Table 1. Linear correlation coefficients for calculated N K-edge XAS.

Dataset	TDDFT slope	TDDFT intercept (eV)	TDDFT |ΔE| (eV)	DFT/ROCIS slope	DFT/ROCIS intercept (eV)	DFT/ROCIS |ΔE| (eV)
Global	0.752 ± 0.042	108 ± 16	0.55 ± 0.05	0.720 ± 0.033	120 ± 13	0.46 ± 0.04
NH3	0.674 ± 0.070	138 ± 27	0.42 ± 0.08	0.532 ± 0.052	194 ± 20	0.34 ± 0.07
En	0.776 ± 0.091	99 ± 35	0.57 ± 0.08	0.768 ± 0.058	102 ± 23	0.36 ± 0.05
Bpy	0.829 ± 0.047	78 ± 18	0.27 ± 0.05	0.741 ± 0.033	112 ± 13	0.28 ± 0.03
N3–	0.786 ± 0.048	94 ± 19	0.27 ± 0.09	0.965 ± 0.048	25 ± 19	0.26 ± 0.05