Calculated energies and bond distance of Au–B bond formation for the modelled AuC₇₁BH₂₂ species with a defect in the graphene fragment using the TPSS/qzvp modelling including the dispersion correction. The values for the reference AuC₇₁BH₂₂ are given.

System	Energy Au-adduct formation (kJ mol−1)				Geometry of coordination and bond distances (Å)
	Molecule, number of electrons, spin state				Geom.	Au–B		Geom.	Au–B	Geom.	Au–B	Geom.	Au–B
	Au(0)L− 533 doublet	Au(0)L22 532 triplet	Au(0)L 531 singlet	Au(i)L 530 doublet	Au(0)L− 533 doublet			Au(0)L 532 triplet		Au(0)L 531 singlet		Au(i)L 530 doublet
B30	−102	−95	−150	−529	Axial		2.292	Axial	2.277	Axial	2.192	Axial	2.188
B230-47	Au(0)L− 532 triplet	Au(0)L− 532 singlet	Au(0)L 531 doublet	Au(i)L 530 singlet	Au(0)L− 532 triplet			Au(0)L− 532 singlet		Au(0)L 531 singlet		Au(i)L 530 singlet
	−94	−150	−155	−527	Linear		2.290	Linear	2.204		2.194	Linear	2.188
B30–N70	Au(0)L− 534 triplet	Au(0)L− 534 singlet	Au(0)L 533 doublet	Au(i)L 530 singlet	Au(0)L− 534 triplet			Au(0)L− 534 singlet		Au(0)L 533 doublet		Au(i)L 530 singlet
	−89	−120	−82	−470	Skewed		2.295	Skewed	2.238	Skewed	2.283	Skewed	2.201
Vacancy 27	Au(0)L− 527 doublet	Au(0) 526 triplet	Au(0)L 526 singlet	Au(i)L 525 doublet	Au(0)L− 527 doublet			Au(0) 526 triplet		Au(0)L 526 singlet		Au(i)L 525 doublet
	−122	−142	−147	−534	Axiala		2.151	Axiala	2.22.1792	Au–C34– B–C 2.282	Axiala	Axiala	2.185

^aThe geometry corresponding to the trigonaly pyramidal Au-BC₃ fragment in a folded graphene moiety.