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CMO-IMF Report

Molecule

B23- C2v

Geometry

B3LYP/6-311++G(d,p)

Chemical Shielding

PW91/TZ2P

molecule

Component

Out Iso In plane Aniso Vectors out

Plane

xy xz yz

Orbitals

All Pi Sigma

Size

Big Medium Small

Color Scale (ppm)

-15
+15
color scale
pi
Total π
sigma
Total σ
HOMO
58 π
HOMO
57 π
HOMO
56 σ
HOMO
55 σ
HOMO
54 π
HOMO
53 σ
HOMO
52 σ
HOMO
51 π
HOMO
50 σ
HOMO
49 π
HOMO
48 σ
47 σ
46 σ
45 σ
44 σ
43 π
42 σ
41 σ
40 σ
39 σ
38 π
37 σ
36 σ
35 σ
34 σ
33 σ
32 σ
31 σ
30 σ
29 σ
28 σ
27 σ
26 σ
25 σ
24 σ
core
Core