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CMO-IMF Report

Molecule

Sulflower C16S2(BH)6 C2v 1-2-3-4-5-6

Geometry

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

Chemical Shielding

PW91/TZ2P

molecule

Component

Out Iso In plane 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
82 π
81 π
80 π
79 σ
78 π
77 σ
76 σ
75 π
74 σ
73 σ
72 σ
71 σ
70 σ
69 σ
68 σ
67 σ
66 π
65 π
64 σ
63 σ
62 σ
61 π
60 π
59 σ
58 σ
57 σ
56 σ
55 σ
54 σ
53 π
52 σ
51 σ
50 σ
49 σ
48 σ
47 σ
46 σ
45 σ
44 σ
43 σ
42 σ
41 σ
40 σ
39 σ
38 σ
37 σ
36 σ
35 σ
34 σ
33 σ
core
Core