<html><head></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; ">
<!--[if gte mso 9]><xml>
<o:DocumentProperties>
<o:Revision>0</o:Revision>
<o:TotalTime>0</o:TotalTime>
<o:Pages>1</o:Pages>
<o:Words>83</o:Words>
<o:Characters>478</o:Characters>
<o:Company>rrrrr</o:Company>
<o:Lines>3</o:Lines>
<o:Paragraphs>1</o:Paragraphs>
<o:CharactersWithSpaces>560</o:CharactersWithSpaces>
<o:Version>14.0</o:Version>
</o:DocumentProperties>
<o:OfficeDocumentSettings>
<o:AllowPNG/>
</o:OfficeDocumentSettings>
</xml><![endif]-->
<!--[if gte mso 9]><xml>
<w:WordDocument>
<w:View>Normal</w:View>
<w:Zoom>0</w:Zoom>
<w:TrackMoves/>
<w:TrackFormatting/>
<w:PunctuationKerning/>
<w:ValidateAgainstSchemas/>
<w:SaveIfXMLInvalid>false</w:SaveIfXMLInvalid>
<w:IgnoreMixedContent>false</w:IgnoreMixedContent>
<w:AlwaysShowPlaceholderText>false</w:AlwaysShowPlaceholderText>
<w:DoNotPromoteQF/>
<w:LidThemeOther>IT</w:LidThemeOther>
<w:LidThemeAsian>JA</w:LidThemeAsian>
<w:LidThemeComplexScript>X-NONE</w:LidThemeComplexScript>
<w:Compatibility>
<w:BreakWrappedTables/>
<w:SnapToGridInCell/>
<w:WrapTextWithPunct/>
<w:UseAsianBreakRules/>
<w:DontGrowAutofit/>
<w:SplitPgBreakAndParaMark/>
<w:EnableOpenTypeKerning/>
<w:DontFlipMirrorIndents/>
<w:OverrideTableStyleHps/>
<w:UseFELayout/>
</w:Compatibility>
<m:mathPr>
<m:mathFont m:val="Cambria Math"/>
<m:brkBin m:val="before"/>
<m:brkBinSub m:val="--"/>
<m:smallFrac m:val="off"/>
<m:dispDef/>
<m:lMargin m:val="0"/>
<m:rMargin m:val="0"/>
<m:defJc m:val="centerGroup"/>
<m:wrapIndent m:val="1440"/>
<m:intLim m:val="subSup"/>
<m:naryLim m:val="undOvr"/>
</m:mathPr></w:WordDocument>
</xml><![endif]--><!--[if gte mso 9]><xml>
<w:LatentStyles DefLockedState="false" DefUnhideWhenUsed="true"
DefSemiHidden="true" DefQFormat="false" DefPriority="99"
LatentStyleCount="276">
<w:LsdException Locked="false" Priority="0" SemiHidden="false"
UnhideWhenUsed="false" QFormat="true" Name="Normal"/>
<w:LsdException Locked="false" Priority="9" SemiHidden="false"
UnhideWhenUsed="false" QFormat="true" Name="heading 1"/>
<w:LsdException Locked="false" Priority="9" QFormat="true" Name="heading 2"/>
<w:LsdException Locked="false" Priority="9" QFormat="true" Name="heading 3"/>
<w:LsdException Locked="false" Priority="9" QFormat="true" Name="heading 4"/>
<w:LsdException Locked="false" Priority="9" QFormat="true" Name="heading 5"/>
<w:LsdException Locked="false" Priority="9" QFormat="true" Name="heading 6"/>
<w:LsdException Locked="false" Priority="9" QFormat="true" Name="heading 7"/>
<w:LsdException Locked="false" Priority="9" QFormat="true" Name="heading 8"/>
<w:LsdException Locked="false" Priority="9" QFormat="true" Name="heading 9"/>
<w:LsdException Locked="false" Priority="39" Name="toc 1"/>
<w:LsdException Locked="false" Priority="39" Name="toc 2"/>
<w:LsdException Locked="false" Priority="39" Name="toc 3"/>
<w:LsdException Locked="false" Priority="39" Name="toc 4"/>
<w:LsdException Locked="false" Priority="39" Name="toc 5"/>
<w:LsdException Locked="false" Priority="39" Name="toc 6"/>
<w:LsdException Locked="false" Priority="39" Name="toc 7"/>
<w:LsdException Locked="false" Priority="39" Name="toc 8"/>
<w:LsdException Locked="false" Priority="39" Name="toc 9"/>
<w:LsdException Locked="false" Priority="35" QFormat="true" Name="caption"/>
