diff --git a/content/dataset.html b/content/dataset.html
index 3152a688..498954c8 100644
--- a/content/dataset.html
+++ b/content/dataset.html
@@ -23,6 +23,7 @@ draft: false
 <script src="/js/numberRangeChange.js"></script>
 <script src="/js/DebugMode.js"></script>
 <script src="/js/numberUtils.js"></script>
+<script src="/js/PubliDB.js"></script>
 <script>
   function adjustSticky() {
     const height = $("nav").height()
@@ -79,7 +80,7 @@ draft: false
       }
       $("<li/>").text(txt).appendTo(extl)
       var cbli = $("<li/>")
-      if(!DebugMode.Enabled && value==(1 << 31)){
+      if (!DebugMode.Enabled && value == (1 << 31)) {
         cbli.hide()
       }
       $("<input/>", { type: "checkbox", id: "cb_" + name, name: name, value: Number(value) }).change(nestedCheckbox_change).appendTo(cbli);
@@ -96,7 +97,7 @@ draft: false
   async function loadFiles() {
     processingIndicator.isActive = true
     var chks = []
-    var data= await loadAllData()
+    var data = await loadAllData()
     window.defaultDats = []
     for (const sub of Object.values(data)) {
       for (const doi of uniq(sub.map(d => (d.DOI == null ? "" : d.DOI.string)))) {
@@ -120,23 +121,23 @@ draft: false
 
       window.defaultDats = window.defaultDats.concat(sub)
     }
-    await doiCache.addRange(Array.from(new Set(window.defaultDats.filter(d=>d.DOI!==null).map(d=>d.DOI.string))))
-    window.defaultDats = window.defaultDats.sort((datfa,datfb)=>{
-      const DOIa=datfa.DOI
-      const DOIb=datfb.DOI
+    await doiCache.addRange(Array.from(new Set(window.defaultDats.filter(d => d.DOI !== null).map(d => d.DOI.string))))
+    window.defaultDats = window.defaultDats.sort((datfa, datfb) => {
+      const DOIa = datfa.DOI
+      const DOIb = datfb.DOI
       if (DOIa == null && DOIb == null) {
         return 0
       }
-      else if (DOIa == null){
+      else if (DOIa == null) {
         return 1
       }
-      else if (DOIb == null){
+      else if (DOIb == null) {
         return -1
       }
       else {
         const puba = doiCache.get(DOIa.string).format('data', { format: 'object' })[0]
         const pubb = doiCache.get(DOIb.string).format('data', { format: 'object' })[0]
-        return pubUtils.getIssuedDate(puba) - pubUtils.getIssuedDate(pubb)   
+        return pubUtils.getIssuedDate(puba) - pubUtils.getIssuedDate(pubb)
       }
     })
     processingIndicator.isActive = false
@@ -194,35 +195,63 @@ draft: false
       selectSelectAll(afters.first())
     }
   }
+  function getAllVals(select) {
+    var baseval = $(select).val()
+    switch (select.name) {
+      case "DOI":
+        vals=baseval.reduce((accumulator,currentValue)=>accumulator.concat(JSON.parse(currentValue)),[])
+        return vals
+        break;
+      default:
+        return baseval
+    }
+  }
   async function reloadSelect(name) {
     clearSelect(name)
     var selects = getAllSelectBefore(name, true)
     var currentselect = selects.last()
     selects = selects.slice(0, selects.length - 1)
-    const vals = uniq(window.dats.filter(d => {
-      return Array.from(selects).every((el) => {
-        return $(el).val().includes(getSelectValue(d, el.name))
+    var AllValsCache = new Map()
+    selects.each(function() {
+      AllValsCache.set(this.name,getAllVals(this))
+    })
+    var AAllValsCache = Array.from(AllValsCache)
+    var vals = uniq(window.dats.filter(d => {
+      return AAllValsCache.every(([k,v]) => {
+        return v.indexOf(getSelectValue(d, k)) !== -1
       })
     }).map((d) => getSelectValue(d, name)))
-    const sets = await (async () => {
+    const publis = await (async () => {
       if (name === "DOI") {
-        const publis = await getPublis()
-        var sets = publis.sets
-        sets.set("","Unknow set")
-        return sets
+        const publis = await publiDB.loadAsync()
+        return publis
       }
       else {
         return undefined
       }
     })()
-    textSelctor=function(value){
+    if (name === "DOI") {
+      let newvals = []
+      for (const val of vals) {
+        for (const set of publis.sets.values()) {
+          if (set.includes(val)) {
+            if (!newvals.some(v=>JSON.stringify(v)===JSON.stringify(set))) {
+              newvals.push(set)
+            }
+          }
+        }
+      }
+      vals = newvals
+    }
+    textSelctor = function (value) {
       switch (name) {
         case "DOI":
-            return sets.has(value) ? sets.get(value) : value.toString()
+          setname = publis.findNameFromSet(value, true)
