id	formula	svg	xyz	PG	HOMO	LUMO	cif	nm	SG	Eb
acetaldehyde	C2H4O		molec_B3LYPp2p	m	-6.95	-0.59
acetamide	C2H5NO		molec_B3LYPp2p	m	-6.62	0.97
acetamide8ringMe	C24H40N8O8		molec_CAM-B3LYPp2p	-8	-8.48	1.48
acetonitrile	C2H3N		molec_B3LYPp2p	3m	-8.88	1.00
acetylene	C2H2		molec_B3LYPp2p	mmm	-7.67	1.43
acridine	C13H9N		molec_CAM-B3LYPp2p	mm2y	-6.97	-0.81
adamantane	C10H16		molec_B3LYPp2p	-43m	-7.44	1.89
adamantaneSi	H16Si10		molec_B3LYPp2p	-43m	-7.50	-0.62
alanine	C3H7NO2		molec_B3LYPp2p	1	-6.73	0.15
Alq3	AlC27H18N3O3		molec_CAM-B3LYPp2p	1	-6.31	-0.49	cryst_PBE-D3paw600	2	P-1	2.11
ammonia	H3N		molec_B3LYPp2p	3m	-6.87	2.14
aniline	C6H7N		molec_CAM-B3LYPp2p	my	-6.81	1.61
anisole	C7H8O		molec_CAM-B3LYPp2p	m	-7.29	1.46
annulene18	C18H18		molec_CAM-B3LYPp2p	-62m	-6.10	-1.02
annulene18CN	C9H9N9		molec-a_CAM-B3LYPp2p	1	-8.24	-1.68
annulene18F6	C18F6H12		molec_CAM-B3LYPp2p	-62m	-6.68	-1.49	cryst_PBE-D3paw900	2	P63/m:937
anthracene	C14H10		bm/molec/CAM-B3LYPp2p	mmm	-6.47	-0.45	cryst_PBE-D3paw600	2	P21/c
anthracenePh2a	C26H18		molec_CAM-B3LYPp2p	2	-6.38	-0.64	cryst_PBE-D3paw600	2	P21/c	1.91
anthracenePh2b	C26H18		molec_CAM-B3LYPp2p	mmm	-6.32	-0.43	cryst_PBE-D3paw600	4	C2/c	1.62
anthraquinone	C14H8O2		molec_CAM-B3LYPp2p	mmm	-8.68	-1.55	cryst_PBE-D3paw600	2	P21/c	1.23
As4S6	As4S6		molec_B3LYPa2p	-43m	-7.25	-2.88
azulene	C10H8		molec_CAM-B3LYPp2p	mm2y	-6.42	-0.67
bcarotine	C40H56		molec_CAM-B3LYPp2p	-1	-5.66	-1.00
BDT2Ni	C12H8NiS4		molec_CAM-B3LYPa3p	mmm	-7.21	-3.65
benzaldehyde	C7H6O		molec_CAM-B3LYPp2p	m	-8.61	-0.35
benzene	C6H6		bm/molec/CAM-B3LYPp2p	6/mmm	-8.18	1.48	cryst_PBE-D3paw600	4	Pbca
benzeneCl	C6ClH5		molec_CAM-B3LYPp2p	mm2x	-8.15	1.03	cryst_PBE-D3paw600	8	Pbcn	0.63
benzeneCl6	C6Cl6		bm/molec/CAM-B3LYPa3p	6/mmm	-8.72	-0.55	cryst_PBE-D3paw900	2	P21/n
benzeneF	C6FH5		molec_CAM-B3LYPp2p	mm2x	-8.08	1.13
benzeneF2	C6F2H4		molec_CAM-B3LYPp2p	mm2y	-8.16	1.00
benzeneF3	C6F3H3		molec_CAM-B3LYPa3p	-62m	-8.98	0.49	cryst_PBE-D3paw900	4	I12/a1	0.52
benzeneF3Cl3	C6Cl3F3		molec_CAM-B3LYPa3p	-62m	-8.94	-0.19	cryst_PBE-D3paw900	2	P63/m	0.68
benzeneF6	C6F6		bm/molec/CAM-B3LYPp2p	6/mmm	-8.81	0.55	cryst_PBE-D3paw600	6	P21/n
benzeneI2	C6H4I2		molec_CAM-B3LYPp2p	mmm	-7.65	0.37
benzeneN2Be	BeC6H6N2		molec_CAM-B3LYPp2p	mm2y	-6.06	-0.36
benzeneN2C2	C8H6N2		molec_CAM-B3LYPp2p	mm2y	-8.09	-0.63
benzeneN2C2F	C8FH5N2		molec_CAM-B3LYPp2p	m	-8.17	-0.79
benzeneN2C2Ph2	C20H14N2		molec_CAM-B3LYPp2p	mm2y	-7.96	-0.55
benzeneN2Mg	C6H6MgN2		molec_CAM-B3LYPp2p	mm2y	-5.15	-1.91
benzeneN2O	C6H4N2O		molec_CAM-B3LYPp2p	mm2y	-8.28	-1.11
benzeneN2OF	C6FH3N2O		molec_CAM-B3LYPp2p	m	-8.42	-1.28
benzeneN2ON2C2	C8H4N4O		molec_CAM-B3LYPp2p	mm2y	-7.93	-2.21
benzeneN2ON2S	C6H2N4OS		molec_CAM-B3LYPp2p	mm2y	-7.64	-2.76
