System

BE (a.u.)

BE (kcal/mol)

Interacting distances (Å)

O₃@BB1

−0.011910

−7.474

N…O 2.217

H…O 2.062

NO@BB1

−0.006009

−3.771

O…H 2.253

O₃@BB2

−0.054780

−34.374

N…O 2.173

H…O 1.850

NO@BB2

−0.041028

−25.745

N…N 2.595

N…H 2.741

O…H 2.294

O₃@Linker1

−0.022849

−14.338

H…O 2.241

N…O 2.471

NO@Linker1

−0.007787

−4.886

O…H 2.118

N…H 2.843

O₃@Linker2

−0.018359

−11.520

N…O 2.787

H…O 2.508

NO@Linker2

−0.007498

−4.705

N…O 2.504