Table 1 Determined symmetry G and CSoM determined σsym-values of benzene, methylbenzene crystals, polyaromatic hydrocarbon with σsym-values of UFF optimized structure QUFF in parenthesis
Q | Carbon only (CSoM) | Molecule (CSoM) | Molecule (CSM) | ref | |
|---|---|---|---|---|---|
G: σsym(Q,G) (σsym(QUFF,G)) | G: σsym(Q,G) (σsym(QUFF,G) | G: S(Q,G) G: S(QUFF,G) | |||
Benzene 1100158 | D6h: 2.5E-3 (3.9E-8) | D6h: 6.0E-3 (3.8E-8) | C2: 2.0E-3 (2.0E-9) | C6: 3.0E-3 (0.0) | |
Benzene 251255 | D6h: 0.02 (3.9E-8) | D6h: 0.06 (3.8E-8) | C2: 0.03 (2.0E-9) | C6: 0.03 (0.0) | |
Benzene 1100049 | D6h: 0.23 (3.9E-8) | D6h: 0.33 (3.8E-8) | C2: 0.17 (2.0E-9) | C6: 0.17 (0.0) | |
Toluene | C2v: 0.016 (0.001) | C2v: 1.41 (1.82) | Cσ: 0.053 (1E-6) | C2: 1.74 (2.0) | |
o-xylene | C2v: 0.03 (2E-9) | C2v: 0.33 (2E-9) | Cσ: 0.04 (2E-9) | C2: 0.14 (0.0) | |
m-xylene | C2v: 0.08 (2E-6) | C2v: 0.16 (8E-6) | Cσ: 0.06 (4E-6) | C2: 0.03 (0.0) | |
p-xylene | D2h: 0.14 (1E-3) | D2h: 1.35 (1.71) | C2h: 0.09 (2E-9) | C2: 0.04 (0.0) | |
1,3,5-trimethyl-benzene | D3h: 0.28 (0.001) | D3h: 1.77 (1.82) | C3h: 0.55 (5E-8) | C3: 0.18 (0.0) | |
Naphthalene | D2h: 0.04 (2E-9) | D2h: 0.04 (2E-9) | C2h: 0.01 (2E-9) | n/a | |
Pyrene | D2h: 0.02 (3E-9) | D2h: 0.03 (3E-9) | C2h: 0.01 (3E-9) | n/a | |
Triphenylene | D3h: 0.15 (1E-6) | D3h: 0.20 (1E-6) | C3h: 0.13 (1E-7) | n/a | |
Perylene | D2h: 0.01 (4E-4) | D2h: 0.01 (1E-3) | C2h: 6E-4 (1E-3) | n/a | |
Coronene | D6h: 1E-3 (4E-8) | D6h: 7E-4 (4E-8) | D3d: 7E-4 (1E-10) | n/a | |
Hexabenzocoronene | D6h: 4.8 (3.2) | D6h: 5.4 (3.7) | D3d: 0.02 (5E-3) | n/a | |
