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