benzeneN2OO2Me2	C8H8N2O3		molec_CAM-B3LYPp2p	mm2y	-7.75	-0.53
benzeneN2S	C6H4N2S		molec_CAM-B3LYPp2p	mm2y	-8.02	-1.09
benzeneN2S2	C6H2N4S2		molec_CAM-B3LYPp2p	mmm	-7.42	-2.48
benzeneN2SF	C6FH3N2S		molec_CAM-B3LYPp2p	m	-8.14	-1.24
benzeneN2SF2	C6F2H2N2S		molec_CAM-B3LYPp2p	mm2y	-8.37	-1.35
benzeneN2SiH2	C6H8N2Si		molec_CAM-B3LYPp2p	mm2y	-6.25	1.47
benzeneN2SN2C2	C8H4N4S		molec_CAM-B3LYPp2p	mm2y	-7.68	-2.03
benzeneN3H	C6H5N3		molec_CAM-B3LYPp2p	mm2y	-7.66	-0.05
benzeneO2	C6H4O2		molec_CAM-B3LYPp2p	mmm	-9.05	-2.18	cryst_PBE-D3paw600	2	P21/c	0.80
benzeneO2H2	C6H6O2		molec_CAM-B3LYPp2p	2/m	-6.82	1.27
benzeneSO3H	C6H6O3S		molec_CAM-B3LYPp2p	1	-9.02	0.05
benzodithiophene	C10H6S2		molec_CAM-B3LYPp2p	2/m	-6.77	0.14
benzodithiopheneO2	C10H4O2S2		molec_CAM-B3LYPp2p	2/m	-8.40	-1.99	cryst_PBE-D3paw600	2	P21/n	1.26
benzofuran	C8H6O		molec_CAM-B3LYPp2p	m	-7.38	0.87
benzothiophene	C8H6S		molec_CAM-B3LYPp2p	m	-7.25	0.65
benzothiopheneO2	C8H4O2S		molec_CAM-B3LYPp2p	m	-8.65	-2.09
benzotrithiophene	C12H6S3		molec_CAM-B3LYPp2p	-6	-7.02	0.45	cryst_PBE-D3paw600	4	P21/n	1.19
benzotrithiopheneA	C12H6S3		molec_CAM-B3LYPp2p	-62myx	-7.14	0.12	cryst_PBE-D3paw600	4	P21	1.27
BF3	BF3		molec_CAM-B3LYPp2p	-62m	-13.17	2.57
biphenylene	C12H8		molec_CAM-B3LYPp2p	mmm	-6.69	0.10	cryst_PBE-D3paw900	6	P21/c	0.91
biphenylF	C12F2H8		molec_CAM-B3LYPp2p	2	-7.60	0.38
bipyridine	C10H8N2		molec_CAM-B3LYPp2p	2/m	-7.72	-0.03
bithiophene	C8H6S2		molec_B3LYPp2p	2/m	-5.48	-1.25	cryst_PBE-D3paw600	2	P21/c	0.93
BODIPY	BC9F2H7N2		molec_CAM-B3LYPp2p	mm2y	-7.15	-1.79	cryst_PBE-D3paw600	8	C2/c	1.07
borazine	B3H6N3		molec_B3LYPp2p	-62m	-7.49	0.68
boroxine	B3H3O3		molec_B3LYPp2p	-62m	-9.19	-0.48
BTA	C6H10N4		molec_CAM-B3LYPp2p	222	-5.56	2.14
BTASi2	C6H10N4Si2		molec_CAM-B3LYPp2p	mmm	-5.21	1.61
BTAZn2	C6H6N4Zn2		molec_CAM-B3LYPp2pxa3p	mmm	-4.13	-2.97
BTBT	C14H8S2		molec_CAM-B3LYPp2p	2/m	-6.87	-0.07	cryst_PBE-D3paw600	2	P21/c	1.26
BTBT-Br	Br2C14H6S2		molec_CAM-B3LYPp2p	2/m	-7.14	-0.53	cryst_PBE-D3paw600	2	P21/n	1.50
BTBT-C10	C34H48S2		molec_CAM-B3LYPp2p	-1	-6.67	0.07	cryst_PBE-D3paw600	2	P21/a
BTBT-C12	C38H56S2		molec_CAM-B3LYPp2p	-1	-6.66	0.07	cryst_PBE-D3paw600	2	P21/a
BTBT-C12a	C38H56S2		molec_CAM-B3LYPp2p	2/m	-6.74	0.10	cryst_PBE-D3paw600	2	P21/n
BTBT-C12c	C38H56S2		molec_CAM-B3LYPp2p	-1	-6.77	0.02	cryst_PBE-D3paw600	2	P21/c
BTBT-C12d	C38H56S2		molec_CAM-B3LYPp2p	-1	-6.67	0.04	cryst_PBE-D3paw600	2	P21/c
BTBT-C8	C30H40S2		molec_CAM-B3LYPp2p	-1	-6.67	0.07	cryst_PBE-D3paw600	2	P21/a
BTBT-iPr	C20H20S2		molec_CAM-B3LYPp2p	2/m	-6.69	0.07	cryst_PBE-D3paw600	2	P21/c
BTBT-iPr1	C17H14S2		molec_CAM-B3LYPp2p	m	-6.77	-0.02	cryst_PBE-D3paw600	4	P212121
BTBT-tBu	C22H24S2		molec_CAM-B3LYPp2p	2/m	-6.69	0.08	cryst_PBE-D3paw600	2	P21/c
