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Stoichiometry:
Number of chemical species:
1
2
3
4
5
6
7
8
Found 5366 rows out of 5366, showing rows 1-25
Add column:
Reduced formula
Stoichiometry
Number of species
Number of atoms
Dipole moment [Debye]
HOMO (Tight-binding) [eV]
LUMO (Tight-binding) [eV]
Dimer-monomer HOMO difference (B3LYP) [eV]
Dimer-monomer LUMO difference (B3LYP) [eV]
GS Energy [eV]
V_oc for PCBM acceptor [V]
Unique ID
Formula
Unit
HOMO-LUMO gap (B3LYP) [eV]
HOMO (B3LYP) [eV]
LUMO (B3LYP) [eV]
Tight-binding gap extrapolated [eV]
Optical gap (singlet-triplet gap) [eV]
Packing density
1
N
6
O
6
F
12
S
14
H
64
C
96
Dimer
2.280
-4.935
-2.656
0.033
2
F
8
N
10
S
14
O
18
H
112
C
132
Dimer
2.467
-5.056
-2.589
0.030
3
O
2
F
6
N
10
S
18
H
106
C
128
Dimer
2.837
-5.303
-2.466
0.038
4
F
4
O
6
N
8
S
14
H
90
C
100
Dimer
2.569
-5.166
-2.597
0.028
5
O
2
F
4
N
8
S
16
H
70
C
84
Dimer
2.308
-5.116
-2.808
0.035
6
Se
2
Si
2
F
4
N
6
O
6
S
6
H
68
C
86
Dimer
2.652
-5.098
-2.447
0.034
7
Se
2
Si
2
F
4
O
4
N
8
S
8
H
78
C
98
Dimer
2.513
-4.956
-2.443
0.030
8
F
2
N
8
S
8
O
12
H
88
C
92
Dimer
2.066
-4.663
-2.597
0.032
9
O
4
F
6
N
8
S
14
H
108
C
134
Dimer
2.799
-5.206
-2.408
0.028
10
O
6
F
8
N
8
S
10
H
106
C
134
Dimer
2.629
-5.056
-2.427
0.033
11
N
4
F
6
O
10
S
14
H
100
C
132
Dimer
2.313
-4.910
-2.596
0.029
12
OSN
4
H
12
C
16
Monomer
3.165
-5.002
-1.838
1.581
2.130
0.230
13
OF
4
N
4
H
10
C
18
Monomer
3.364
-5.610
-2.247
2.234
2.353
0.165
14
SO
2
N
3
H
15
C
17
Monomer
3.420
-5.071
-1.651
1.778
2.372
0.111
15
S
2
O
4
N
6
H
28
C
34
Dimer
2.599
-4.683
-2.083
0.061
16
FOS
2
N
3
H
12
C
16
Monomer
3.301
-5.592
-2.291
2.273
2.170
0.145
17
F
2
O
2
S
4
N
6
H
22
C
32
Dimer
2.787
-5.300
-2.513
0.050
18
SF
2
O
2
N
3
H
7
C
15
Monomer
3.277
-5.716
-2.438
1.973
2.155
0.282
19
FS
3
N
4
H
19
C
21
Monomer
3.589
-5.427
-1.838
2.682
2.691
0.095
20
N
4
S
4
O
8
H
30
C
36
Dimer
2.676
-5.444
-2.768
0.054
21
SN
2
O
5
H
14
C
17
Monomer
2.831
-5.341
-2.510
1.490
2.010
0.124
22
F
2
N
2
O
6
H
14
C
20
Monomer
3.103
-5.774
-2.672
2.817
2.481
0.117
23
FOS
3
N
5
H
32
C
33
Monomer
3.249
-5.076
-1.826
2.815
2.363
0.035
24
S
2
N
6
O
8
H
20
C
32
Dimer
2.102
-4.921
-2.819
0.099
25
F
4
O
4
N
6
H
28
C
40
Dimer
2.904
-5.309
-2.405
0.085
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