Table 4: Properties of partial interactions within the adsorption complexes SO2/metal@COF-105.

BCP

SO2/Li@COF-105O7–C40.00280.00940.00040.0019−0.00150.7747
O7–Li0.02680.20600.01130.0402−0.02900.7198
O8–C100.00550.01870.00080.0038−0.00300.7796
Li–C10.01430.06440.00250.0136−0.01100.8130
Li–C70.01390.06370.00260.0134−0.01080.8083

SO2/Na@COF-105S–O10.01400.04240.00090.0097−0.00880.9093
O7–C110.00520.01480.00050.0032−0.00270.8374
O7–Na0.02050.13480.00630.0274−0.02100.7686
Na–C10.01060.04720.00180.0100−0.00820.8182
Na–C120.00950.04110.00160.0086−0.00700.8122

SO2/K@COF-105O7–O20.00620.02280.00090.0048−0.00390.8087
O7–K0.01570.07130.00230.0156−0.01330.8552
K–C90.00690.02670.00130.0054−0.00410.7635
K–C10.00700.02670.00120.0054−0.00420.7711

SO2/Sc@COF-105O8–C50.00810.03270.00140.0067−0.00530.7877
O7–Sc0.12260.2582-0.07500.1395−0.21451.5374
Sc–C110.02510.09350.00290.0204−0.01750.8563
Sc–C70.03770.11460.00020.0285−0.02830.9937
Sc–C10.03710.11460.00030.0284−0.02810.9900