<w:LsdException Locked="false" Priority="10" SemiHidden="false"
UnhideWhenUsed="false" QFormat="true" Name="Title"/>
<w:LsdException Locked="false" Priority="1" Name="Default Paragraph Font"/>
<w:LsdException Locked="false" Priority="11" SemiHidden="false"
UnhideWhenUsed="false" QFormat="true" Name="Subtitle"/>
<w:LsdException Locked="false" Priority="22" SemiHidden="false"
UnhideWhenUsed="false" QFormat="true" Name="Strong"/>
<w:LsdException Locked="false" Priority="20" SemiHidden="false"
UnhideWhenUsed="false" QFormat="true" Name="Emphasis"/>
<w:LsdException Locked="false" Priority="59" SemiHidden="false"
UnhideWhenUsed="false" Name="Table Grid"/>
<w:LsdException Locked="false" UnhideWhenUsed="false" Name="Placeholder Text"/>
<w:LsdException Locked="false" Priority="1" SemiHidden="false"
UnhideWhenUsed="false" QFormat="true" Name="No Spacing"/>
<w:LsdException Locked="false" Priority="60" SemiHidden="false"
UnhideWhenUsed="false" Name="Light Shading"/>
<w:LsdException Locked="false" Priority="61" SemiHidden="false"
UnhideWhenUsed="false" Name="Light List"/>
<w:LsdException Locked="false" Priority="62" SemiHidden="false"
UnhideWhenUsed="false" Name="Light Grid"/>
<w:LsdException Locked="false" Priority="63" SemiHidden="false"
UnhideWhenUsed="false" Name="Medium Shading 1"/>
<w:LsdException Locked="false" Priority="64" SemiHidden="false"
UnhideWhenUsed="false" Name="Medium Shading 2"/>
<w:LsdException Locked="false" Priority="65" SemiHidden="false"
UnhideWhenUsed="false" Name="Medium List 1"/>
<w:LsdException Locked="false" Priority="66" SemiHidden="false"
UnhideWhenUsed="false" Name="Medium List 2"/>
<w:LsdException Locked="false" Priority="67" SemiHidden="false"
UnhideWhenUsed="false" Name="Medium Grid 1"/>
<w:LsdException Locked="false" Priority="68" SemiHidden="false"
UnhideWhenUsed="false" Name="Medium Grid 2"/>
<w:LsdException Locked="false" Priority="69" SemiHidden="false"
UnhideWhenUsed="false" Name="Medium Grid 3"/>
<w:LsdException Locked="false" Priority="70" SemiHidden="false"
UnhideWhenUsed="false" Name="Dark List"/>
<w:LsdException Locked="false" Priority="71" SemiHidden="false"
UnhideWhenUsed="false" Name="Colorful Shading"/>
<w:LsdException Locked="false" Priority="72" SemiHidden="false"
UnhideWhenUsed="false" Name="Colorful List"/>
<w:LsdException Locked="false" Priority="73" SemiHidden="false"
UnhideWhenUsed="false" Name="Colorful Grid"/>
<w:LsdException Locked="false" Priority="60" SemiHidden="false"
UnhideWhenUsed="false" Name="Light Shading Accent 1"/>
<w:LsdException Locked="false" Priority="61" SemiHidden="false"
UnhideWhenUsed="false" Name="Light List Accent 1"/>
<w:LsdException Locked="false" Priority="62" SemiHidden="false"
UnhideWhenUsed="false" Name="Light Grid Accent 1"/>
<w:LsdException Locked="false" Priority="63" SemiHidden="false"
UnhideWhenUsed="false" Name="Medium Shading 1 Accent 1"/>
<w:LsdException Locked="false" Priority="64" SemiHidden="false"
UnhideWhenUsed="false" Name="Medium Shading 2 Accent 1"/>
<w:LsdException Locked="false" Priority="65" SemiHidden="false"
UnhideWhenUsed="false" Name="Medium List 1 Accent 1"/>
<w:LsdException Locked="false" UnhideWhenUsed="false" Name="Revision"/>
<w:LsdException Locked="false" Priority="34" SemiHidden="false"
