id	formula	svg	xyz	PG	HOMO	LUMO	cif	nm	SG	Eb
benzene	C6H6		molec_CAM-B3LYPa3p	6/mmm	-8.52	0.93	cryst_PBE-D3paw900	4	Pbca	0.57
naphthalene	C10H8		molec_CAM-B3LYPa3p	mmm	-7.45	-0.10	cryst_PBE-D3paw900	2	P21/c	0.83
anthracene	C14H10		molec_CAM-B3LYPa3p	mmm	-6.78	-0.82	cryst_PBE-D3paw900	2	P21/c	1.10
tetracene	C18H12		molec_CAM-B3LYPa3p	mmm	-6.33	-1.31	cryst_PBE-D3paw900	2	P-1	1.40
pentacene	C22H14		molec_CAM-B3LYPa3p	mmm	-6.01	-1.67	cryst_PBE-D3paw900	2	P-1	1.72
hexacene	C26H16		molec_CAM-B3LYPa3p	mmm	-5.77	-1.93	cryst_PBE-D3paw900	2	P-1	2.04
chrysene	C18H12		molec_CAM-B3LYPa3p	2/m	-7.09	-0.41	cryst_PBE-D3paw900	4	C12/n1	1.35
pyrene	C16H10		molec_CAM-B3LYPa3p	mmm	-6.84	-0.67	cryst_PBE-D3paw900	4	P21/a	1.10
perylene	C20H12		molec_CAM-B3LYPa3p	mmm	-6.42	-1.15	cryst_PBE-D3paw900	2	P21/c	1.43
IF12b	C20H14		molec_CAM-B3LYPa3p	2/m	-6.90	-0.26	cryst_PBE-D3paw900	2	P21/n	1.49
IF21a	C20H14		molec_CAM-B3LYPa3p	mm2y	-6.93	-0.20	cryst_PBE-D3paw900	4	P21/c	1.42
triphenylene	C18H12		molec_CAM-B3LYPa3p	-62myx	-7.45	-0.09	cryst_PBE-D3paw900	4	P212121	1.29
coronene	C24H12		molec_CAM-B3LYPa3p	6/mmm	-6.89	-0.64	cryst_PBE-D3paw900	2	P21/n	1.51
stilbene	C14H12		molec_CAM-B3LYPa3p	2/m	-7.14	-0.52	cryst_PBE-D3paw900	4	P21/a	1.16
triazine	C3H3N3		molec_CAM-B3LYPa3p	-62m	-9.53	-0.45	cryst_PBE-D3paw900	4	C2/c	0.63
phenazine	C12H8N2		molec_CAM-B3LYPa3p	mmm	-7.72	-1.61	cryst_PBE-D3paw900	2	P21/n	1.05
carbazole	C12H9N		molec_CAM-B3LYPa3p	mm2y	-7.09	0.12	cryst_PBE-D3paw900	4	Pnma	1.16
ICZb	C18H12N2		molec_CAM-B3LYPa3p	2/m	-6.49	-0.28	cryst_PBE-D3paw900	2	P21/c	1.79
TCNQ	C12H4N4		molec_CAM-B3LYPa3p	mmm	-8.90	-4.02	cryst_PBE-D3paw900	4	C2/c	1.35
TCNQ-F2	C12F2H2N4		molec_CAM-B3LYPa3p	2/m	-9.10	-4.27	cryst_PBE-D3paw900	2	C2/m	1.35
TCNQ-F4	C12F4N4		molec_CAM-B3LYPa3p	mmm	-9.25	-4.52	cryst_PBE-D3paw900	4	Pbca	1.29
ICZbCl2c	C18Cl2H10N2		molec_CAM-B3LYPa3p	2/m	-6.73	-0.66	cryst_PBE-D3paw900	2	P21/c	1.88
pentaceneN2Cl4	C20Cl4H8N2		molec_CAM-B3LYPa3p	mmm	-6.87	-2.82	cryst_PBE-D3paw900	2	P21/n	1.76
TTTT	C10H4S4		molec_CAM-B3LYPa3p	2/m	-6.99	-0.36	cryst_PBE-D3paw900	2	P21/n	1.28
BTBT	C14H8S2		molec_CAM-B3LYPa3p	2/m	-7.08	-0.38	cryst_PBE-D3paw900	2	P21/c	1.26
DNTT	C22H12S2		molec_CAM-B3LYPa3p	2/m	-6.61	-1.00	cryst_PBE-D3paw900	2	P21	1.78
DATT	C30H16S2		molec_CAM-B3LYPa3p	2/m	-6.26	-1.47	cryst_PBE-D3paw900	2	P21	2.38
DNBDT	C26H14S2		molec_CAM-B3LYPa3p	2/m	-6.71	-1.06	cryst_PBE-D3paw900	2	P21/n	2.08
NDT	C14H8S2		molec_CAM-B3LYPa3p	2/m	-7.22	-0.28	cryst_PBE-D3paw900	4	P21/c	1.22
bithiophene	C8H6S2		molec_CAM-B3LYPa3p	2/m	-7.13	-0.31	cryst_PBE-D3paw900	2	P21/c	0.93
oligothiophene4	C16H10S4		molec_CAM-B3LYPa3p	2/m	-6.49	-1.01	cryst_PBE-D3paw900	2	P21/a	1.71
oligothiophene6	C24H14S6		molec_CAM-B3LYPa3p	2/m	-6.29	-1.26	cryst_PBE-D3paw900	2	P21/a	2.52
benzotrithiophene	C12H6S3		molec_CAM-B3LYPa3p	-6	-7.21	0.15	cryst_PBE-D3paw900	4	P21/n	1.18
benzotrithiopheneA	C12H6S3		molec_CAM-B3LYPa3p	-62myx	-7.30	-0.25	cryst_PBE-D3paw900	4	P21	1.27