BTBT-tBu1	C18H16S2		molec_CAM-B3LYPp2p	m	-6.78	0.01	cryst_PBE-D3paw600	4	P212121
BTBT-TMS	C20H24S2Si2		molec_CAM-B3LYPp2p	2/m	-6.80	-0.18	cryst_PBE-D3paw600	2	P-1
BTBTTBT	C38H16S6		molec_CAM-B3LYPp2p	2/m	-6.62	-0.77
BTTTB	C16H8S3		molec_CAM-B3LYPp2p	mm2y	-6.84	-0.32	cryst_PBE-D3paw900	4	Pnma	1.49
BTTTB-C6	C28H32S3		molec_CAM-B3LYPp2p	mm2y	-6.59	-0.13	cryst_PBE-D3paw900	4	Pbcm	2.38
BTTTTTB	C20H8S5		molec_CAM-B3LYPp2p	mm2y	-6.58	-0.65	cryst_PBE-D3paw900	4	Pnma	2.04
butadiene	C4H6		molec_CAM-B3LYPp2p	2/m	-7.73	0.83
butalene	C6H4		molec_CAM-B3LYPp2p	mmm	-6.95	0.53
C18H6N4S5	C18H6N4S5		molec_CAM-B3LYPp2p	mm2y	-6.15	-0.68
C2N2H2	C2H2N2		molec_CAM-B3LYPp2p	2/m	-8.85	-1.15
C35H36	C35H36		molec_B3LYPp2p	-43m	-6.32	1.56
C4C4H8	C8H8		molec_CAM-B3LYPp2p	4/mmm	-7.26	-0.65
C4H3NOS2	C4H3NOS2		molec_CAM-B3LYPp2p	m	-8.17	-1.33
C4H4	C4H4		molec_B3LYPp2p	mmm	-4.99	-1.29
C5H5-	C5H5		molec_CAM-B3LYPp2p	-102m	-0.35	9.68
C5H6	C5H6		molec_CAM-B3LYPp2p	mm2y	-7.30	1.18
C60	C60		molec_CAM-B3LYPp2p	m-5	-7.17	-2.22	cryst_PBE-D3paw600	4	Pa-3	1.64
C70	C70		molec_CAM-B3LYPp2p	-102m	-7.00	-2.30
C8H9NS2	C8H9NS2		molec_CAM-B3LYPp2p	1	-7.33	0.23	cryst_PBE-D3paw900	2	P-1	1.20
carbazole	C12H9N		molec_CAM-B3LYPp2p	mm2y	-6.77	0.60	cryst_PBE-D3paw600	4	Pnma	1.16
carbazoleNO2	C12H8N2O2		molec_CAM-B3LYPp2p	mm2y	-7.69	-0.63	cryst_PBE-D3paw600	8	Pbca	1.10
carbazoleNO2b	C12H8N2O2		molec_CAM-B3LYPp2p	m	-7.37	-1.12	cryst_PBE-D3paw600	4	P21/n	1.19
CCl4	CCl4		molec_B3LYPp2p	-43m	-8.83	-2.12
CF4	CF4		molec_B3LYPp2p	-43m	-11.66	4.87
CHBrClF	BrCClFH		molec_B3LYPp2p	1	-8.14	-1.19
chloroform	CCl3H		molec_B3LYPp2p	3m	-8.60	-1.35	cryst_PBE-D3paw900	4	Pnma	0.46
chrysene	C18H12		molec_CAM-B3LYPp2p	2/m	-6.78	-0.07	cryst_PBE-D3paw600	4	C12/n1	1.35
CO	CO		molec_PBE0a3p	mm2x	-10.71	-0.62	cryst_PBE-D3paw900	4	P213	0.13
CO2	CO2		molec_B3LYPp2p	mmm	-10.07	0.81
coronene	C24H12		molec_CAM-B3LYPp2p	6/mmm	-6.60	-0.32	cryst_PBE-D3paw600	2	P21/n	1.51
CrCO6	C6CrO6		molec_B3LYPp2p	m-3m	-6.92	-1.55
cubane	C8H8		molec_B3LYPa3p	m-3m	-7.17	1.06	cryst_PBE-D3paw600	1	R-3:R	0.60
cubaneF	C8F8		molec_B3LYPa3p	m-3m	-8.35	-2.70	cryst_PBE-D3paw900	3	R-3	0.57
cyanoacrylate	C4H3NO2		molec_CAM-B3LYPp2p	m	-9.73	-1.00
cyanoacrylateEt	C6H7NO2		molec_CAM-B3LYPp2p	m	-9.57	-0.80
cyclohexane	C6H12		molec_B3LYPp2p	-3m	-7.94	2.39	cryst_PBE-D3paw600	4	C2/c	0.54
DATT	C30H16S2		molec_CAM-B3LYPp2p	2/m	-6.04	-1.15	cryst_PBE-D3paw600	2	P21	2.38
DBTTF	C14H8S4		molec_CAM-B3LYPp2p	mmm	-5.97	0.26	cryst_PBE-D3paw600	2	P21/c	1.56
DCM	CCl2H2		molec_B3LYPp2p	mm2	-8.43	-0.44
dibenzoindigo	C24H14N2O2		molec_CAM-B3LYPp2p	2/m	-6.18	-1.64	cryst_PBE-D3paw600	2	P21/n	2.03
dibenzosilole	C12H10Si		molec_CAM-B3LYPp2p	mm2y	-7.29	0.16
dicyanoethylene	C4H2N2		molec_CAM-B3LYPp2p	mm2x	-10.01	-1.40