UnhideWhenUsed="false" QFormat="true" Name="List Paragraph"/>
<w:LsdException Locked="false" Priority="29" SemiHidden="false"
UnhideWhenUsed="false" QFormat="true" Name="Quote"/>
<w:LsdException Locked="false" Priority="30" SemiHidden="false"
UnhideWhenUsed="false" QFormat="true" Name="Intense Quote"/>
<w:LsdException Locked="false" Priority="66" SemiHidden="false"
UnhideWhenUsed="false" Name="Medium List 2 Accent 1"/>
<w:LsdException Locked="false" Priority="67" SemiHidden="false"
UnhideWhenUsed="false" Name="Medium Grid 1 Accent 1"/>
<w:LsdException Locked="false" Priority="68" SemiHidden="false"
UnhideWhenUsed="false" Name="Medium Grid 2 Accent 1"/>
<w:LsdException Locked="false" Priority="69" SemiHidden="false"
UnhideWhenUsed="false" Name="Medium Grid 3 Accent 1"/>
<w:LsdException Locked="false" Priority="70" SemiHidden="false"
UnhideWhenUsed="false" Name="Dark List Accent 1"/>
<w:LsdException Locked="false" Priority="71" SemiHidden="false"
UnhideWhenUsed="false" Name="Colorful Shading Accent 1"/>
<w:LsdException Locked="false" Priority="72" SemiHidden="false"
UnhideWhenUsed="false" Name="Colorful List Accent 1"/>
<w:LsdException Locked="false" Priority="73" SemiHidden="false"
UnhideWhenUsed="false" Name="Colorful Grid Accent 1"/>
<w:LsdException Locked="false" Priority="60" SemiHidden="false"
UnhideWhenUsed="false" Name="Light Shading Accent 2"/>
<w:LsdException Locked="false" Priority="61" SemiHidden="false"
UnhideWhenUsed="false" Name="Light List Accent 2"/>
<w:LsdException Locked="false" Priority="62" SemiHidden="false"
UnhideWhenUsed="false" Name="Light Grid Accent 2"/>
<w:LsdException Locked="false" Priority="63" SemiHidden="false"
UnhideWhenUsed="false" Name="Medium Shading 1 Accent 2"/>
<w:LsdException Locked="false" Priority="64" SemiHidden="false"
UnhideWhenUsed="false" Name="Medium Shading 2 Accent 2"/>
<w:LsdException Locked="false" Priority="65" SemiHidden="false"
UnhideWhenUsed="false" Name="Medium List 1 Accent 2"/>
<w:LsdException Locked="false" Priority="66" SemiHidden="false"
UnhideWhenUsed="false" Name="Medium List 2 Accent 2"/>
<w:LsdException Locked="false" Priority="67" SemiHidden="false"
UnhideWhenUsed="false" Name="Medium Grid 1 Accent 2"/>
<w:LsdException Locked="false" Priority="68" SemiHidden="false"
UnhideWhenUsed="false" Name="Medium Grid 2 Accent 2"/>
<w:LsdException Locked="false" Priority="69" SemiHidden="false"
UnhideWhenUsed="false" Name="Medium Grid 3 Accent 2"/>
<w:LsdException Locked="false" Priority="70" SemiHidden="false"
UnhideWhenUsed="false" Name="Dark List Accent 2"/>
<w:LsdException Locked="false" Priority="71" SemiHidden="false"
UnhideWhenUsed="false" Name="Colorful Shading Accent 2"/>
<w:LsdException Locked="false" Priority="72" SemiHidden="false"
UnhideWhenUsed="false" Name="Colorful List Accent 2"/>
<w:LsdException Locked="false" Priority="73" SemiHidden="false"
UnhideWhenUsed="false" Name="Colorful Grid Accent 2"/>
<w:LsdException Locked="false" Priority="60" SemiHidden="false"
UnhideWhenUsed="false" Name="Light Shading Accent 3"/>
<w:LsdException Locked="false" Priority="61" SemiHidden="false"
UnhideWhenUsed="false" Name="Light List Accent 3"/>
<w:LsdException Locked="false" Priority="62" SemiHidden="false"