+          return setname === null ? value.toString() : setname
           break;
         case "molecule":
-          const mhchemCE=/^\\ce\{(.*)\}$/
-          const m=value.match(mhchemCE)
+          const mhchemCE = /^\\ce\{(.*)\}$/
+          const m = value.match(mhchemCE)
           if (m) {
             return m[1]
           } else {
@@ -233,15 +262,23 @@ draft: false
           return value.toString()
       }
     }
+    valueSelector = function (value) {
+      if (typeof value === 'object') {
+        return JSON.stringify(value)
+      }
+      else {
+        return value
+      }
+    }
     for (const val of vals) {
       if (val !== null) {
         $("<option/>", {
-          value: val
+          value: valueSelector(val)
         }).text(textSelctor(val)).appendTo(currentselect)
       }
-    }
-    if (name==="molecule") {
-      await MathJax.typesetPromise()
+      if (name === "molecule") {
+        await MathJax.typesetPromise()
+      }
     }
   }
   function getSelectValue(data, name) {
@@ -371,7 +408,7 @@ draft: false
     window.filtData = window.dats
     getAllSelect().each(function () {
       const prop = $(this).attr("name")
-      const values = $(this).val()
+      const values = getAllVals(this)
       window.filtData = window.filtData.filter((d) => {
         if (typeof values == "undefined" || values == null) {
           return false
@@ -381,7 +418,7 @@ draft: false
       })
     })
     window.T1ref = new Map()
-    var dois = new Set(window.filtData.map((d) =>d.DOI===null ? "" : d.DOI.string))
+    var dois = new Set(window.filtData.map((d) => d.DOI === null ? "" : d.DOI.string))
     var mols = new Set(window.filtData.map((d) => d.molecule))
     await window.doiCache.addRange(dois)
     for (const doi of dois) {
@@ -427,8 +464,9 @@ draft: false
     var data = $("#data")
     $(data).empty();
     if (window.filtData.length > 0) {
-      var sets = (await getPublis()).sets
-      sets.set("","Unknow set")
+      var publis = await publiDB.loadAsync()
+      var PreviousSetName = undefined
+      var CurrentsetName = undefined
       for (const doi of doiCache.keys()) {
         paperdata = window.filtData.filter((d) => {
           return (d.DOI === null ? "" : d.DOI.string) == doi
@@ -454,7 +492,14 @@ draft: false
           }
         })
         var div = $('<div/>').appendTo(data)
-        $("<h1/>").text(sets.get(doi)).appendTo(div)
+        CurrentsetName = publis.findSetNameFromDOI(doi, true)
+        if (PreviousSetName !== CurrentsetName) {
+          $("<h1/>").text(CurrentsetName).appendTo(div)
+        }
+        if (doi!=="") {
+          const doiDat = doiCache.get(doi).format('data', { format: 'object' })[0]
+          $("<h2/>").append($("<a>",{href:doiDat.URL,target:"_blank"}).text(doiDat.title)).appendTo(div)          
+        }
         var table = $("<table/>").addClass("datatable").appendTo(div)
         var head = $("<tr/>")
         $("<thead/>").addClass("sticky").append(head).appendTo(table)
@@ -495,7 +540,7 @@ draft: false
         }
         for (const [molecule, moldat] of datadic.entries()) {
           var printmol = true;
-          const mhchemCE=/^\\ce\{.*\}$/
+          const mhchemCE = /^\\ce\{.*\}$/
           for (const [jsonex, exdat] of moldat.entries()) {
             const ex = JSON.parse(jsonex)
             Reflect.setPrototypeOf(ex[0], state.prototype)
@@ -511,7 +556,7 @@ draft: false
             if (ex[3].Value == VertExcitationKinds.Fluorescence.Value) {
               Vertkindtext = String.raw`[\mathrm{F}]`
             }
-            desctex=""
+            desctex = ""
             if (ex[2].description.string) {
               desctex = "(" + ex[2].description.string + ")"
             }
@@ -539,6 +584,7 @@ draft: false
             tbody.append(tr)
           }
         }
+        PreviousSetName = CurrentsetName
       }
       await MathJax.typesetPromise()
     }
@@ -562,7 +608,9 @@ draft: false
   }
   async function submitdat() {
     if (!DebugMode.Enabled) {
- window.onbeforeunload = () => { return ''; }           
+      window.onbeforeunload = () => { return ''; }
+      window.onbeforeunload = () => { return ''; }
+      window.onbeforeunload = () => { return ''; }
     }
     await reloadContent();
   }
@@ -577,113 +625,115 @@ draft: false
   </p>
 </noscript>
 <p>
-  On this page you can compare multiple dataset and have some statistics to evaluate method accuracy (All fields marked with a red asterisk (<span style="color: red;">*</span>) are mandatory).
