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CMO-IMF Report

Molecule

Sulflower C16S6(BH)2 D2h 1-5

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
102 π
101 π
100 π
99 π
98 π
97 π
96 π
95 π
94 π
93 σ
92 σ
91 σ
90 σ
89 σ
88 σ
87 π
86 σ
85 σ
84 σ
83 π
82 σ
81 σ
80 π
79 σ
78 σ
77 σ
76 π
75 σ
74 π
73 σ
72 σ
71 σ
70 σ
69 σ
68 σ
67 σ
66 σ
65 σ
64 σ
63 σ
62 σ
61 σ
60 σ
59 σ
58 σ
57 σ
56 σ
55 σ
54 σ
53 σ
52 σ
51 σ
50 σ
49 σ
core
Core