4 Nanoscale First-Principles Electronic Structure Simulations of Materials. . .
97
Tetracene
a
b
c
α
β
γ
V
0
E
b
(Å)
(Å)
(Å)
(deg)
(deg)
(deg)
(Å 3
)
(eV)
rev-vdW-DF2 1
6.019
7.686
12.489
100.83
99.62
94.36
556.00
−1.383
vdW-DF-cx 6
6.05
7.69
12.53
100.2
100.1
94.5
561.3
−1.56
PBE+TS-vdW 6
6.05
7.71
12.53
100.7
99.2
94.3
564.1
—
Expt.
6.0565 10
7.8376 10
12.5523 10
101.2749 10
99.4529 10
94.2080 10
572.968 10
−1.409 11
Pentacene
a
b
c
α
β
γ
V
0
E
b
(Å)
(Å)
(Å)
(deg)
(deg)
(deg)
(Å 3
)
(eV)
rev-vdW-DF2 1
6.268
7.554
14.297
77.51
88.46
84.21
657.56
−1.70
vdW-DF-cx 6
6.29
7.52
14.35
77.8
88.7
84.1
660.3
−1.92
Expt. 12
6.265
7.786
14.511
76.65
87.50
84.61
685.49
—
Expt. 13
6.239
7.636
14.330
76.978
88.136
84.415
661.94
—
(continued)
97
Tetracene
a
b
c
α
β
γ
V
0
E
b
(Å)
(Å)
(Å)
(deg)
(deg)
(deg)
(Å 3
)
(eV)
rev-vdW-DF2 1
6.019
7.686
12.489
100.83
99.62
94.36
556.00
−1.383
vdW-DF-cx 6
6.05
7.69
12.53
100.2
100.1
94.5
561.3
−1.56
PBE+TS-vdW 6
6.05
7.71
12.53
100.7
99.2
94.3
564.1
—
Expt.
6.0565 10
7.8376 10
12.5523 10
101.2749 10
99.4529 10
94.2080 10
572.968 10
−1.409 11
Pentacene
a
b
c
α
β
γ
V
0
E
b
(Å)
(Å)
(Å)
(deg)
(deg)
(deg)
(Å 3
)
(eV)
rev-vdW-DF2 1
6.268
7.554
14.297
77.51
88.46
84.21
657.56
−1.70
vdW-DF-cx 6
6.29
7.52
14.35
77.8
88.7
84.1
660.3
−1.92
Expt. 12
6.265
7.786
14.511
76.65
87.50
84.61
685.49
—
Expt. 13
6.239
7.636
14.330
76.978
88.136
84.415
661.94
—
(continued)