+  On this page you can compare multiple dataset and have some statistics to evaluate method accuracy (All fields marked
+  with a red asterisk (<span style="color: red;">*</span>) are mandatory).
 </p>
 <form id="form_dat" action="javascript:submitdat()" method="post">
   <fieldset class="main">
-  <fieldset>
-    <legend>Import custom files</legend>
-    <p>
-      Import custom files to compare it's data to the reference datasets.
-    </p>
-    <div>
-      <label for="absFiles_input">Import custom absorption data files</label>
-      <input type="file" multiple onchange="reloadCustomFiles()" id="absFiles_input" name="file_abs"></input>
-    </div>
-    <div>
-      <label for="fluoFiles_input">import custom fluorescence data files</label>
-      <input type="file" multiple onchange="reloadCustomFiles()" id="fluoFiles_input" name="file_fluo"></input>
-    </div>
-  </fieldset>
-  <fieldset class="table">
-    <legend>Data selection</legend>
-    <p>Choose each parameter (of course you can select multiple values for each) you can use the <button
-        disabled>Select all</button> button to select all items <span hidden
+    <fieldset>
+      <legend>Import custom files</legend>
+      <p>
+        Import custom files to compare it's data to the reference datasets.
+      </p>
+      <div>
+        <label for="absFiles_input">Import custom absorption data files</label>
+        <input type="file" multiple onchange="reloadCustomFiles()" id="absFiles_input" name="file_abs"></input>
+      </div>
+      <div>
+        <label for="fluoFiles_input">import custom fluorescence data files</label>
+        <input type="file" multiple onchange="reloadCustomFiles()" id="fluoFiles_input" name="file_fluo"></input>
+      </div>
+    </fieldset>
+    <fieldset class="table">
+      <legend>Data selection</legend>
+      <p>Choose each parameter (of course you can select multiple values for each) you can use the <button
+          disabled>Select all</button> button to select all items <span hidden
           data-needbrowser='{"Engine":["WebKit","Blink"],"Platform":["desktop"]}'>or use the <kbd
             data-needbrowser='{"OS":["MacOS"]}'>⌘</kbd><kbd
             data-neednotbrowser='{"OS":["MacOS"]}'>Ctrl</kbd>+<kbd>A</kbd> shortcut key</span>
-    </p>
-    <div style="display: inline-block;">
-      <label for="DOI_select" class="required">Sets</label>
-      <button class="SelectAll"  type="button" onclick="selectSelectAll_click(event)">Select all</button>
-      <select multiple id="DOI_select" required name="DOI" onchange="reloadNextSelect(event)"></select>
-    </div>
-    <div style="display:inline-block">
-      <label for="mol_select" class="required">Molecules</label>
-      <button class="SelectAll" type="button" onclick="selectSelectAll_click(event)">Select all</button>
-      <select multiple id="mol_select" required name="molecule" onchange="reloadNextSelect(event)"></select>
-    </div>
-    <br />
-    <div style="display: inline-block;">
-      <label for="method_select" class="required">Methods</label>
-      <button class="SelectAll" type="button" onclick="selectSelectAll_click(event)">Select all</button>
-      <select multiple id="method_select" required name="method" onchange="reloadNextSelect(event)"></select>
-    </div>
-    <div style="display: inline-block;">
-      <label for="basis_select" class="required">Basis sets</label>
-      <button class="SelectAll" type="button" onclick="selectSelectAll_click(event)">Select all</button>
-      <select multiple id="basis_select" required name="basis" onchange="reloadNextSelect(event)"></select>
