No. Complex ΔE(MP2) ΔE(BSSE)(MP2) Distance Value Angle Value
1 F2O2···F -23.27 -22.23 F···O 1.849 ∠F···O–O 167.7
2 F2O2···Cl -23.95 -22.78 Cl···O 2.196 ∠Cl···O–O 163.1
3 F2O2···Br -28.42 -26.14 Br···O 2.297 ∠Br···O–O 162.0
4 F2O2···CN -27.02 -25.52 C···O 1.815 ∠C···O–O 168.1
5 F2O2···NC -4.32 -3.82 N···O 2.654 ∠N···O–O 170.4
6 (CN)2O···NO3 -19.62 -18.36 O···O 2.600 ∠F···O–C 177.3
7 F2O···F -38.96 -37.74 F···O 1.742 ∠F···O–F 159.5
8 F2O···Cl -55.81 -54.10 Cl···O 1.961 ∠Cl···O–F 117.2
9 F2O···Br -57.97 -54.93 Br···O 2.082 ∠Br···O–F 117.1
10 F2O···NCO -33.28 -31.84 N···O 1.894 ∠N···O–F 153.8
11 F2O···NCO -6.66 -6.08 N···O 2.501 ∠N···O–F 162.7
12 F2O···SCN -42.49 -40.90 S···O 2.138 ∠S···O–F 161.1
13
F2O···NCS
-5.48
-4.89
N···O S···O 2.999 3.188 ∠N···O–F ∠S···O–F 161.0 152.2
14
F2O···Br3
-4.88
-3.65
Br···O Br···O 3.120 3.154 ∠Br···O–F ∠Br···O–F 154.6 151.5
15 NCFO···F -52.2 -50.86 F···O 1.797 ∠F···O–F 175.7
16 NCFO···Cl -50.26 -48.74 Cl···O 2.132 ∠Cl···O–F 170.1
17 NCFO···Br -54.42 -51.46 Br···O 2.241 ∠Br···O–F 168.9
18 Cl2O···F -25.64 -24.42 F···O 1.809 ∠F···O–Cl 149.9
19 Cl2O···Cl -39.29 -37.56 Cl···O 1.974 ∠Cl···O–Cl 120.0
20 Cl2O···Br -45.85 -42.57 Br···O 2.062 ∠Br···O–Cl 118.5
21 Cl2O···NCO -35.83 -33.97 N···O 1.801 ∠N···O–Cl 120.5
22 Cl2O···OCN -2.93 -2.30 O···O 2.653 ∠Br···O–Cl 166.1
23 Cl2O···SCN -36.06 -34.27 S···O 2.110 ∠S···O–Cl 149.6
24 Cl2O···NCS -13.23 -11.72 N···O 1.952 ∠N···O–Cl 148.9
25
Cl2O···Br3
-4.41
-2.80
Br···O Br···O 3.328 3.084 ∠Br···O–Cl ∠Br···O–Cl 137.2 159.5
26 Br2O···F -24.61 -22.93 F···O 1.771 ∠F···O–Br 124.0
27 Br2O···Cl -32.9 -30.77 Cl···O 2.002 ∠Cl···O–Br 121.2
28 Br2O···Br -40.37 -36.64 Br···O 2.075 ∠Br···O–Br 120.0
29 Br2O···SCN -94.61 -90.07 S···O 1.742 ∠S···O–Br 91.2
30 Br2O···NCS -94.61 -90.07 S···O 1.742 ∠S···O–Br 91.2
31 Br(NCS)O···Br -93.11 -89.54 Br···O 2.242 ∠Br···O–Br 156.8
32 Br2O···NCO -30.20 -27.50 N···O 1.829 ∠N···O–Cl 121.8
33
Br2O···OCN
-3.65
-2.36
O···O O···Br 2.597 2.987 ∠O···O–Br ∠Br···O–C 166.8 139.2
34
Br2O···Br3
-5.51
-3.03
Br···O Br···O 3.177 3.019 ∠Br···O–Br ∠Br···O–Br 141.0 155.9