dicyanoethyleneMe	C5H4N2		molec_CAM-B3LYPp2p	m	-9.51	-1.05
DMSO	C2H6OS		molec_B3LYPp2p	mx	-6.05	1.16
DNBDT	C26H14S2		molec_CAM-B3LYPp2p	2/m	-6.52	-0.70	cryst_PBE-D3paw600	2	P21/n	2.07
DNBDT-C10	C46H54S2		molec_CAM-B3LYPp2p	-1	-6.43	-0.60	cryst_PBE-D3paw600	2	P21/c
DNTT	C22H12S2		molec_CAM-B3LYPp2p	2/m	-6.40	-0.69	cryst_PBE-D3paw600	2	P21	1.78
DNTT-C10	C42H52S2		molec_CAM-B3LYPp2p	-1	-6.27	-0.57	cryst_PBE-D3paw600	2	P21/a
DNTT-C8	C38H44S2		molec_CAM-B3LYPp2p	2/m	-6.22	-0.59	cryst_PBE-D3paw900	2	P21/a	-257758.76
DPP	C6H4N2O2		molec_CAM-B3LYPp2p	2/m	-7.08	-1.03
DPPPh	C18H12N2O2		molec_CAM-B3LYPp2p	2/m	-6.51	-1.46	cryst_PBE-D3paw900	1	P-1	-13914.64
DTC	C9H6S2		molec_CAM-B3LYPp2p	mm2y	-6.61	0.29
DTC2	C17H8S4		molec_CAM-B3LYPp2p	-42m	-6.50	0.10
DTS	C8H6S2Si		molec_CAM-B3LYPp2p	mm2y	-6.89	-0.23
DTS2	C16H8S4Si		molec_CAM-B3LYPp2p	-42m	-6.76	-0.31
DTT	C8H4S3		molec_CAM-B3LYPp2p	mm2y	-7.01	0.15
DTTTF	C10H4S6		molec_CAM-B3LYPp2p	mmm	-6.22	0.20	cryst_PBE-D3paw900	2	P21/a	1.61
durene	C10H14		molec_CAM-B3LYPp2p	mmm	-7.27	1.64	cryst_PBE-D3paw900	2	P21/n	0.86
ethane	C2H6		molec_B3LYPp2p	-3mx	-9.25	2.85
ethanol	C2H6O		molec_B3LYPp2p	m	-7.12	2.08
ethylamine	C2H7N		molec_B3LYPp2p	m	-6.24	2.21
ethylene	C2H4		molec_B3LYPp2p	mmm	-7.26	0.51
ethyleneCl3	C2Cl3H		molec_B3LYPp2p	m	-7.11	-0.80
ethylhexane	C8H18		molec_B3LYPp2p	1	-8.02	2.36
ferrocene	C10FeH10		molec_B3LYPp2p	-5m	-5.15	0.26
fluorene	C13H10		molec_CAM-B3LYPp2p	mm2y	-7.09	0.54
fluorene26	C29H42		molec_CAM-B3LYPp2p	2y	-7.11	0.41
fluorene8	C29H42		molec_CAM-B3LYPp2p	mm2y	-7.07	0.48	cryst_PBE-D3paw900	6	P-1
furan	C4H4O		molec_B3LYPp2p	mm2y	-6.11	0.53
H2CO3	CH2O3		molec_B3LYPp2p	mm2y	-8.06	0.95
H2SO4	H2O4S		molec_B3LYPp2p	2	-9.11	0.08
H4SiO4	H4O4Si		molec-a_B3LYPp2p	-4	-8.46	0.71
H8Si8O12	H8O12Si8		molec_B3LYPp2p	m-3m	-8.48	0.38
HCN	CHN		molec_CAM-B3LYPp2p	mm2x	-11.55	2.22
HCOOH	CH2O2		molec_B3LYPp2p	m	-7.94	-0.02
HCOOMe	C2H4O2		molec_B3LYPp2p	m	-7.72	0.15
heptane	C7H16		molec_B3LYPp2p	mm2y	-8.15	2.50
heptazine	C6H3N7		molec_CAM-B3LYPp2p	-62m	-8.34	-1.86
hexacene	C26H16		molec_CAM-B3LYPp2p	mmm	-5.48	-1.61	cryst_PBE-D3paw600	2	P-1	2.04
HMF	C6H6O3		molec_B3LYPp2p	m	-6.41	-1.55
HMTTF	C12H12S4		molec_CAM-B3LYPp2p	mmm	-5.60	0.65	cryst_PBE-D3paw600	4	P21/c	1.63
HMTTF-C5	C22H32S4		molec_CAM-B3LYPp2p	-1	-5.56	0.69
HMTTF-tBu	C20H28S4		molec_CAM-B3LYPp2p	2/my	-5.56	0.69	cryst_PBE-D3paw600	1	P-1
HMTTF-tBuMe	C22H32S4		molec_CAM-B3LYPp2p	-1	-5.55	0.70	cryst_PBE-D3paw600	1	P-1
HNO2	HNO2		molec-a_CAM-B3LYPp2p	m	-9.32	-0.53
HOF	FHO		molec_B3LYPp2p	m	-8.37	-1.15
ICOC	C13H6N2O		molec_CAM-B3LYPp2p	m	-8.62	-2.18
ICOC-Cl1	C13ClH5N2O		molec_CAM-B3LYPp2p	m	-8.71	-2.34
ICOC-Cl2	C13Cl2H4N2O		molec_CAM-B3LYPp2p	m	-8.77	-2.50
ICOC-F2	C13F2H4N2O		molec_CAM-B3LYPp2p	m	-8.73	-2.38