-    </div>
-  </fieldset>
-  <fieldset>
-    <legend class="required"
-    >Vertical excitation kind</legend>
-    <p>Choose what kind of vertical excitations you want</p>
-    <ul class="nestedCbList" style="padding-left: 0em;">
-      <li>
-        <input type="checkbox" data-onerequired="true" checked onchange="nestedCheckbox_change(event)" id="cb_fileType_All"></input>
-        <label for="cb_fileType_All"> All</label>
-      </li>
-      <ul class="nestedCbList" id="cb_exVertKindList">
+      </p>
+      <div style="display: inline-block;">
+        <label for="DOI_select" class="required">Sets</label>
+        <button class="SelectAll" type="button" onclick="selectSelectAll_click(event)">Select all</button>
+        <select multiple id="DOI_select" required name="DOI" onchange="reloadNextSelect(event)"></select>
+      </div>
+      <div style="display:inline-block">
+        <label for="mol_select" class="required">Molecules</label>
+        <button class="SelectAll" type="button" onclick="selectSelectAll_click(event)">Select all</button>
+        <select multiple id="mol_select" required name="molecule" onchange="reloadNextSelect(event)"></select>
+      </div>
+      <br />
+      <div style="display: inline-block;">
+        <label for="method_select" class="required">Methods</label>
+        <button class="SelectAll" type="button" onclick="selectSelectAll_click(event)">Select all</button>
+        <select multiple id="method_select" required name="method" onchange="reloadNextSelect(event)"></select>
+      </div>
+      <div style="display: inline-block;">
+        <label for="basis_select" class="required">Basis sets</label>
+        <button class="SelectAll" type="button" onclick="selectSelectAll_click(event)">Select all</button>
+        <select multiple id="basis_select" required name="basis" onchange="reloadNextSelect(event)"></select>
+      </div>
+    </fieldset>
+    <fieldset>
+      <legend class="required">Vertical excitation kind</legend>
+      <p>Choose what kind of vertical excitations you want</p>
+      <ul class="nestedCbList" style="padding-left: 0em;">
         <li>
-          <input type="checkbox" onchange="nestedCheckbox_change(event)" id="cb_abs" value="1" name="datatype">
-          <label for="cb_abs">Absorption</label>
+          <input type="checkbox" data-onerequired="true" checked onchange="nestedCheckbox_change(event)"
+            id="cb_fileType_All"></input>
+          <label for="cb_fileType_All"> All</label>
         </li>
+        <ul class="nestedCbList" id="cb_exVertKindList">
+          <li>
+            <input type="checkbox" onchange="nestedCheckbox_change(event)" id="cb_abs" value="1" name="datatype">
+            <label for="cb_abs">Absorption</label>
+          </li>
+          <li>
+            <input type="checkbox" onchange="nestedCheckbox_change(event)" id="cb_fluo" value="2" name="datatype">
+            <label for="fluo">Fluorescence</label>
+          </li>
+        </ul>
+      </ul>
+    </fieldset>
+    <fieldset id="excitationFilter">
+      <legend class="required">Filters</legend>
+      <p>Choose other excitation parameters you want</p>
+      <ul class="nestedCbList" style="padding-left: 0em;">
         <li>
-          <input type="checkbox" onchange="nestedCheckbox_change(event)" id="cb_fluo" value="2" name="datatype">
-          <label for="fluo">Fluorescence</label>
+          <input type="checkbox" data-onerequired="true" onchange="nestedCheckbox_change(event)"
+            id="cb_exType_All"></input>
+          <label for="cb_exType_All"> All</label>
