98
S. Yanagisawa and I. Hamada
Table 4.1
(continued)
Hexacene
a
b
c
α
β
γ
V
0
E
b
(Å)
(Å)
(Å)
(deg)
(deg)
(deg)
(Å 3
)
(eV)
rev-vdW-DF2 1
6.512
7.223
16.140
96.60
91.42
96.42
748.91
−2.02
vdW-DF-cx 6
6.61
7.05
16.14
95.8
91.5
96.8
743.3
−2.30
Expt. 14
6.306
7.697
16.480
98.77
91.25
95.81
785.92
—
1
This work. ZPE is not taken into account
2
This work. ZPE is included
3
Ref. [64]
4
Ref. [7] Lattice energy with ZPE
5
Ref. [65]
6
Ref. [52]
7
Ref. [66] (5 K)
8
Ref. [64] Experimental sublimation enthalpy with the theoretical ZPE subtracted.
9
Ref. [67] (16 K)
10
Ref. [50] (175 K)
11
Ref. [68] Experimental sublimation enthalpy
12
Ref. [47] (295.5 K)
13
Ref. [48] (90 K)
14
Ref. [56] (123 K)