ICZb	C18H12N2		molec_CAM-B3LYPp2p	2/m	-6.18	0.16	cryst_PBE-D3paw600	2	P21/c	1.79
ICZbCl2c	C18Cl2H10N2		molec_CAM-B3LYPp2p	2/m	-6.49	-0.28	cryst_PBE-D3paw600	2	P21/c	1.89
IDT	C16H10S2		molec_CAM-B3LYPp2p	2/m	-6.33	0.03
IDTT	C20H10S4		molec_CAM-B3LYPp2p	2/m	-6.19	-0.35
IF12b	C20H14		molec_CAM-B3LYPp2p	2/m	-6.62	0.14	cryst_PBE-D3paw600	2	P21/n	1.50
IF21a	C20H14		molec_CAM-B3LYPp2p	mm2y	-6.64	0.17	cryst_PBE-D3paw600	4	P21/c	1.42
IF21b	C20H14		molec_CAM-B3LYPp2p	mm2y	-6.78	0.46
IF21bO	C20H10O2		molec_CAM-B3LYPp2p	mm2y	-7.54	-1.59
imidazole	C3H4N2		molec_CAM-B3LYPp2p	m	-7.66	2.42
indigo	C16H10N2O2		molec_CAM-B3LYPp2p	2/m	-6.49	-1.61	cryst_PBE-D3paw600	2	P21/n	1.70
indigoCl2	C16Cl2H8N2O2		molec_CAM-B3LYPp2p	2/m	-6.80	-2.00	cryst_PBE-D3paw600	2	P21/c	1.86
isoindigo	C16H10N2O2		molec_CAM-B3LYPp2p	2/m	-7.03	-1.54
ketone	CH2O		molec_CAM-B3LYPp2p	mm2y	-9.00	0.52
lumiflavin	C13H14N4O2		molec_CAM-B3LYPp2p	1	-5.83	0.63
methane	CH4		bm/molec/CAM-B3LYPp2p	-43m	-12.35	4.60	cryst_PBE-D3paw900	16	Cmca
methanimine	CH3N		molec_CAM-B3LYPp2p	m	-8.98	1.36
methanol	CH4O		molec_B3LYPp2p	m	-7.20	2.05
methylacetamide	C3H7NO		molec_B3LYPp2p	m	-6.58	1.02
methylacetamide2	C5H10N2O2		molec_B3LYPp2p	m	-6.46	0.45
methylamine	CH5N		molec_B3LYPp2p	my	-6.22	2.30
methylcarbazole	C13H11N		molec_CAM-B3LYPp2p	mx	-6.63	0.61
MnO4-	MnO4		molec_B3LYPp2p	-43m	-2.32	1.89
N2B2H4	B2H4N2		molec_CAM-B3LYPp2p	mmm	-7.69	1.26
naphthalene	C10H8		molec_B3LYPp2p	mmm	-5.79	-0.96	cryst_PBE-D3paw600	2	P21/c	0.83
NDFPh	C26H16O2		molec_CAM-B3LYPp2p	2/m	-6.32	-0.30	cryst_PBE-D3paw600	2	P21/c	1.80
NDI	C14H6N2O4		molec_CAM-B3LYPp2p	mmm	-8.49	-2.41	cryst_PBE-D3paw600	2	P-1	1.85
NDI-chex	C26H26N2O4		molec_CAM-B3LYPp2p	2/m	-8.24	-2.19	cryst_PBE-D3paw600	2	C2/m	1.90
NDI-Cl2CF3	C22Cl2F14H6N2O4		molec_CAM-B3LYPp2p	-1	-8.79	-2.82	cryst_PBE-D3paw600	2	P21/c
NDI-Cl2CF4	C24Cl2F18H6N2O4		molec_CAM-B3LYPp2p	-1	-8.79	-2.83	cryst_PBE-D3paw600	2	P21/c
NDI-Cl4CF3	C22Cl4F14H4N2O4		molec_CAM-B3LYPp2p	2/my	-8.96	-2.96	cryst_PBE-D3paw600	1	P-1
NDI-Cl4CF4	C24Cl4F18H4N2O4		molec_CAM-B3LYPp2p	2/my	-8.96	-2.97	cryst_PBE-D3paw600	1	P-1
NDI-hex	C26H30N2O4		molec_CAM-B3LYPp2p	2/my	-8.28	-2.22	cryst_PBE-D3paw600	1	P-1	1.97
NDI-Me	C16H10N2O4		molec_B3LYPp2p	2/m	-7.04	-3.41
NDIethylamine2	C18H16N4O4		molec_CAM-B3LYPp2p	2/my	-8.10	-2.33
NDT	C14H8S2		molec_CAM-B3LYPp2p	2/m	-6.99	0.04	cryst_PBE-D3paw600	4	P21/c	1.22
neopentane	C5H12		molec_B3LYPp2p	-43m	-8.56	2.06
NF5	F5N		molec_B3LYPp2p	-62m	-10.34	-3.55
nitroaniline	C6H6N2O2		molec_CAM-B3LYPp2p	my	-7.61	-0.61
oligothiophene4	C16H10S4		molec_CAM-B3LYPp2p	2/m	-6.26	-0.75	cryst_PBE-D3paw600	2	P21/a	1.71
oligothiophene6	C24H14S6		molec_CAM-B3LYPp2p	2/m	-6.07	-1.03	cryst_PBE-D3paw600	2	P21/a	2.52
OPD	C6H8N2		molec_CAM-B3LYPp2p	2y	-6.45	1.88