         </li>
-      </ul>
-    </ul>
+        <ul id="cb_exTypeList" class="nestedCbList">
+        </ul>
+        <p>Choose if you want to include unsafe values in statistics</p>
+        <li id="li_cb_unsafe">
+          <input type="checkbox" id="cb_unsafe" name="unsafe">
+          <label for="cb_unsafe">Unsafe</label>
+        </li>
+    </fieldset>
+    <fieldset>
+      <legend>\(\mathrm{\%T_1}\)</legend>
+      <p>Chose the range of \(\mathrm{\%T_1}\) range using the two number box</p>
+      <input class="range min" airia-label="Minimum value" type="number" id="T1min" onchange="numberRangeChange(event)"
+        min="0" value="0">
+      <span>\(\leq \mathrm{\%T_1} \leq\)</span>
+      <input class="range max" airia-label="Maximum value" type="number" id="T1max" onchange="numberRangeChange(event)"
+        max="100" value="100">
+    </fieldset>
   </fieldset>
-  <fieldset id="excitationFilter">
-    <legend class="required">Filters</legend>
-    <p>Choose other excitation parameters you want</p>
-    <ul class="nestedCbList" style="padding-left: 0em;">
-      <li>
-        <input type="checkbox" data-onerequired="true" onchange="nestedCheckbox_change(event)" id="cb_exType_All"></input>
-        <label for="cb_exType_All"> All</label>
-      </li>
-      <ul id="cb_exTypeList" class="nestedCbList">
-      </ul>
-      <p>Choose if you want to include unsafe values in statistics</p>
-      <li id="li_cb_unsafe">
-        <input type="checkbox" id="cb_unsafe" name="unsafe">
-        <label for="cb_unsafe">Unsafe</label>
-      </li>
-  </fieldset>
-  <fieldset>
-    <legend>\(\mathrm{\%T_1}\)</legend>
-    <p>Chose the range of \(\mathrm{\%T_1}\) range using the two number box</p>
-    <input class="range min" airia-label="Minimum value" type="number" id="T1min"
-      onchange="numberRangeChange(event)" min="0" value="0">
-    <span>\(\leq \mathrm{\%T_1} \leq\)</span>
-    <input class="range max" airia-label="Maximum value" type="number" id="T1max"
-      onchange="numberRangeChange(event)" max="100" value="100">
-  </fieldset>
-</fieldset>
   <input type="submit" value="Load"></input>
 </form>
 <form id="form_ref">
   <fieldset class="main">
-  <fieldset>
-  <legend>statistics</legend>
-  <p>Select a reference from <strong>already selected data</strong> (by default first is selected -it's the <abbr
-    title="Theoretical best estimate">TBE</abbr> if present- is already selected)</p>
-  <label for="sel_ref">Reference</label>
-  <select id="sel_ref" onchange="reloadStat()"></select>
-</fieldset>
-</fieldset>
+    <fieldset>
+      <legend>statistics</legend>
+      <p>Select a reference from <strong>already selected data</strong> (by default first -it's the <abbr
+          title="Theoretical best estimate">TBE</abbr> if present- is already selected)</p>
+      <label for="sel_ref">Reference</label>
+      <select id="sel_ref" onchange="reloadStat()"></select>
+    </fieldset>
+  </fieldset>
 </form>
 <p>Now you can see the list of selected data and some statistics about these data</p>
 <section id="data">
diff --git a/content/publications.html b/content/publications.html
index f6b270b9..2e3fb60b 100644
--- a/content/publications.html
+++ b/content/publications.html
@@ -15,6 +15,7 @@ draft: false
 <script src="/js/numberUtils.js"></script>
 <script src="/js/DebugMode.js"></script>
 <script src="/js/createPubliUI.js"></script>
+<script src="/js/PubliDB.js"></script>
 {{< getDataFilesName >}}
 <script>
   window.onload = async function () {
@@ -22,30 +23,37 @@ draft: false
     const Cite = require("citation-js")