UnhideWhenUsed="false" Name="Light Grid Accent 3"/>
<w:LsdException Locked="false" Priority="63" SemiHidden="false"
UnhideWhenUsed="false" Name="Medium Shading 1 Accent 3"/>
<w:LsdException Locked="false" Priority="64" SemiHidden="false"
UnhideWhenUsed="false" Name="Medium Shading 2 Accent 3"/>
<w:LsdException Locked="false" Priority="65" SemiHidden="false"
UnhideWhenUsed="false" Name="Medium List 1 Accent 3"/>
<w:LsdException Locked="false" Priority="66" SemiHidden="false"
UnhideWhenUsed="false" Name="Medium List 2 Accent 3"/>
<w:LsdException Locked="false" Priority="67" SemiHidden="false"
UnhideWhenUsed="false" Name="Medium Grid 1 Accent 3"/>
<w:LsdException Locked="false" Priority="68" SemiHidden="false"
UnhideWhenUsed="false" Name="Medium Grid 2 Accent 3"/>
<w:LsdException Locked="false" Priority="69" SemiHidden="false"
UnhideWhenUsed="false" Name="Medium Grid 3 Accent 3"/>
<w:LsdException Locked="false" Priority="70" SemiHidden="false"
UnhideWhenUsed="false" Name="Dark List Accent 3"/>
<w:LsdException Locked="false" Priority="71" SemiHidden="false"
UnhideWhenUsed="false" Name="Colorful Shading Accent 3"/>
<w:LsdException Locked="false" Priority="72" SemiHidden="false"
UnhideWhenUsed="false" Name="Colorful List Accent 3"/>
<w:LsdException Locked="false" Priority="73" SemiHidden="false"
UnhideWhenUsed="false" Name="Colorful Grid Accent 3"/>
<w:LsdException Locked="false" Priority="60" SemiHidden="false"
UnhideWhenUsed="false" Name="Light Shading Accent 4"/>
<w:LsdException Locked="false" Priority="61" SemiHidden="false"
UnhideWhenUsed="false" Name="Light List Accent 4"/>
<w:LsdException Locked="false" Priority="62" SemiHidden="false"
UnhideWhenUsed="false" Name="Light Grid Accent 4"/>
<w:LsdException Locked="false" Priority="63" SemiHidden="false"
UnhideWhenUsed="false" Name="Medium Shading 1 Accent 4"/>
<w:LsdException Locked="false" Priority="64" SemiHidden="false"
UnhideWhenUsed="false" Name="Medium Shading 2 Accent 4"/>
<w:LsdException Locked="false" Priority="65" SemiHidden="false"
UnhideWhenUsed="false" Name="Medium List 1 Accent 4"/>
<w:LsdException Locked="false" Priority="66" SemiHidden="false"
UnhideWhenUsed="false" Name="Medium List 2 Accent 4"/>
<w:LsdException Locked="false" Priority="67" SemiHidden="false"
UnhideWhenUsed="false" Name="Medium Grid 1 Accent 4"/>
<w:LsdException Locked="false" Priority="68" SemiHidden="false"
UnhideWhenUsed="false" Name="Medium Grid 2 Accent 4"/>
<w:LsdException Locked="false" Priority="69" SemiHidden="false"
UnhideWhenUsed="false" Name="Medium Grid 3 Accent 4"/>
<w:LsdException Locked="false" Priority="70" SemiHidden="false"
UnhideWhenUsed="false" Name="Dark List Accent 4"/>
<w:LsdException Locked="false" Priority="71" SemiHidden="false"
UnhideWhenUsed="false" Name="Colorful Shading Accent 4"/>
<w:LsdException Locked="false" Priority="72" SemiHidden="false"
UnhideWhenUsed="false" Name="Colorful List Accent 4"/>
<w:LsdException Locked="false" Priority="73" SemiHidden="false"
UnhideWhenUsed="false" Name="Colorful Grid Accent 4"/>
<w:LsdException Locked="false" Priority="60" SemiHidden="false"
UnhideWhenUsed="false" Name="Light Shading Accent 5"/>
<w:LsdException Locked="false" Priority="61" SemiHidden="false"
UnhideWhenUsed="false" Name="Light List Accent 5"/>