OPD2Co	C12CoH12N4		molec_CAM-B3LYPa3p	mmm	-5.58	-2.62
OPD2Cu	C12CuH12N4		molec_CAM-B3LYPa3p	mmm	-5.19	-2.72
OPD2Fe	C12FeH12N4		molec_T_CAM-B3LYPa3p	mmm	-5.52	-2.61
OPD2Ni	C12H12N4Ni		molec_CAM-B3LYPa3p	mmm	-5.57	-2.41	cryst_PBE-D3paw600	4	P21/c	1.69
OPD2Si	C12H12N4Si		molec_CAM-B3LYPp2p	-42mx	-6.48	1.86
OPD2Zn	C12H12N4Zn		molec_T_CAM-B3LYPa3p	mmm	-5.87	1.00
OPDBDTNi	C12H10N2NiS2		molec_CAM-B3LYPa3p	mm2x	-6.43	-2.94
OPV3	C22H18		molec_CAM-B3LYPp2p	2/m	-6.44	-0.58
OPV3-Me	C24H22		molec_CAM-B3LYPp2p	2/m	-6.30	-0.49	cryst_PBE-D3paw600	4	Pbca	1.93
OPV3CN	C24H16N2		molec_CAM-B3LYPp2p	2/m	-7.10	-1.39	cryst_PBE-D3paw600	4	Pbca	1.95
OPV5	C38H30		molec_CAM-B3LYPp2p	2/m	-6.17	-0.91	cryst_PBE-D3paw600	6	P21/a	3.06
oxanthrene	C12H8O2		molec_CAM-B3LYPp2p	mmm	-6.71	0.94
oxazole	C3H3NO		molec_CAM-B3LYPp2p	m	-8.42	1.53
P4O6	O6P4		molec_B3LYPp2p	-43m	-7.99	-1.66
PBBTZ	C16H9N3S2		molec_CAM-B3LYPp2p	mm2y	-6.24	-1.04	cryst_PBE-D3paw600	4	P21/n	1.86
PC70BM	C82H14O2		molec_CAM-B3LYPp2p	1	-6.62	-2.12
PCBM	C72H14O2		molec_CAM-B3LYPp2p	1	-6.81	-2.10
PCl5	Cl5P		molec_B3LYPp2p	-62m	-8.55	-4.43
PDI	C24H10N2O4		molec_CAM-B3LYPp2p	mmm	-7.24	-2.53	cryst_PBE-D3paw600	2	P21/n	2.61
PDI-FCN2	C34F14H10N4O4		molec_CAM-B3LYPp2p	-1	-7.95	-3.32	cryst_PBE-D3paw600	1	P-1
PDI-Me	C26H14N2O4		molec_CAM-B3LYPp2p	2/m	-7.14	-2.43
pentacene	C22H14		bm/molec/CAM-B3LYPp2p	mmm	-5.71	-1.34
pentaceneCl2	C22Cl2H12		molec_CAM-B3LYPp2p	mmm	-5.98	-1.74	cryst_PBE-D3paw600	2	P21/c	1.67
pentaceneN2	C20H12N2		molec_CAM-B3LYPp2p	mmm	-6.34	-1.93
pentaceneN2Cl4	C20Cl4H8N2		molec_CAM-B3LYPp2p	mmm	-6.69	-2.58	cryst_PBE-D3paw600	2	P21/n	1.76
pentaceneN4	C18H10N4		molec_CAM-B3LYPp2p	mmm	-6.85	-2.27
pentaceneN4O2	C18H8N4O2		molec_CAM-B3LYPp2p	mmm	-8.48	-1.97	cryst_PBE-D3paw600	2	P21/n	2.03
pentaceneTIPS	C44H54Si2		molec_CAM-B3LYPp2p	-1	-5.69	-1.76	cryst_PBE-D3paw600	1	P-1
perylene	C20H12		molec_CAM-B3LYPp2p	mmm	-6.13	-0.78	cryst_PBE-D3paw600	2	P21/c	1.43
PETN	C5H8N4O12		molec_B3LYPp2p	-4	-9.19	-2.42	cryst_PBE-D3paw600	2	P-421c	1.20
phenalenyl	C13H9		molec_CAM-B3LYPp2p	-62m	-5.66	1.11
phenalenylN	C12H9N		molec_CAM-B3LYPp2p	-62m	-4.83	-0.29
phenanthrene	C14H10		molec_CAM-B3LYPp2p	mm2y	-7.04	0.25
phenazine	C12H8N2		molec_CAM-B3LYPp2p	mmm	-7.40	-1.25	cryst_PBE-D3paw600	2	P21/n	1.05
phenazineO4NH24	C12H8N6O4		molec_CAM-B3LYPp2p	222	-7.10	-2.39
phenol	C6H6O		molec_CAM-B3LYPp2p	m	-7.40	1.39
picene	C22H14		molec_CAM-B3LYPp2p	mm2y	-6.75	-0.06	cryst_PBE-D3paw900	2	P21	1.61
PO4---	O4P		molec_B3LYPp2p	-43m	12.20	21.13
porphine	C20H14N4		molec_CAM-B3LYPp2p	mmm	-6.15	-1.36	cryst_PBE-D3paw900	4	P21/c
porphineFe	C20FeH12N4		molec_CAM-B3LYPp2p	4/mmm	-6.09	-1.54
porphineMg	C20H12MgN4		molec_CAM-B3LYPp2p	4/mmm	-6.09	-1.27
porphineZn	C20H12N4Zn		molec_CAM-B3LYPp2p	4/mmm	-6.09	-1.24