     const sdois = uniq(Object.values(await loadAllData()).flat().filter(d => d.DOI !== null).map(d => d.DOI.string))
     const spubliscite = await Cite.async(sdois)
-    const pubs = await getPublis()
     const uospublis = spubliscite.format('data', { format: 'object' })
-    const spublis = uospublis.sort((puba,pubb)=>pubUtils.getIssuedDate(puba) - pubUtils.getIssuedDate(pubb))
+    const spublis = uospublis.sort((puba, pubb) => pubUtils.getIssuedDate(puba) - pubUtils.getIssuedDate(pubb))
+    var myDB = await publiDB.loadAsync()
     for (const publi of spublis) {
-      art= await createPubliUI(publi,pubs.sets,true,true)
-      $(art).appendTo("#publis_sets")
+      var art = await createPubliUI(publi, true, true)
+      var setName = myDB.findSetNameFromDOI(publi.DOI, true)
+      setsSec = $('#publis_sets')
+      var mySetSec = setsSec.find(`section.publiSet[data-setName="${setName}"]`)
+      if (mySetSec.length === 0) {
+        mySetSec = $('<section>').addClass('publiSet').attr("data-setName", setName).appendTo(setsSec)
+        $("<h1>").text(setName).appendTo(mySetSec)
+      }
+      $(art).appendTo(mySetSec)
     }
-    const odois=Array.from(pubs.others.keys())
+    const odois = myDB.others
     const opubliscite = await Cite.async(odois)
     const uoopublis = opubliscite.format('data', { format: 'object' })
-    const opublis = uoopublis.sort((puba,pubb)=>pubUtils.getIssuedDate(puba) - pubUtils.getIssuedDate(pubb))
+    const opublis = uoopublis.sort((puba, pubb) => pubUtils.getIssuedDate(puba) - pubUtils.getIssuedDate(pubb))
     for (const publi of opublis) {
-      art= await createPubliUI(publi,pubs.others,true,true)
+      art = await createPubliUI(publi, true, true)
       $(art).appendTo("#publis_others")
     }
   }
 </script>
 <section class="publis-list" id="publis_sets">
   <header>
-    <h2>Sets</h2>
+    <h1>Sets</h2>
   </header>
 </section>
 <section class="publis" id="publis_others">
   <header>
-    <h2>Others</h2>
+    <h1>Others</h2>
   </header>
 </section>
\ No newline at end of file
diff --git a/docs/examples/other/FCI2-Si.tex b/docs/examples/other/FCI2-Si.tex
index ee6eeb0b..2bfbbb26 100644
--- a/docs/examples/other/FCI2-Si.tex
+++ b/docs/examples/other/FCI2-Si.tex
@@ -47,7 +47,7 @@
         \initialState[Pyrazine]{^1A_g}
         \initialState[Tetrazine]{^1A_g}
         \initialState[Thiopropynal]{^1A^\prime}
-        \initialState[Triazine]{^1A^\prime}
+        \initialState[Triazine]{^1A_1^\prime}
 \end{dfbOptions}
 
 \begin{tabular}
diff --git a/docs/examples/other/FCI2-TBE.tex b/docs/examples/other/FCI2-TBE.tex
new file mode 100644
index 00000000..bf846421
--- /dev/null
+++ b/docs/examples/other/FCI2-TBE.tex
@@ -0,0 +1,298 @@
+\newcommand{\Td}{\%T_1}
+\newcommand{\TDDFT}{TD-DFT}
+\newcommand{\CASSCF}{CASSCF}
+\newcommand{\CASPT}{CASPT2}
+\newcommand{\ADC}[1]{ADC(#1)}
+\newcommand{\AD}{ADC(2)}
+\newcommand{\CCD}{CC2}
+\newcommand{\CCT}{CC3}
+\newcommand{\STEOM}{STEOM-CCSD}
+\newcommand{\AT}{ADC(3)}
+\newcommand{\CC}[1]{CC#1}
+\newcommand{\CCSD}{CCSD}
+\newcommand{\EOMCCSD}{EOM-CCSD}
+\newcommand{\CCSDT}{CCSDT}
+\newcommand{\CCSDTQ}{CCSDTQ}
+\newcommand{\CI}{CI}
+\newcommand{\sCI}{sCI}
+\newcommand{\exCI}{exFCI}
+\newcommand{\FCI}{FCI}
+
+\newcommand{\Pop}{6-31+G(d)}
+\newcommand{\AVDZ}{\emph{aug}-cc-pVDZ}
+\newcommand{\AVTZ}{\emph{aug}-cc-pVTZ}
+\newcommand{\DAVTZ}{d-\emph{aug}-cc-pVTZ}
+\newcommand{\AVQZ}{\emph{aug}-cc-pVQZ}
+\newcommand{\DAVQZ}{d-\emph{aug}-cc-pVQZ}
+\newcommand{\TAVQZ}{t-\emph{aug}-cc-pVQZ}
+\newcommand{\AVFZ}{\emph{aug}-cc-pV5Z}
+\newcommand{\DAVFZ}{d-\emph{aug}-cc-pV5Z}
+