<w:LsdException Locked="false" Priority="62" SemiHidden="false"
UnhideWhenUsed="false" Name="Light Grid Accent 5"/>
<w:LsdException Locked="false" Priority="63" SemiHidden="false"
UnhideWhenUsed="false" Name="Medium Shading 1 Accent 5"/>
<w:LsdException Locked="false" Priority="64" SemiHidden="false"
UnhideWhenUsed="false" Name="Medium Shading 2 Accent 5"/>
<w:LsdException Locked="false" Priority="65" SemiHidden="false"
UnhideWhenUsed="false" Name="Medium List 1 Accent 5"/>
<w:LsdException Locked="false" Priority="66" SemiHidden="false"
UnhideWhenUsed="false" Name="Medium List 2 Accent 5"/>
<w:LsdException Locked="false" Priority="67" SemiHidden="false"
UnhideWhenUsed="false" Name="Medium Grid 1 Accent 5"/>
<w:LsdException Locked="false" Priority="68" SemiHidden="false"
UnhideWhenUsed="false" Name="Medium Grid 2 Accent 5"/>
<w:LsdException Locked="false" Priority="69" SemiHidden="false"
UnhideWhenUsed="false" Name="Medium Grid 3 Accent 5"/>
<w:LsdException Locked="false" Priority="70" SemiHidden="false"
UnhideWhenUsed="false" Name="Dark List Accent 5"/>
<w:LsdException Locked="false" Priority="71" SemiHidden="false"
UnhideWhenUsed="false" Name="Colorful Shading Accent 5"/>
<w:LsdException Locked="false" Priority="72" SemiHidden="false"
UnhideWhenUsed="false" Name="Colorful List Accent 5"/>
<w:LsdException Locked="false" Priority="73" SemiHidden="false"
UnhideWhenUsed="false" Name="Colorful Grid Accent 5"/>
<w:LsdException Locked="false" Priority="60" SemiHidden="false"
UnhideWhenUsed="false" Name="Light Shading Accent 6"/>
<w:LsdException Locked="false" Priority="61" SemiHidden="false"
UnhideWhenUsed="false" Name="Light List Accent 6"/>
<w:LsdException Locked="false" Priority="62" SemiHidden="false"
UnhideWhenUsed="false" Name="Light Grid Accent 6"/>
<w:LsdException Locked="false" Priority="63" SemiHidden="false"
UnhideWhenUsed="false" Name="Medium Shading 1 Accent 6"/>
<w:LsdException Locked="false" Priority="64" SemiHidden="false"
UnhideWhenUsed="false" Name="Medium Shading 2 Accent 6"/>
<w:LsdException Locked="false" Priority="65" SemiHidden="false"
UnhideWhenUsed="false" Name="Medium List 1 Accent 6"/>
<w:LsdException Locked="false" Priority="66" SemiHidden="false"
UnhideWhenUsed="false" Name="Medium List 2 Accent 6"/>
<w:LsdException Locked="false" Priority="67" SemiHidden="false"
UnhideWhenUsed="false" Name="Medium Grid 1 Accent 6"/>
<w:LsdException Locked="false" Priority="68" SemiHidden="false"
UnhideWhenUsed="false" Name="Medium Grid 2 Accent 6"/>
<w:LsdException Locked="false" Priority="69" SemiHidden="false"
UnhideWhenUsed="false" Name="Medium Grid 3 Accent 6"/>
<w:LsdException Locked="false" Priority="70" SemiHidden="false"
UnhideWhenUsed="false" Name="Dark List Accent 6"/>
<w:LsdException Locked="false" Priority="71" SemiHidden="false"
UnhideWhenUsed="false" Name="Colorful Shading Accent 6"/>
<w:LsdException Locked="false" Priority="72" SemiHidden="false"
UnhideWhenUsed="false" Name="Colorful List Accent 6"/>
<w:LsdException Locked="false" Priority="73" SemiHidden="false"
UnhideWhenUsed="false" Name="Colorful Grid Accent 6"/>
<w:LsdException Locked="false" Priority="19" SemiHidden="false"
UnhideWhenUsed="false" QFormat="true" Name="Subtle Emphasis"/>
<w:LsdException Locked="false" Priority="21" SemiHidden="false"
