<![CDATA[Multiwfn forum / A simple comparison of several ab initio methods by NMR]]> http://sobereva.com/wfnbbs/viewtopic.php?id=9 Wed, 11 Oct 2017 11:51:43 +0000 FluxBB <![CDATA[Re: A simple comparison of several ab initio methods by NMR]]> http://sobereva.com/wfnbbs/viewtopic.php?pid=23#p23 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.

]]> Wed, 11 Oct 2017 11:51:43 +0000 http://sobereva.com/wfnbbs/viewtopic.php?pid=23#p23 <![CDATA[Re: A simple comparison of several ab initio methods by NMR]]> http://sobereva.com/wfnbbs/viewtopic.php?pid=22#p22 The conclusion is questionable, since no experimental data or exactly computed theoretical values are presented as reference data in the comparison.

]]> Wed, 11 Oct 2017 10:10:14 +0000 http://sobereva.com/wfnbbs/viewtopic.php?pid=22#p22 <![CDATA[A simple comparison of several ab initio methods by NMR]]> http://sobereva.com/wfnbbs/viewtopic.php?pid=21#p21 A_simple_comparison_of_several_ab_initio_methods_by_NMR_with_single_water_molecule.pdf

]]> Wed, 11 Oct 2017 02:45:59 +0000 http://sobereva.com/wfnbbs/viewtopic.php?pid=21#p21