propadiene	C3H4		molec_B3LYPp2p	-42mx	-7.16	0.56
propyne	C3H4		molec_B3LYPp2p	3mzy	-7.06	1.69
PTCDA	C24H8O6		molec_CAM-B3LYPp2p	mmm	-7.59	-2.86	cryst_PBE-D3paw600	2	P21/c	2.28
pyrazine	C4H4N2		molec_CAM-B3LYPp2p	mmm	-8.49	-0.00
pyrazineF4	C4F4N2		molec_CAM-B3LYPp2p	mmm	-8.97	-0.85
pyrazole	C3H4N2		molec_CAM-B3LYPp2p	m	-8.19	2.10
pyrene	C16H10		molec_B3LYPp2p	mmm	-5.33	-1.48	cryst_PBE-D3paw600	4	P21/a	1.10
pyridazine	C4H4N2		molec_CAM-B3LYPp2p	mm2y	-8.03	0.02
pyridazineN2C2	C6H4N4		molec_CAM-B3LYPp2p	mm2y	-8.45	-1.49
pyridine	C5H5N		molec_CAM-B3LYPp2p	mm2y	-8.56	0.79
pyridineF	C5FH4N		molec_CAM-B3LYPp2p	m	-8.54	0.47
pyridineN2O	C5H3N3O		molec_CAM-B3LYPp2p	m	-8.83	-1.62
pyridineN2S	C5H3N3S		molec_CAM-B3LYPp2p	m	-8.50	-1.55
pyrimidine	C4H4N2		molec_CAM-B3LYPp2p	mm2x	-8.62	0.26
pyrrole	C4H5N		molec_CAM-B3LYPp2p	mm2y	-7.00	2.87
quinacridone	C20H12N2O2		molec_CAM-B3LYPp2p	2/m	-6.51	-1.01	cryst_PBE-D3paw600	2	P21/c	2.35
quinodimethane	C8H8		molec_CAM-B3LYPp2p	mmm	-6.67	-0.33
rubrene	C42H28		molec-a_CAM-B3LYPp2p	222	-5.78	-1.03
selenophene	C4H4Se		molec_CAM-B3LYPp2p	mm2y	-7.82	1.04
SF6	F6S		molec_B3LYPp2p	m-3m	-11.63	-2.42
Si35H36	H36Si35		molec_B3LYPp2p	-43m	-6.68	-1.59
silole	C4H6Si		molec_CAM-B3LYPp2p	mm2y	-7.79	0.04
spirobidibenzosilole	C24H16Si		molec_CAM-B3LYPp2p	-42m	-7.15	0.13	cryst_PBE-D3paw600	4	P41212	1.54
spirobifluorene	C25H16		molec_CAM-B3LYPp2p	-42m	-6.97	0.46	cryst_PBE-D3paw600	4	P21/c	1.38
spirobiIF21bO	C39H20O2		molec_CAM-B3LYPp2p	2	-7.01	-1.05
stilbene	C14H12		molec_CAM-B3LYPp2p	2/m	-6.83	-0.11	cryst_PBE-D3paw600	4	P21/a	1.16
stilbeneF2	C14F2H10		molec_CAM-B3LYPp2p	2/m	-6.98	-0.25
styrene	C8H8		molec_CAM-B3LYPp2p	m	-7.44	0.50
TacT	C10H6S2		molec_CAM-B3LYPp2p	2/m	-6.79	-0.28
TCNQ	C12H4N4		molec_CAM-B3LYPp2p	mmm	-8.55	-3.75	cryst_PBE-D3paw600	4	C2/c	1.35
TCNQ-F2	C12F2H2N4		molec_CAM-B3LYPp2p	2/m	-8.72	-3.99	cryst_PBE-D3paw600	2	C2/m	1.35
TCNQ-F4	C12F4N4		molec_CAM-B3LYPp2p	mmm	-8.84	-4.25	cryst_PBE-D3paw600	4	Pbca	1.29
tetracene	C18H12		molec_CAM-B3LYPp2p	mmm	-6.03	-0.97	cryst_PBE-D3paw600	2	P-1	1.40
THF	C4H8O		molec_B3LYPp2p	2	-6.46	2.38
thiadiazole	C2H2N2S		molec_CAM-B3LYPp2p	mm2y	-9.12	0.18
thiazole	C3H3NS		molec_CAM-B3LYPp2p	m	-8.40	0.67
thiazolothiazole	C4H2N2S2		molec_CAM-B3LYPp2p	2/m	-8.16	-0.16
thiazolothiazolePh	C16H10N2S2		molec_CAM-B3LYPp2p	2/m	-6.98	-0.83	cryst_PBE-D3paw600	2	P21/c	1.50
thienothiophene	C6H4S2		molec_CAM-B3LYPp2p	2/m	-7.29	0.58
thiophene	C4H4S		molec_B3LYPp2p	mm2y	-6.33	-0.21
thiopheneC2O2NH	C6H3NO2S		molec_CAM-B3LYPp2p	mm2y	-8.88	-0.47
thiopheneC2O2T	C10H4O2S2		molec_CAM-B3LYPp2p	mmm	-8.56	-1.00
thiopheneC6H13	C10H16S		molec_CAM-B3LYPp2p	m	-7.56	1.23
thiopheneCl	C4ClH3S		molec_CAM-B3LYPp2p	m	-8.03	0.76
