Data for: Charge Delocalization and Global Aromaticity in a Partially Fused 12-Porphyrin Nanoring

The xyz coordinates for the calculated geometries (B3LYP/6-31G*) of c-P12[b6f6]•(T6A)2, c-P12[b6f6]•(T6B)2 and c-P12[b6f6]•T6A•T6B (shown in Figure 3) and of c-P12[b6f6] (BLYP35/def2-SVP or 6-31+G*) in its neutral, 2+, 4+, 6+, 8+, 2–, 4– and 6– oxidation states.本数据集包含两类计算几何结构的XYZ坐标（XYZ coordinates）：其一为如图3所示的c-P12[b6f6]·(T6A)₂、c-P12[b6f6]·(T6B)₂与c-P12[b6f6]·T6A·T6B，其几何结构采用B3LYP/6-31G*方法计算得到；其二为不同氧化态下的c-P12[b6f6]，该物种涵盖中性、2+、4+、6+、8+、2–、4–及6–氧化态，其几何结构分别采用BLYP35/def2-SVP或6-31+G*方法计算得到。