. 2025 Jun 9;16(27):12212–12226. doi: 10.1039/d5sc02936h

Table 2. Löwdin gross orbital populations for H₂CO₃, NaHCO₃, and Na₂CO₃.

Atom	Orbital	H₂CO₃	NaHCO₃	Na₂CO₃
C	2s	0.76	0.77	0.79
	2p	0.76	0.86	0.87
O	2s	1.56	1.60	1.62
	2p	1.62	1.65	170
H	1s	0.65	0.67	—
Na	2p	—	2.00	2.00
	3s	—	0.27	0.26

Table 2. Löwdin gross orbital populations for H2CO3, NaHCO3, and Na2CO3.