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#1 2017-10-11 02:45:59

I_was_a_baby
Member
Registered: 2017-09-11
Posts: 29

A simple comparison of several ab initio methods by NMR

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#2 2017-10-11 10:10:14

sobereva
Tian Lu (Multiwfn developer)
From: Beijing
Registered: 2017-09-11
Posts: 1,593
Website

Re: A simple comparison of several ab initio methods by NMR

The conclusion is questionable, since no experimental data or exactly computed theoretical values are presented as reference data in the comparison.

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#3 2017-10-11 11:51:43

I_was_a_baby
Member
Registered: 2017-09-11
Posts: 29

Re: A simple comparison of several ab initio methods by NMR

sobereva wrote:

The conclusion is questionable, since no experimental data or exactly computed theoretical values are presented as reference data in the comparison.

A_simple_comparison_of_several_ab_initio_methods_on_NMR_of_single_water_molecule_modified.pdf

The incorrect conclusion has been deleted. And the new modified article has been uploaded.

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