thiopheneCl2	C4Cl2H2S		molec_CAM-B3LYPp2p	mm2y	-8.34	0.44
thiopheneCOMe	C6H6OS		molec_CAM-B3LYPp2p	m	-8.20	0.05
thiopheneCOOMe	C6H6O2S		molec_CAM-B3LYPp2p	m	-8.21	0.30
thiopheneCOOMe2	C8H8O4S		molec_CAM-B3LYPp2p	2y	-8.43	0.20
thiophenedioxide	C4H4O2S		molec_CAM-B3LYPp2p	mm2y	-8.86	-1.06
thiopheneF	C4FH3S		molec_CAM-B3LYPp2p	m	-7.95	0.94
thiopheneF2	C4F2H2S		molec_CAM-B3LYPp2p	mm2y	-8.28	0.77
thiopheneO2--	C4H2O2S		molec_CAM-B3LYPp2p	mm2y	4.59	11.73
thiopheneO2C2H4	C6H6O2S		molec_CAM-B3LYPp2p	2y	-7.25	1.30
thiopheneO2H2	C4H4O2S		molec_CAM-B3LYPp2p	m	-7.18	1.40
thiopheneO2Li-	C4H2LiO2S		molec_CAM-B3LYPp2p	mm2y	-1.08	3.52
thiopheneO2Li2	C4H2Li2O2S		molec_CAM-B3LYPp2p	mm2y	-6.26	-0.30
thiopheneO2Li3+	C4H2Li3O2S		molec_CAM-B3LYPp2p	mm2y	-11.10	-4.09
thiopheneO2N2	C2H2N2O2S		molec_CAM-B3LYPp2p	mm2y	-7.75	-0.57
thiopheneoxide	C4H4OS		molec_CAM-B3LYPp2p	mx	-7.81	-0.56
toluene	C7H8		molec_B3LYPp2p	my	-6.40	0.15
TPP	C18H15P		molec_CAM-B3LYPp2p	3	-7.14	0.79	cryst_PBE-D3paw600	4	P21/c	1.32
triazine	C3H3N3		molec_CAM-B3LYPp2p	-62m	-9.30	-0.13	cryst_PBE-D3paw600	4	C2/c	0.64
trioxane	C3H6O3		molec_B3LYPp2p	3m	-7.59	2.54	cryst_PBE-D3paw600	6	R3c	0.61
triphenylbenzene	C24H18		molec_CAM-B3LYPp2p	32yx	-7.35	0.42	cryst_PBE-D3paw600	4	Pna21	1.61
triphenylene	C18H12		molec_CAM-B3LYPp2p	-62myx	-7.15	0.29	cryst_PBE-D3paw600	4	P212121	1.29
triphenyltriazine	C21H15N3		molec_CAM-B3LYPp2p	-62myx	-8.06	-0.58	cryst_PBE-D3paw600	4	P21/c	1.64
triptycene	C20H14		molec_CAM-B3LYPp2p	-62m	-7.20	1.16	cryst_PBE-D3paw600	4	P212121	1.25
triptycene3F	C44F12H14		molec_CAM-B3LYPp2p	-62m	-6.94	-1.20	cryst_PBE-D3paw600	4	P-1	1.68
TSF	C6H4Se4		molec_CAM-B3LYPp2p	mmm	-5.81	-0.05	cryst_PBE-D3paw600	3	P-1
TSF-Me	C10H12Se4		molec_CAM-B3LYPp2p	mmm	-5.61	0.03	cryst_PBE-D3paw600	1	P-1
TTAa	C22H10S4		molec_CAM-B3LYPp2p	mmm	-6.54	-0.66	cryst_PBE-D3paw600	2	P21/n	1.95
TTAb	C22H10S4		molec_CAM-B3LYPp2p	mmm	-6.45	-0.57	cryst_PBE-D3paw600	2	P21/n	1.98
TTF	C6H4S4		molec_CAM-B3LYPp2p	mmm	-5.82	0.46	cryst_PBE-D3paw600	2	P21/c	1.15
TTF-Me	C10H12S4		molec_CAM-B3LYPp2p	mmm	-5.57	0.56	cryst_PBE-D3paw600	1	P-1
TTNTT	C18H8S4		molec_CAM-B3LYPp2p	2/m	-6.70	-0.46
TTPa	C20H8N2S4		molec_CAM-B3LYPp2p	mmm	-6.94	-1.30	cryst_PBE-D3paw600	2	P21/n	1.92
TTPb	C20H8N2S4		molec_CAM-B3LYPp2p	mmm	-6.91	-1.18	cryst_PBE-D3paw600	4	P21/a	1.87
TTPc	C20H8N2S4		molec_CAM-B3LYPp2p	mm2x	-6.96	-1.25	cryst_PBE-D3paw600	2	P21	1.86
TTTT	C10H4S4		molec_CAM-B3LYPp2p	2/m	-6.78	-0.14	cryst_PBE-D3paw600	2	P21/n	1.29
twistane	C10H16		molec_B3LYPp2p	222	-7.14	2.04
vinylamine	C2H5N		molec_CAM-B3LYPp2p	m	-6.63	3.28
VOacac2	C10H14O5V		molec_B3LYPp2p	mm2	-10.78	-7.78
VX	C11H26NO2PS		molec_B3LYPp2p	1	-5.22	0.41
water	H2O		bm/molec/CAM-B3LYPp2p	mm2	-9.82	3.12	cryst_PBE-D3paw900	8	Cmc21