UnhideWhenUsed="false" QFormat="true" Name="Intense Emphasis"/>
<w:LsdException Locked="false" Priority="31" SemiHidden="false"
UnhideWhenUsed="false" QFormat="true" Name="Subtle Reference"/>
<w:LsdException Locked="false" Priority="32" SemiHidden="false"
UnhideWhenUsed="false" QFormat="true" Name="Intense Reference"/>
<w:LsdException Locked="false" Priority="33" SemiHidden="false"
UnhideWhenUsed="false" QFormat="true" Name="Book Title"/>
<w:LsdException Locked="false" Priority="37" Name="Bibliography"/>
<w:LsdException Locked="false" Priority="39" QFormat="true" Name="TOC Heading"/>
</w:LatentStyles>
</xml><![endif]-->
<!--[if gte mso 10]>
<style>
/* Style Definitions */
table.MsoNormalTable
{mso-style-name:"Table Normal";
mso-tstyle-rowband-size:0;
mso-tstyle-colband-size:0;
mso-style-noshow:yes;
mso-style-priority:99;
mso-style-parent:"";
mso-padding-alt:0cm 5.4pt 0cm 5.4pt;
mso-para-margin:0cm;
mso-para-margin-bottom:.0001pt;
mso-pagination:widow-orphan;
font-size:12.0pt;
font-family:Cambria;
mso-ascii-font-family:Cambria;
mso-ascii-theme-font:minor-latin;
mso-hansi-font-family:Cambria;
mso-hansi-theme-font:minor-latin;}
table.MsoTableGrid
{mso-style-name:"Table Grid";
mso-tstyle-rowband-size:0;
mso-tstyle-colband-size:0;
mso-style-priority:59;
mso-style-unhide:no;
border:solid windowtext 1.0pt;
mso-border-alt:solid windowtext .5pt;
mso-padding-alt:0cm 5.4pt 0cm 5.4pt;
mso-border-insideh:.5pt solid windowtext;
mso-border-insidev:.5pt solid windowtext;
mso-para-margin:0cm;
mso-para-margin-bottom:.0001pt;
mso-pagination:widow-orphan;
font-size:12.0pt;
font-family:Cambria;
mso-ascii-font-family:Cambria;
mso-ascii-theme-font:minor-latin;
mso-hansi-font-family:Cambria;
mso-hansi-theme-font:minor-latin;}
</style>
<![endif]-->
<!--StartFragment--><p class="MsoNormal"><span lang="EN-GB" style="mso-ansi-language:EN-GB">Hello<o:p></o:p></span></p><p class="MsoNormal"><span lang="EN-GB" style="mso-ansi-language:EN-GB">I am
Raffaele Credendino, post-doc of Cavallo's group.<o:p></o:p></span></p><p class="MsoNormal"><span lang="EN-GB" style="mso-ansi-language:EN-GB"><o:p> </o:p></span></p><p class="MsoNormal"><span lang="EN-GB" style="mso-ansi-language:EN-GB">I need to
calculate NMR of periodic systems with CP2K. <o:p></o:p></span></p><p class="MsoNormal"><span lang="EN-GB" style="mso-ansi-language:EN-GB">I have made a
benchmark to understand the precision of this computational<span style="mso-spacerun:yes"> </span>technique respect to experimental one.<o:p></o:p></span></p><p class="MsoNormal"><span lang="EN-GB" style="mso-ansi-language:EN-GB"><o:p> </o:p></span></p><p class="MsoNormal"><span lang="EN-GB" style="mso-ansi-language:EN-GB">I found
that using Gaussian09 I can reproduce well experimental values.<o:p></o:p></span></p><p class="MsoNormal"><span lang="EN-GB" style="mso-ansi-language:EN-GB">I would
make the same with CP2K.<o:p></o:p></span></p><p class="MsoNormal"><span lang="EN-GB" style="mso-ansi-language:EN-GB">At moment I
can obtain these results (in Table 1 I reported only ethane system but the problem is present also in other alkene). </span></p><p class="MsoNormal"><span lang="EN-GB" style="mso-ansi-language:EN-GB">How can I improve them?<o:p></o:p></span></p><p class="MsoNormal"><span lang="EN-GB" style="mso-ansi-language:EN-GB">I attach
