|
BCP/RCP |
ρ(r) |
\(\nabla^{2}(r)\) |
V(r) |
G(r) |
H(r) |
‒G(r)/V(r) |
ε |
S2N2 |
S‒N |
0.2241 |
-0.3568 |
-0.4133 |
0.1621 |
-0.2513 |
0.3922 |
0.4712 |
|
S2N2a
|
0.0906 |
0.3044 |
-0.1190 |
0.0976 |
-0.0215 |
0.8202 |
-1.4832 |
1Mo |
Mo‒N1 |
0.1058 |
0.1683 |
-0.1315 |
0.0868 |
-0.0447 |
0.6601 |
0.0275 |
|
S1‒N1 |
0.2202 |
-0.3377 |
-0.4086 |
0.1621 |
-0.2465 |
0.3967 |
0.5130 |
|
S1‒N2 |
0.2156 |
-0.3453 |
-0.3767 |
0.1452 |
-0.2315 |
0.3855 |
0.4582 |
|
N1‒S2 |
0.2222 |
-0.3258 |
-0.4204 |
0.1695 |
-0.2509 |
0.4032 |
0.4873 |
|
N2‒S2 |
0.2263 |
-0.3284 |
-0.4334 |
0.1757 |
-0.2578 |
0.4054 |
0.4623 |
|
S1‒Cl3 |
0.0222 |
0.0603 |
-0.0138 |
0.0144 |
0.0007 |
1.0435 |
0.0624 |
|
S2N2a
|
0.0863 |
0.3182 |
-0.1158 |
0.0977 |
-0.0182 |
0.8437 |
-1.5122 |
|
MoNSCla
|
0.0185 |
0.0726 |
-0.0143 |
0.0162 |
0.0019 |
1.1329 |
-2.8828 |
2Mo
|
Mo1‒N1/
Mo2‒N2
|
0.0985
|
0.1314
|
-0.1177
|
0.0753
|
-0.0424
|
0.6398
|
0.0318
|
|
S1‒N1/
S2‒N2
|
0.2217
|
-0.3121
|
-0.4236
|
0.1727
|
-0.2508
|
0.4077
|
0.5003
|
|
N1‒S2/
N2‒S1
|
0.2163
|
-0.3180
|
-0.3978
|
0.1591
|
-0.2386
|
0.3999
|
0.4829
|
|
S1‒Cl3/
S2‒Cl5
|
0.0175
|
0.0517
|
-0.0106
|
0.0118
|
0.0012
|
1.1132
|
0.1597
|
|
S2N2a
|
0.0848 |
0.3264 |
-0.1149 |
0.0983 |
-0.1667 |
0.8555 |
-1.5612 |
|
MoNSCla
|
0.0156 |
0.0603 |
-0.0115 |
0.0133 |
0.0017 |
1.1565 |
-2.5578 |