DFT Calculation on 76 Polychlorophenazines: Their Thermodynamic Function and Implication of Cl Substituted Position

Table 2

Comparison of 𝑆^𝜃 and Δ𝐸_R calculated at different levels.

Molecule	𝑆^𝜃/J⋅(mol⋅K)^−1			Δ𝐸R/kJ⋅mol^−1
	B3LYP/6-31G^∗	B3LYP/6-311G^∗∗	Diff	B3LYP/6-31G^∗	B3LYP/6-311G^∗∗	MP2/6-31G^∗	MP2/6-311G^∗∗
PZ	93.92	94.04	0.12	—	—	—	—
1-	100.97	101.07	0.10	—	—	—	—
2-	101.21	101.33	0.12	—	—	—	—
1,2-	107.85	107.97	0.12	19.00	20.12	23.44	24.19
1,3-	108.22	108.40	0.18	10.17	11.11	12.51	13.00
1,4-	108.09	108.26	0.17	16.61	18.30	20.91	21.88
1,6-	108.11	108.28	0.17	15.10	16.79	19.29	20.29
1,7-	108.26	108.36	0.11	7.67	8.44	9.50	9.98
1,8-	108.23	108.39	0.16	7.87	8.69	9.92	10.41
1,9-	108.08	108.25	0.17	16.55	18.25	21.01	21.97
2,3-	107.98	108.16	0.18	14.17	14.86	17.38	18.06
2,7-	108.39	108.52	0.13	0.10	0.10	0.02	0.05
2,8-	108.35	108.52	0.17	0.00	0.00	0.00	0.00