Bromine
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Bond Length of Bromine from PM3 geometry optimization.
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The geometry optimizations for PM3, 3-21G, 6-21G, and DZV are
shown below. Bond angles are not shown due to the molecule being
180 degrees.
Image to the right depicts the geometry optimization for PM3 with
bond length. PM3 provided the closest bond length to the
theoretical. This was due to it being used for the optimization
parameters. That caused the calculated bond length to have an over
99% correlation with the theoretical value.
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Bond length of bromine with 3-21G geometry optimization.
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Geometry optimization from ab inito theory 3-21G. 3-21G
had to be done instead of 6-31G because it was not optimized for
bromine.
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Insert a caption for “bromine_6-31G” here. |
Geometry optimization from ab
inito theory 6-31G.
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Insert a caption for “bromine DZV_mo_HOMO” here. |
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text here. Long text will wrap around Jmol model “bromine
DZV_mo_HOMO”.
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DZV_mo_LUMO”.
Based on a template by A.
Herráez and J. Gutow
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