC₅₁N₄O₆H₃₆	-641.630	0.044	4.404	1.778
21	ZnC₄₄N₅O₂H₂₇	-531.930	0.050	4.473	1.396
22	ZnC₅₀N₄O₃H₃₀	-592.007	0.048	4.387	1.626
23	ZnC₆₅N₆O₄H₅₀	-818.393	0.049	3.702	1.264
24	ZnC₄₆N₅O₄H₃₁	-575.683	0.042	4.146	1.436
25	ZnC₇₅N₅O₂H₆₉	-957.572	0.050	4.008	1.509