No. of
monomers
EA
IP
ELUMO
EHOMO
Band gap
(eV)
(eV)
(eV)
(eV)
(eV)
Pyrrole
1
-1.39
5.48
1.39
-5.48
6.87
2
-0.39
4.82
0.39
-4.82
5.21
3
-0.02
4.57
0.02
-4.57
4.57
4
0.16
4.48
-0.16
-4.48
4.32
5
0.31
4.40
-0.31
-4.40
4.09
∞
-1.20
-4.12
2.92
R
2
0.99943
0.99935
MPC
1
0.23
5.93
-0.23
-5.93
5.7
2
1.1
5.91
-1.1
-5.91
4.81
3
1.56
5.61
-1.56
-5.61
4.04
4
1.53
5.51
-1.53
-5.51
3.98
5
1.58
5.11
-1.58
-5.11
3.53
∞
1.89
4.42
-1.89
-4.42
2.53
R
2
0.96643
0.865146
MPam
1
0.01
5.83
-0.01
-5.83
5.82
2
0.82
5.21
-0.82
-5.21
4.39
3
0.92
5.11
-0.92
-5.11
4.19
4
0.95
4.68
-0.95
-4.68
3.73
5
1.07
4.21
-1.07
-4.21
3.14
∞
-1.07
-3.45
2.38
R
2
098398
0.83826
a
Expt.
2.9-3.2
a
[35]
Table 3:
IPs, EAs, HOMOs, LUMOs and Band Gaps of Studied systems.