you also input file.<o:p></o:p></span></p><p class="MsoNormal"><span lang="EN-GB" style="mso-ansi-language:EN-GB"><o:p> </o:p></span></p><p class="MsoNormal"><span lang="EN-GB" style="mso-ansi-language:EN-GB"><o:p>Table 1</o:p></span></p>
<table class="MsoTableGrid" border="1" cellspacing="0" cellpadding="0" style="border-collapse: collapse; border-top-style: none; border-right-style: none; border-bottom-style: none; border-left-style: none; border-width: initial; border-color: initial; position: static; z-index: auto; ">
<tbody><tr style="mso-yfti-irow:0;mso-yfti-firstrow:yes">
<td width="83" valign="top" style="width:82.7pt;border:solid windowtext 1.0pt;
mso-border-alt:solid windowtext .5pt;padding:0cm 5.4pt 0cm 5.4pt"><p class="MsoNormal"><span lang="EN-GB" style="mso-ansi-language:EN-GB">C NMR<o:p></o:p></span></p>
</td>
<td width="82" valign="top" style="width:81.55pt;border:solid windowtext 1.0pt;
border-left:none;mso-border-left-alt:solid windowtext .5pt;mso-border-alt:
solid windowtext .5pt;padding:0cm 5.4pt 0cm 5.4pt"><p class="MsoNormal"><span lang="EN-GB" style="mso-ansi-language:EN-GB">Exp<o:p></o:p></span></p>
</td>
<td width="83" valign="top" style="width:83.3pt;border:solid windowtext 1.0pt;
border-left:none;mso-border-left-alt:solid windowtext .5pt;mso-border-alt:
solid windowtext .5pt;padding:0cm 5.4pt 0cm 5.4pt"><p class="MsoNormal"><span lang="EN-GB" style="mso-ansi-language:EN-GB">Gaussian
TZVP<o:p></o:p></span></p>
</td>
<td width="98" valign="top" style="width:97.9pt;border:solid windowtext 1.0pt;
border-left:none;mso-border-left-alt:solid windowtext .5pt;mso-border-alt:
solid windowtext .5pt;padding:0cm 5.4pt 0cm 5.4pt"><p class="MsoNormal"><span lang="EN-GB" style="mso-ansi-language:EN-GB">CP2K/TZVP/500<o:p></o:p></span></p>
</td>
</tr>
<tr style="mso-yfti-irow:1">
<td width="83" valign="top" style="width:82.7pt;border:solid windowtext 1.0pt;
border-top:none;mso-border-top-alt:solid windowtext .5pt;mso-border-alt:solid windowtext .5pt;
padding:0cm 5.4pt 0cm 5.4pt"><p class="MsoNormal"><span lang="EN-GB" style="mso-ansi-language:EN-GB">Ethane <o:p></o:p></span></p>
</td>
<td width="82" valign="top" style="width:81.55pt;border-top:none;border-left:
none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
mso-border-alt:solid windowtext .5pt;padding:0cm 5.4pt 0cm 5.4pt"><p class="MsoNormal"><span lang="EN-GB" style="mso-ansi-language:EN-GB">0.0<o:p></o:p></span></p>
</td>
<td width="83" valign="top" style="width:83.3pt;border-top:none;border-left:none;
border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
mso-border-alt:solid windowtext .5pt;padding:0cm 5.4pt 0cm 5.4pt"><p class="MsoNormal"><span lang="EN-GB" style="mso-ansi-language:EN-GB">0.0<o:p></o:p></span></p>
</td>
<td width="98" valign="top" style="width:97.9pt;border-top:none;border-left:none;
border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
mso-border-alt:solid windowtext .5pt;padding:0cm 5.4pt 0cm 5.4pt"><p class="MsoNormal"><span lang="EN-GB" style="mso-ansi-language:EN-GB">0.0<o:p></o:p></span></p>
</td>
</tr>
<tr style="mso-yfti-irow:2">
<td width="83" valign="top" style="width:82.7pt;border:solid windowtext 1.0pt;
