VBTutorial4

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BLW method & HuLiS program

To the Tutors

Sason remarks and prospective 2 hours talk +

Philippe's remark on the initially proposed tutorial. are included in bold.

Qualitative

• ?...

Computational

Proposal from Yirong

• 1) benzene and formamide - focus is on the structural and energetic impact from conjugation, and how to correlate the results with experimental evidences;
• 2) butadiene - focus is on the conjugation in the planar structure and the hyperconjugation in the staggered structure, and their impact on the rotational barrier;
• 3) acid-base and H-bonding systems: BLW energy decomposition analyses.
• 4) visualize the results. I have been using GaussView and ChemDraw, but other graphical software should be fine with me as well.
• 5) Questions from any participant can be discussed and tested on site.

Exercices

Exercice 1 (title)

Subject

Here is a image example

Image example: Allyl Cation MO's

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 a line that starts with a blanck character make a sort of box 

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To do

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Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text Text text

Access to files :

allyl.bfi, .xmi and orb

butadiene.xmi

Exercice 4 (BH3... NH3) electronics

all inp