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Stoichiometry:
Number of chemical species:
1
2
3
4
5
6
7
Found 12096 rows out of 12096, showing rows 1-25
Add column:
Anchor group
Cond. band - IP [eV]
DB-screen
DSSC
EA [eV]
First side group
GPAW-potential
GPAW-version
IP + troiplet [eV]
IP [eV]
Kohn-Sham HOMO eigenvalue [eV]
Kohn-Sham LUMO eigenvalue [eV]
Level align. 1 [eV]
Level align. 2 [eV]
Metal center
Number of atoms
Number of species
Reduced formula
Second side group
Stoichiometry
Third side group
Triplet optical gap [eV]
UsedE1
UsedEc
XC
Unique ID
age
Formula
calculator
Energy [eV]
Maximum force [eV/Å]
charge
mass
Total magnetic moment [μ
B
]
EA - IP [eV]
KS gap (KS_LUMO - KS_HOMO) [eV]
1
ZnN
4
O
11
H
46
C
56
-750.380
0.049
0.000
4.097
1.728
2
ZnN
4
F
5
O
8
H
35
C
53
-683.598
0.027
0.000
4.163
1.578
3
ZnN
4
O
9
H
42
C
56
-722.789
0.044
0.000
4.056
1.610
4
ZnO
2
N
4
H
60
C
63
-812.888
0.037
0.000
4.516
1.765
5
ZnN
4
O
8
H
56
C
61
-814.271
0.043
0.000
4.178
1.728
6
ZnN
4
O
4
H
64
C
65
-856.592
0.040
0.000
4.398
1.747
7
ZnO
2
N
4
F
10
H
18
C
47
-551.077
0.041
0.000
4.712
1.844
8
ZnN
4
O
4
F
10
H
22
C
49
-594.865
0.044
0.000
4.487
1.772
9
ZnO
2
N
4
C
71
H
76
-942.177
0.047
0.000
4.480
1.768
10
ZnN
4
O
5
C
66
H
66
-878.220
0.048
0.000
4.294
1.697
11
ZnO
2
N
4
F
5
H
55
C
63
-811.402
0.046
0.000
4.534
1.756
12
ZnN
4
O
5
F
10
H
24
C
50
-616.778
0.035
0.000
4.341
1.490
13
ZnO
3
N
4
H
62
C
66
-850.605
0.046
0.000
4.279
1.622
14
ZnO
2
N
4
F
10
H
34
C
55
-680.640
0.044
0.000
4.613
1.838
15
ZnO
2
N
4
H
13
F
15
C
47
-549.514
0.048
0.000
4.725
1.835
16
ZnO
2
N
6
H
46
C
63
-774.603
0.047
0.000
3.776
1.283
17
ZnN
5
O
8
H
49
C
61
-795.352
0.048
0.000
3.998
1.365
18
ZnO
3
N
4
F
10
H
20
C
50
-588.991
0.044
0.000
4.414
1.677
19
ZnO
2
N
4
F
5
H
23
C
47
-552.608
0.048
0.000
4.664
1.763
20
ZnN
4
O
6
H
36
C
51
-641.630
0.044
0.000
4.404
1.778
21
ZnO
2
N
5
H
27
C
44
-531.930
0.050
0.000
4.473
1.396
22
ZnO
3
N
4
H
30
C
50
-592.007
0.048
0.000
4.387
1.626
23
ZnO
4
N
6
H
50
C
65
-818.393
0.049
0.000
3.702
1.264
24
ZnO
4
N
5
H
31
C
46
-575.683
0.042
0.000
4.146
1.436
25
ZnO
2
N
5
H
69
C
75
-957.572
0.050
0.000
4.008
1.509
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