No. |
Complex |
Eeles |
Erep |
Eind |
Edisp |
Eint(SAPT) |
ΔE(BSSE)(MP2) |
1 |
F2O2···F–
|
-38.58 |
71.86 |
-50.17 |
-8.06 |
-24.94 |
-22.23 |
2 |
F2O2···Cl–
|
-36.27 |
73.85 |
-48.62 |
-10.81 |
-21.86 |
-22.78 |
3 |
F2O2···Br–
|
-37.19 |
76.26 |
-51.69 |
-11.45 |
-24.06 |
-26.14 |
4 |
F2O2···NC–
|
-5.10 |
7.39 |
-4.19 |
-2.78 |
-4.68 |
-3.82 |
5 |
(CN)2O···NO3–
|
-25.02 |
21.89 |
-9.61 |
-7.69 |
-20.43 |
-18.36 |
6 |
F2O···F–
|
-60.67 |
100.45 |
-71.49 |
-9.87 |
-41.58 |
-37.74 |
7 |
F2O···Cl–
|
-72.21 |
146.91 |
-109.29 |
-17.09 |
-51.69 |
-54.1 |
8 |
F2O···Br–
|
-68.20 |
138.39 |
-103.18 |
-16.86 |
-49.85 |
-54.93 |
9 |
F2O···NCO–
|
-51.21 |
95.91 |
-62.44 |
-13.72 |
-31.46 |
-31.84 |
10 |
F2O···NCO–
|
-10.08 |
13.32 |
-5.71 |
-3.74 |
-6.21 |
-6.08 |
11 |
F2O···SCN–
|
-53.73 |
104.24 |
-58.67 |
-15.21 |
-53.73 |
-40.90 |
12 |
F2O···NCS–
|
-5.58 |
6.89 |
-2.45 |
-3.73 |
-4.86 |
-4.89 |
13 |
Cl2O···OCN–
|
-1.34 |
7.56 |
-4.11 |
-3.78 |
-1.68 |
-2.30 |
14 |
NCFO···F–
|
-69.84 |
95.26 |
-71.42 |
-10.54 |
-56.54 |
-50.86 |
15 |
NCFO···Cl–
|
-61.05 |
97.84 |
-73.93 |
-13.81 |
-50.95 |
-48.74 |
16 |
NCFO···Br–
|
-59.64 |
98.03 |
-76.27 |
-14.26 |
-52.14 |
-51.46 |