TTF	C6H4S4		molec_CAM-B3LYPa3p	mmm	-5.89	0.30	cryst_PBE-D3paw900	2	P21/c	1.15
HMTTF	C12H12S4		molec_CAM-B3LYPa3p	mmm	-5.67	0.43	cryst_PBE-D3paw900	4	P21/c	1.63
DBTTF	C14H8S4		molec_CAM-B3LYPa3p	mmm	-6.06	0.03	cryst_PBE-D3paw900	2	P21/c	1.56
benzeneF6	C6F6		molec_CAM-B3LYPa3p	6/mmm	-9.26	0.12	cryst_PBE-D3paw900	6	P21/n	0.46
benzeneO2	C6H4O2		molec_CAM-B3LYPa3p	mmm	-9.39	-2.48	cryst_PBE-D3paw900	2	P21/c	0.80
anthraquinone	C14H8O2		molec_CAM-B3LYPa3p	mmm	-8.98	-1.87	cryst_PBE-D3paw900	2	P21/c	1.23
PTCDA	C24H8O6		molec_CAM-B3LYPa3p	mmm	-7.87	-3.16	cryst_PBE-D3paw900	2	P21/c	2.28
NDFPh	C26H16O2		molec_CAM-B3LYPa3p	2/m	-6.60	-0.64	cryst_PBE-D3paw900	2	P21/c	1.80
NDI	C14H6N2O4		molec_CAM-B3LYPa3p	mmm	-8.81	-2.74	cryst_PBE-D3paw900	2	P-1	1.85
PDI	C24H10N2O4		molec_CAM-B3LYPa3p	mmm	-7.54	-2.86	cryst_PBE-D3paw900	2	P21/n	2.61
quinacridone	C20H12N2O2		molec_CAM-B3LYPa3p	2/m	-6.83	-1.43	cryst_PBE-D3paw900	2	P21/c	2.35
pentaceneN4O2	C18H8N4O2		molec_CAM-B3LYPa3p	mmm	-8.78	-2.39	cryst_PBE-D3paw900	2	P21/n	2.03
indigo	C16H10N2O2		molec_CAM-B3LYPa3p	2/m	-6.82	-1.96	cryst_PBE-D3paw900	2	P21/n	1.70
indigoCl2	C16Cl2H8N2O2		molec_CAM-B3LYPa3p	2/m	-7.05	-2.29	cryst_PBE-D3paw900	2	P21/c	1.86
dibenzoindigo	C24H14N2O2		molec_CAM-B3LYPa3p	2/m	-6.49	-1.99	cryst_PBE-D3paw900	2	P21/n	2.03
carbazoleNO2b	C12H8N2O2		molec_CAM-B3LYPa3p	m	-7.68	-1.47	cryst_PBE-D3paw900	4	P21/n	1.19
TTAa	C22H10S4		molec_CAM-B3LYPa3p	mmm	-6.78	-0.95	cryst_PBE-D3paw900	2	P21/n	1.95
TTAb	C22H10S4		molec_CAM-B3LYPa3p	mmm	-6.70	-0.79	cryst_PBE-D3paw900	2	P21/n	1.98
TTPa	C20H8N2S4		molec_CAM-B3LYPa3p	mmm	-7.12	-1.54	cryst_PBE-D3paw900	2	P21/n	1.92
TTPb	C20H8N2S4		molec_CAM-B3LYPa3p	mmm	-7.14	-1.40	cryst_PBE-D3paw900	4	P21/a	1.87
TTPc	C20H8N2S4		molec_CAM-B3LYPa3p	mm2x	-7.19	-1.47	cryst_PBE-D3paw900	2	P21	1.86
PBBTZ	C16H9N3S2		molec_CAM-B3LYPa3p	mm2y	-6.46	-1.27	cryst_PBE-D3paw900	4	P21/n	1.86
thiazolothiazolePh	C16H10N2S2		molec_CAM-B3LYPa3p	2/m	-7.20	-1.08	cryst_PBE-D3paw900	2	P21/c	1.50
benzodithiopheneO2	C10H4O2S2		molec_CAM-B3LYPa3p	2/m	-8.64	-2.22	cryst_PBE-D3paw900	2	P21/n	1.26
C60	C60		molec_CAM-B3LYPa3p	m-5	-7.55	-2.66	cryst_PBE-D3paw900	4	Pa-3	1.64
triptycene	C20H14		molec_CAM-B3LYPa3p	-62m	-7.51	0.70	cryst_PBE-D3paw900	4	P212121	1.25
BODIPY	BC9F2H7N2		molec_CAM-B3LYPa3p	mm2y	-7.50	-2.17	cryst_PBE-D3paw900	8	C2/c	1.07
OPV3CN	C24H16N2		molec_CAM-B3LYPa3p	2/m	-7.40	-1.73	cryst_PBE-D3paw900	4	Pbca	1.95
spirobifluorene	C25H16		molec_CAM-B3LYPa3p	-42m	-7.28	0.03	cryst_PBE-D3paw900	4	P21/c	1.38
spirobidibenzosilole	C24H16Si		molec_CAM-B3LYPa3p	-42m	-7.45	-0.24	cryst_PBE-D3paw900	4	P41212	1.54
triphenyltriazine	C21H15N3		molec_CAM-B3LYPa3p	-62myx	-8.36	-0.92	cryst_PBE-D3paw900	4	P21/c	1.64
triphenylbenzene	C24H18		molec_CAM-B3LYPa3p	32yx	-7.66	0.02	cryst_PBE-D3paw900	4	Pna21	1.61
TPP	C18H15P		molec_CAM-B3LYPa3p	3	-7.33	0.36	cryst_PBE-D3paw900	4	P21/c	1.32