Table 2.

Cartesians coordinates (in Å) of atoms of styrene monomer.

designation	B3LYP			ωB97XD
coordinates	x	y	z	x	y	z
C1	−1.778	−1.044	0.000	−1.770	−1.042	0.049
C2	−2.261	0.261	0.000	−2.252	0.261	0.040
C3	−1.360	1.327	0.000	−1.355	1.322	−0.022
C4	0.009	1.090	0.000	0.010	1.085	−0.068
C5	0.514	−0.220	0.000	0.511	−0.221	−0.048
C6	−0.406	−1.279	0.000	−0.403	−1.277	0.002
H7	−2.468	−1.880	0.000	−2.461	−1.876	0.091
H8	−3.329	0.449	0.000	−3.319	0.449	0.074
H9	−1.728	2.347	0.000	−1.724	2.342	−0.041
H10	0.691	1.932	0.000	0.694	1.924	−0.133
H11	−0.036	−2.299	0.000	−0.032	−2.297	0.010
C12	1.953	−0.528	0.000	1.953	−0.523	−0.080
H13	2.186	−1.591	0.000	2.197	−1.568	−0.265
C14	2.972	0.335	0.000	2.952	0.335	0.108
H15	2.832	1.410	0.000	2.786	1.386	0.320
H16	3.997	−0.016	0.000	3.983	0.005	0.063