Data for: "Revealing the Effect of sp³ Carbons on Electronic and Optical Properties of Graphene Quantum Dots Using Density Functional Theory"

Coordinates of structures and optical absorption calculations results (Gaussian .log format).

The structures are based on the C54H18 graphene quantum dot and contain 1, 2 or 6 sp3 carbon atoms in various arrangements.

For 2sp3 and 6sp3 arrangements, all singlet structures are included, and triplet structures in cases where the triplets are more stable than the singlets.