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
|