Molecule
|
Donor
|
Acceptor
|
E(2) (kcal/mol)a
|
E(j)-E(i) (a.u.)b
|
F(i, j)
(a.u.)c
|
La-MPBCP |
La-MPBCP |
La-MPBCP |
La-MPBCP |
La-MPBCP |
La-MPBCP |
CO2
|
nO
|
La |
19.02 |
0.85 |
0.114 |
H2
|
σH-H
|
La |
8.62 |
0.50 |
0.060 |
N2
|
nN
|
La |
19.86 |
0.71 |
0.107 |
CH4
|
σC-H
|
La |
5.69 |
0.59 |
0.053 |
[La-MPBCP]+3
|
[La-MPBCP]+3
|
[La-MPBCP]+3
|
[La-MPBCP]+3
|
[La-MPBCP]+3
|
[La-MPBCP]+3
|
CO2
|
nO
|
La |
36.65 |
0.86 |
0.158 |
H2
|
σH-H
|
La |
19.74 |
0.45 |
0.085 |
N2
|
nN
|
La |
46.24 |
0.72 |
0.164 |
CH4
|
σC-H
|
La |
9.34 |
0.61 |
0.068 |