Figure 1
0.05 0.10 0.15 0.20
1.17 1.18 1.19 1.20 1.21
R/Å
εε
Series 1
Series 2
Cl
Figure 2
0.42 0.44 0.46
1.17 1.18 1.19 1.20 1.21
R/Å
ρρ
/au
Series 1
Series 2
Cl
Figure 3
r
2= 0,987
r
2= 0,991
r
2= 0,987
r
2= 0,991
0.70 0.75 0.80 0.85
1.17 1.18 1.19 1.20 1.21
-H(rc)/au
Series 1
Series 2
Cl
Figure 4
-0.40 0.00 0.40 0.80 1.20-0.4 -0.2 0 0.2 0.4 0.6 0.8 1
-Q(X)/au
Q/au
O
C
C=O
Figure 5
r
2= 0,996
r
2= 0,989
111.60 111.80 112.00 112.20
-0.4 -0.2 0 0.2 0.4 0.6 0.8 1
-Q(X)/au
-Eat/au
Y=O
Y=NH
Figure 6
2
r
2= 0,997
265.0 267.0 269.0
-Vneo/au
Y=O
r
2= 0,9995
263.0 265.0
-0.2 0 0.2 0.4 0.6 0.8
[image:3.595.209.481.62.395.2]-Q(X)/au
Figure 7
0.00 20.00 40.00
1.00 1.20 1.40 1.60 1.80
R/Å
v(C)/au
X=H
X=Cl
Figure 8
0.2 0.4 0.6-1.2 -0.8 -0.4 0.0 0.4
Q(X)/au
s
Figure 9
1.36 1.38R/Å
Series I Y=O
Series I Y=NH
Series II Y=O
[image:3.595.211.486.65.776.2]1.28 1.3 1.32 1.34 1.36
-0.4 -0.2 0 0.2 0.4 0.6 0.8 1
-Q(X)/au
Series II Y=NH