ioChem-Find: dhi_dimers

dhi_dimers_pub

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The original dataset source can be reviewed here
Please use this identifier to cite or link to this collection:doi:10.19061/iochem-bd-4-34

This dataset derived results are published in:

Manuscript title: Stability and Optical Absorption of a ComprehensiveVirtual Library ofMinimal Eumelanin Oligomer Models

Journal: Angew. Chem. Int. Ed.

DOI: 10.1002/anie.202106289

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Title	Author(s)	Program	Method(s)	Basis Set	Energy
/cyc//cyc ox0 s_cyc_12_17_0_x00-x00	Blancafort, Lluís	Gaussian; 16; ES64L-G16RevC.01	RCAM-B3LYP; TD-FC	6-311G(D,P)	-1025.8488296; Eh
/cyc//cyc ox0 s_cyc_12_34_0_x00-000	Blancafort, Lluís	Gaussian; 16; ES64L-G16RevC.01	RCAM-B3LYP; TD-FC	6-311G(D,P)	-1025.8902229; Eh
/cyc//cyc ox0 s_cyc_17_23_0_x00-000	Blancafort, Lluís	Gaussian; 16; ES64L-G16RevC.01	RCAM-B3LYP; TD-FC	6-311G(D,P)	-1025.8987665; Eh
/cyc//cyc ox0 s_cyc_34_76_0_000-00x	Blancafort, Lluís	Gaussian; 16; ES64L-G16RevC.01	RCAM-B3LYP; TD-FC	6-311G(D,P)	-1025.924259; Eh
/cyc//cyc ox0 s_cyc_17_32_0_x00-000	Blancafort, Lluís	Gaussian; 16; ES64L-G16RevC.01	RCAM-B3LYP; TD-FC	6-311G(D,P)	-1025.8979831; Eh
/cyc//cyc ox0 s_cyc_12_71_0_x00-x00	Blancafort, Lluís	Gaussian; 16; ES64L-G16RevC.01	RCAM-B3LYP; TD-FC	6-311G(D,P)	-1025.8839115; Eh
/cyc//cyc ox0 s_cyc_34_54_0_000-0x0	Blancafort, Lluís	Gaussian; 16; ES64L-G16RevC.01	RCAM-B3LYP; TD-FC	6-311G(D,P)	-1025.9108397; Eh
/cyc//cyc ox0 s_cyc_17_34_0_x00-000	Blancafort, Lluís	Gaussian; 16; ES64L-G16RevC.01	RCAM-B3LYP; TD-FC	6-311G(D,P)	-1025.9364339; Eh
/cyc//cyc ox0 s_cyc_17_71_0_x00-x00	Blancafort, Lluís	Gaussian; 16; ES64L-G16RevC.01	RCAM-B3LYP; TD-FC	6-311G(D,P)	-1025.9160274; Eh
/cyc//cyc ox0 s_cyc_12_43_0_x00-000	Blancafort, Lluís	Gaussian; 16; ES64L-G16RevC.01	RCAM-B3LYP; TD-FC	6-311G(D,P)	-1025.8937759; Eh
/cyc//cyc ox0 s_cyc_34_34_0_000-000	Blancafort, Lluís	Gaussian; 16; ES64L-G16RevC.01	RCAM-B3LYP; TD-FC	6-311G(D,P)	-1025.9517213; Eh
/cyc//cyc ox0 s_cyc_34_43_0_000-000	Blancafort, Lluís	Gaussian; 16; ES64L-G16RevC.01	RCAM-B3LYP; TD-FC	6-311G(D,P)	-1025.9544897; Eh
/cyc//cyc ox0 s_cyc_23_34_0_000-000	Blancafort, Lluís	Gaussian; 16; ES64L-G16RevC.01	RCAM-B3LYP; TD-FC	6-311G(D,P)	-1025.9038993; Eh
/cyc//cyc ox0 s_cyc_17_43_0_x00-000	Blancafort, Lluís	Gaussian; 16; ES64L-G16RevC.01	RCAM-B3LYP; TD-FC	6-311G(D,P)	-1025.9383137; Eh
/cyc//cyc ox0 s_cyc_17_17_0_x00-x00	Blancafort, Lluís	Gaussian; 16; ES64L-G16RevC.01	RCAM-B3LYP; TD-FC	6-311G(D,P)	-1025.8831676; Eh
/cyc//cyc ox0 s_cyc_23_43_0_000-000	Blancafort, Lluís	Gaussian; 16; ES64L-G16RevC.01	RCAM-B3LYP; TD-FC	6-311G(D,P)	-1025.9021168; Eh
/cyc//cyc ox0 s_cyc_34_45_0_000-0x0	Blancafort, Lluís	Gaussian; 16; ES64L-G16RevC.01	RCAM-B3LYP; TD-FC	6-311G(D,P)	-1025.9233398; Eh
/cyc//cyc ox0 s_cyc_34_67_0_000-00x	Blancafort, Lluís	Gaussian; 16; ES64L-G16RevC.01	RCAM-B3LYP; TD-FC	6-311G(D,P)	-1025.9168843; Eh
/cyc//cyc ox2 z_cyc_17_32_2_x10-111	Blancafort, Lluís	Gaussian; 16; ES64L-G16RevC.01	RCAM-B3LYP; TD-FC	6-311G(D,P)	-1023.3680879; Eh
/cyc//cyc ox2 s_cyc_23_34_2_011-110	Blancafort, Lluís	Gaussian; 16; ES64L-G16RevC.01	RCAM-B3LYP; TD-FC	6-311G(D,P)	-1023.3852743; Eh

Collection's Items (Sorted by in order): 1 to 20 of 830

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dhi_dimers_pub

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