. 2022 Jul 25;52(1):11–15. doi: 10.1039/d2dt01694j

Orbital interaction energies (ΔE_orb) of all species in kcal mol⁻¹, with the Au fragment prepared in the [Xe] 4f¹⁴5d¹⁰6sⁿ state with n = (0, 1, 2) corresponding to gold(i), gold(0) and gold(–i), respectively.

Species	s⁰d¹⁰	s¹d¹⁰	s²d¹⁰
1a (X = Al, L = P)	−166	−123	−273
1b (X = Al, L = C)	−173	−137	−294
2a (X = B, L = P)	−185	−151	−388
2b (X = B, L = C)	−196	−172	−370

Orbital interaction energies (ΔEorb) of all species in kcal mol−1, with the Au fragment prepared in the [Xe] 4f145d106sn state with n = (0, 1, 2) corresponding to gold(i), gold(0) and gold(–i), respectively.