. 2020 Jul 24;10(46):27805–27814. doi: 10.1039/d0ra03251d

Mulliken electron population of the total and each of the s, p and d orbitals before and after interactions.

	Total pop.	Orbital				Total pop.	Orbital
	Total pop.	s	p	d		Total pop.	s	p	d
Free SO₂					NO₂–Cr_Ga-GaNNS
S	15.558	5.838	8.872	0.848	N	6.72	3.637	2.942	0.14
O	8.22	3.836	4.346	0.04	O	8.346	3.839	4.461	0.047
Free NO₂					Cr	13.317	2.592	6.454	4.272
N	6.646	3.449	3.028	0.17	NO₂–Cr_N-GaNNS
O	8.176	3.851	4.272	0.055	N	6.759	3.684	2.951	0.124
SO₂–GaNNS					O	8.343	3.852	4.443	0.05
S	15.514	5.674	8.922	0.918	Cr	13.917	2.71	6.441	4.767
O	8.424	3.846	4.546	0.032	SO₂–Ti_Ga-GaNNS
NO₂–GaNNS					S	15.613	5.802	9.203	0.608
N	6.669	3.541	2.972	0.156	O	8.364	3.834	4.499	0.031
O	8.25	3.841	4.36	0.049	Ti	11.018	2.433	6.304	2.281
Ti_Ga-GaNNS					SO₂–Ti_N-GaNNS
Ti	11.244	2.658	6.202	2.384	S	15.651	5.82	9.29	0.542
Ti_N-GaNNS					O	8.384	3.832	4.522	0.03
Ti	11.465	2.612	6.347	2.505	Ti	11.322	2.51	6.383	2.43
Cr_Ga-GaNNS					SO₂–Cr_Ga-GaNNS
Cr	13.357	2.655	6.345	4.357	S	15.706	5.81	9.364	0.533
Cr_N-GaNNS					O	8.399	3.837	4.531	0.03
Cr	14.014	2.888	6.232	4.894	Cr	13.286	2.589	6.463	4.234
NO₂–Ti_Ga-GaNNS					SO₂–Cr_N-GaNNS
N	6.72	3.644	2.932	0.142	S	15.6	5.802	9.198	0.6
O	8.4	3.838	4.518	0.042	O	8.423	3.856	4.532	0.034
Ti	11.048	2.45	6.3	2.3	Cr	13.842	2.714	6.462	4.667
NO₂–Ti_N-GaNNS
N	6.734	3.666	2.934	0.134
O	8.382	3.86	4.478	0.046
Ti	11.386	2.516	6.44	2.43