border-top:none;mso-border-top-alt:solid windowtext .5pt;mso-border-alt:solid windowtext .5pt;
padding:0cm 5.4pt 0cm 5.4pt"><p class="MsoNormal"><span lang="EN-GB" style="mso-ansi-language:EN-GB">Ethene<o:p></o:p></span></p>
</td>
<td width="82" valign="top" style="width:81.55pt;border-top:none;border-left:
none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
mso-border-alt:solid windowtext .5pt;padding:0cm 5.4pt 0cm 5.4pt"><p class="MsoNormal"><span lang="EN-GB" style="mso-ansi-language:EN-GB">117.8<o:p></o:p></span></p>
</td>
<td width="83" valign="top" style="width:83.3pt;border-top:none;border-left:none;
border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
mso-border-alt:solid windowtext .5pt;padding:0cm 5.4pt 0cm 5.4pt"><p class="MsoNormal"><span lang="EN-GB" style="mso-ansi-language:EN-GB">120.0<o:p></o:p></span></p>
</td>
<td width="98" valign="top" style="width:97.9pt;border-top:none;border-left:none;
border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
mso-border-alt:solid windowtext .5pt;padding:0cm 5.4pt 0cm 5.4pt"><p class="MsoNormal"><span lang="EN-GB" style="mso-ansi-language:EN-GB">94.6<o:p></o:p></span></p>
</td>
</tr>
<tr style="mso-yfti-irow:3;mso-yfti-lastrow:yes">
<td width="83" valign="top" style="width:82.7pt;border:solid windowtext 1.0pt;
border-top:none;mso-border-top-alt:solid windowtext .5pt;mso-border-alt:solid windowtext .5pt;
padding:0cm 5.4pt 0cm 5.4pt"><p class="MsoNormal"><i style="mso-bidi-font-style:normal"><span lang="EN-GB" style="mso-ansi-language:EN-GB">Err %<o:p></o:p></span></i></p>
</td>
<td width="82" valign="top" style="width:81.55pt;border-top:none;border-left:
none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
mso-border-alt:solid windowtext .5pt;padding:0cm 5.4pt 0cm 5.4pt"><p class="MsoNormal"><i style="mso-bidi-font-style:normal"><span lang="EN-GB" style="mso-ansi-language:EN-GB"><o:p> </o:p></span></i></p>
</td>
<td width="83" valign="top" style="width:83.3pt;border-top:none;border-left:none;
border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
mso-border-alt:solid windowtext .5pt;padding:0cm 5.4pt 0cm 5.4pt"><p class="MsoNormal"><i style="mso-bidi-font-style:normal"><span lang="EN-GB" style="mso-ansi-language:EN-GB">1.8<o:p></o:p></span></i></p>
</td>
<td width="98" valign="top" style="width:97.9pt;border-top:none;border-left:none;
border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
mso-border-alt:solid windowtext .5pt;padding:0cm 5.4pt 0cm 5.4pt"><p class="MsoNormal"><i style="mso-bidi-font-style:normal"><span lang="EN-GB" style="mso-ansi-language:EN-GB">19.7<o:p></o:p></span></i></p>
</td>
</tr>
</tbody></table><p class="MsoNormal"><span lang="EN-GB" style="mso-ansi-language:EN-GB"><o:p> </o:p></span></p><p class="MsoNormal"><span lang="EN-GB" style="mso-ansi-language:EN-GB">Functional:
(PBEhPBE) REVPBE<o:p></o:p></span></p><p class="MsoNormal"><span lang="EN-GB" style="mso-ansi-language:EN-GB">CELL: 15.0
15.0 15.0<o:p></o:p></span></p><p class="MsoNormal"><span lang="EN-GB" style="mso-ansi-language:EN-GB"><o:p>Geometry: I optimized all structures with Gaussian09/PbehPbe/TZVP Verytiht/Ultrafine and I used those both for Gaussian and for CP2K NMR calculations.</o:p></span></p><div><br></div><div></div></body></html>