+\newcommand{\pis}{\pi^\star}
+\newcommand{\Ryd}{\mathrm{R}}
+\newcommand{\Val}{\mathrm{V}}
+\newcommand{\Fl}{\mathrm{F}}
+\newcommand{\ra}{\rightarrow}
+
+
+
+\begin{dfbOptions}
+	\format{TBE}
+	\initialState[Acrolein]{^1A^\prime}
+        \initialState[Benzene]{^1A_{1g}}
+        \initialState[Butadiene]{^1A_g}
+        \initialState[Cyanoacetylene]{^1\Sigma^+}}
+        \initialState[Cyanoformaldehyde]{^1A^\prime}
+        \initialState[Cyanogen]{^1\Sigma_g^+}
+        \initialState[Diacetylene]{^1A^\prime}
+        \initialState[Glyoxal]{^1A_g}
+        \initialState[Imidazole]{^1A^\prime}
+        \initialState[Propynal]{^1A^\prime}
+        \initialState[Pyrazine]{^1A_g}
+        \initialState[Tetrazine]{^1A_g}
+        \initialState[Thiopropynal]{^1A^\prime}
+        \initialState[Triazine]{^1A_1^\prime}
+\end{dfbOptions}
+
+\begin{tabular}
+  &		&	&		&  \multicolumn{2}{l}{TBE/{\AVTZ}}	&  \multicolumn{2}{l}{TBE/CBS} \\
+  & State	 & $f$ &  $\Td$ & 	Value	& Protocol$^a$		& Corr.	& Value \\
+  Acetone			&$^1A_2 (\Val; n \ra \pis)$						&		& 91.1 & 4.47	& B					& \AVQZ	&  4.48 \\
+          &$^1B_2 (\mathrm{R}; n \ra 3s)$				&0.000	& 90.5 & 6.46	& B					& \AVQZ	&  6.51 \\
+          &$^1A_2 (\mathrm{R}; n \ra 3p)$				&		& 90.9 & 7.47	& B					& \AVQZ	&  7.44 \\
+          &$^1A_1 (\mathrm{R}; n \ra 3p)$				&0.004	& 90.6 & 7.51	& B					& \AVQZ	&  7.55 \\
+          &$^1B_2 (\mathrm{R}; n \ra 3p)$				&0.029	& 91.2 & 7.62	& B					& \AVQZ	&  7.63 \\
+          &$^3A_2 (\Val; n \ra \pis)$						&		& 97.8 & 4.13	& D					& \AVQZ	&  4.15 \\
+          &$^3A_1 (\Val; \pi \ra \pis)$					&		& 98.7 & 6.25	& D					& \AVQZ	&  6.27 \\
+  Acrolein			&$^1A^{\prime\pime} (\Val; n \ra \pis)$						&0.000	& 87.6 & 3.78	& G					& \AVQZ	& 3.79 \\
+          &$^1A^\prime (\Val; \pi \ra \pis)$						&0.344	& 91.2 & 6.69	& {\CCSDT}/\AVTZ		& \AVQZ	& 6.69 \\
+          &$^1A^{\prime\prime} (\Val; n \ra \pis)$						&0.000	& 79.4 & \emph{6.72} &  D			&\emph{6.74} & \AVQZ \\
+          &$^1A^\prime (\mathrm{R}; n \ra 3s)$					&0.109	& 89.4 & 7.08	& D					& \AVQZ	& 7.12 \\
+          &$^3A^{\prime\prime} (\Val; n \ra \pis)$						&		& 97.0 & 3.51	& H					& \AVQZ	& 3.50 \\
+          &$^3A^\prime (\Val; \pi \ra \pis)$						&		& 98.6 & 3.94	& D					& \AVQZ	& 3.95 \\
+          &$^3A^\prime (\Val; \pi \ra \pis)$						&		& 98.4 & 6.18	& D					& \AVQZ	& 6.19 \\
+          &$^3A^{\prime\prime} (\Val; n \ra \pis)$						&		& 92.7 &  \emph{6.54} & E				& \emph{6.55}& \AVQZ \\
+  Benzene			&$^1B_{2u} (\Val; \pi \ra \pis)$					&		& 86.3 & 5.06	& {\CCSDT}/\AVTZ		& \AVQZ	&5.06 \\
+          &$^1B_{1u} (\Val; \pi \ra \pis)$					&		& 92.9 & 6.45	& {\CCSDT}/\AVTZ		&\AVQZ	&6.44 \\
+          &$^1E_{1g} (\mathrm{R}; \pi \ra 3s)$				&		& 92.8 & 6.52	& {\CCSDT}/\AVTZ		&\AVQZ	&6.54 \\
+          &$^1A_{2u}  (\mathrm{R}; \pi \ra 3p)$			&0.066	& 93.4 & 7.08	& {\CCSDT}/\AVTZ		&\AVQZ	&7.10 \\
+          &$^1E_{2u}  (\mathrm{R}; \pi \ra 3p)$			&		& 92.8 & 7.15	& {\CCSDT}/\AVTZ		&\AVQZ	&7.16 \\
+          &$^3B_{1u} (\Val; \pi \ra \pis)$					&		& 98.6 & 4.16	& D					&\AVQZ	&4.17 \\
+          &$^3E_{1u}(\Val; \pi \ra \pis)$					&		& 97.1 & 4.85	& D					&\AVQZ	&4.86 \\
+          &$^3B_{2u} (\Val; \pi \ra \pis)$					&		& 98.1 & 5.81	& D					& \AVQZ	&5.81 \\
+  Butadiene			&$^1B_u  (\Val; \pi \ra \pis)$					&0.664	& 93.3 & 6.22	& B					& \AVQZ	& 6.21  \\
+          &$^1B_g (\mathrm{R}; \pi \ra 3s)$				&		& 94.1 & 6.33	& B					& \AVQZ	& 6.35 \\
+          &$^1A_g  (\Val; \pi \ra \pis)$					&		& 75.1 & 6.50	& F					& \AVQZ	& 6.50  \\
+          &$^1A_u (\mathrm{R}; \pi \ra 3p)$				&0.001	& 94.1 & 6.64	& B					& \AVQZ	& 6.66  \\
