. 2024 Feb 19;15(8):2202–2208. doi: 10.1021/acs.jpclett.3c03621

Table 1. Canonically Averaged Energy Gaps and Absolute Nonadiabatic Couplings (NAC) between Pairs of States Involved in the Active Space for the Spin-Down Channel in Co-GCN^a.

orbitals	energy (eV)	scaled energy (eV)	NAC (meV)	scaled NAC (meV)
VBM–d1	0.09	0.11	42.08	34.93
d1–d2	0.42	0.76	24.31	13.37
d2–d3	0.69	0.60	14.44	16.61
d3–CBM	0.86	1.00	8.41	7.23
VBM–CBM	2.08	2.48	2.10	1.66

The energy gaps and NAC are obtained using the PBE+U functional and are also scaled based on the HSE bandgap, as explained in the text.

Table 1. Canonically Averaged Energy Gaps and Absolute Nonadiabatic Couplings (NAC) between Pairs of States Involved in the Active Space for the Spin-Down Channel in Co-GCNa.