Multiwfn forum

saeed_E

Member

Registered: 2019-12-21

Posts: 237

Comparison two reactions...Seemingly, you have forgotten...

Dear Tian,

Many thanks for your so informative and nice comments, my nice friend.
If so, why in the ASM analysis, taking only TSs structures and perform a single analysis over TSs (instead of whole reaction coordinate) can lead to a completely wrong conclusion?
Sincerely,
Saeed
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You kindly replied:

Dear Saeed,

The two cases are not directly comparable, the situations are different.

Tian
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The below question still remains open:

Dear Tian,
Please excuse me but I did not get your mean. Could you please make your mean more evident? Indeed, please let me know what is the difference between comparison of two halogen-bonded (e.g. F-Cl...C=O)and hydrogen-bonded (H2O...HCl) complexes at their complete optimized geometry, and between two regioisomeric TSs in a cycloaddition reaction.

Sincerely,
Saeed

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,773

Website

Re: Comparison two reactions...Seemingly, you have forgotten...

I don't have enough time to explain it carefully, I am extremely busy and quite tired recently

saeed_E

Member

Registered: 2019-12-21

Posts: 237

Re: Comparison two reactions...Seemingly, you have forgotten...

Dear Tian,
OK; no problem, my nice friend.
Please excuse me and accept my highest and deepest apology.
Please get rest and care your health.

Please, if possible, let me know your informative explanations whenever you find spare time.

Sincerely,
Saeed