+          &$^1A_u (\mathrm{R}; \pi \ra 3p)$				&0.049	& 94.1 & 6.80	& B					& \AVQZ	& 6.82  \\
+          &$^1B_u (\mathrm{R}; \pi \ra 3p)$				&0.055	& 93.8 & 7.68	& C					& \AVQZ	& 7.54  \\
+          &$^3B_u (\Val; \pi \ra \pis)$					&		& 98.4 & 3.36	& D					& \AVQZ	& 3.37  \\
+          &$^3A_g (\Val; \pi \ra \pis)$					&		& 98.7 & 5.20	& D					& \AVQZ	& 5.21  \\
+          &$^3B_g (\mathrm{R}; \pi \ra 3s)$				&		& 97.9 & 6.29	& D					& \AVQZ	& 6.31  \\
+  Cyanoacetylene	&$^1\Sigma^- 	(\Val; \pi \ra \pis)$ 				&		& 94.3 & 5.80	& A					& \AVPZ	& 5.79\\
+          &$^1\Delta 	(\Val; \pi \ra \pis)$ 				&		& 94.0 & 6.07	& A					& \AVPZ	&6.05\\
+          &$^3\Sigma^+	 (\Val; \pi \ra \pis)$ 				&		& 98.5 & 4.44	& {\CCSDT}/\AVTZ		& \AVPZ	&4.46 \\
+          &$^3\Delta 	(\Val; \pi \ra \pis)$ 				&		& 98.2 & 5.21	& {\CCSDT}/\AVTZ		& \AVPZ	& 5.21\\
+          &$^1A^{\prime\prime} [\mathrm{F}]	(\Val; \pi \ra \pis)$ 			& 0.004	& 93.6 & 3.54	& A					& \AVQZ	& 3.54 \\
+  Cyanoformaldehyde	&$^1A^{\prime\prime} (\Val; n \ra \pis)$						& 0.001	& 89.8 & 3.81	& {\CCSDT}/\AVTZ		& \AVQZ	& 3.82 \\
+          &$^1A^{\prime\prime} (\Val; \pi \ra \pis)$						& 0.000	& 91.9 & 6.46	& {\CCSDT}/\AVTZ		& \AVQZ	& 6.45 \\
+          &$^3A^{\prime\prime} (\Val; n \ra \pis)$						&		& 97.6 & 3.44	& D					& \AVQZ	& 3.45 \\
+          &$^3A^\prime (\Val; \pi \ra \pis)$						&		& 98.4 & 5.01	& D					& \AVQZ	& 5.02 \\
+  Cyanogen			& $^1\Sigma_u^- (\Val; \pi \ra \pis)$ 				&		& 94.1 & 6.39	& A					& \AVPZ	& 6.38\\
+          & $^1\Delta_u (\Val; \pi \ra \pis)$ 				&		& 93.4 & 6.66 	& A					& \AVPZ	& 6.64\\
+          & $^3\Sigma_u^+ (\Val; \pi \ra \pis)$ 				&		& 98.5 & 4.91	& B					& \AVPZ	& 4.93 \\
+          & $^1\Sigma_u^-  [\mathrm{F}]  (\Val; \pi \ra \pis)$	&		& 93.4 & 5.05 	& A					& \AVPZ	& 5.03 \\
+  Cyclopentadiene	&$^1B_2 (\Val; \pi \ra \pis)$	 				&0.084	& 93.8 & 5.56	& {\CCSDT}/\AVTZ		& \AVQZ	& 5.55 \\
+          &$^1A_2 (\mathrm{R}; \pi \ra 3s)$			 	&		& 94.0 & 5.78	& {\CCSDT}/\AVTZ		& \AVQZ	& 5.80 \\
+          &$^1B_1  (\mathrm{R}; \pi \ra 3p)$			 	&0.037	& 94.2 & 6.41	& {\CCSDT}/\AVTZ		& \AVQZ	& 6.42 \\
+          &$^1A_2  (\mathrm{R}; \pi \ra 3p)$			 	&		& 93.8 & 6.46	& {\CCSDT}/\AVTZ		& \AVQZ 	& 6.47 \\
+          &$^1B_2  (\mathrm{R}; \pi \ra 3p)$			 	&0.046	& 94.2 & 6.56	&{\CCSDT}/\AVTZ		& \AVQZ	& 6.55\\
+          &$^1A_1 (\Val; \pi \ra \pis)$		 			&0.001	& 78.9 & \emph{6.52}	& {\CCSDT}/\AVTZ		& \emph{6.52}	& \AVQZ	\\
+          &$^3B_2 (\Val; \pi \ra \pis)$		 			&		& 98.4 & 3.31	& D					& \AVQZ	& 3.31 \\
+          &$^3A_1 (\Val; \pi \ra \pis)$		 			&		& 98.6 & 5.11	& D					& \AVQZ	& 5.12 \\
+          &$^3A_2 (\mathrm{R}; \pi \ra 3s)$			 	&		& 97.9 & 5.73	& D					& \AVQZ 	& 5.75 \\
+          &$^3B_1 (\mathrm{R}; \pi \ra 3p)$			 	&		& 97.9 & 6.36	& D					& \AVQZ	& 6.38 \\
+  Cyclopropenone	&$^1B_1 (\Val; n \ra \pis)$						&0.000	& 87.7 & 4.26 	& B					& \AVPZ	& 4.28 \\
+          &$^1A_2 (\Val; n \ra \pis)$						&		& 91.0 & 5.55	& B					& \AVPZ	&5.56 \\
+          &$^1B_2 (\mathrm{R}; n \ra 3s)$				&0.003	& 90.8 & 6.34	& B					& \AVPZ	& 6.40 \\
+          &$^1B_2 (\Val; \pi \ra \pis$)					&0.047	& 86.5 & 6.54	& B					& \AVPZ	& 6.56\\
+          &$^1B_2 (\mathrm{R}; n \ra 3p)$				&0.018	& 91.1 & 6.98	& B					& \AVPZ	&  7.01 \\
+          &$^1A_1 (\mathrm{R}; n \ra 3p)$				&0.003	& 91.2 & 7.02	& B					& \AVPZ	&7.08 \\
+          &$^1A_1 (\Val; \pi \ra \pis)$					&0.320	& 90.8 & 8.28	& B					& \AVPZ	&8.26 \\
+          &$^3B_1 (\Val; n \ra \pis)$						&		& 96.0 & 3.93	& {\CCSDT}/\AVTZ		& \AVPZ	& 3.96 \\
+          &$^3B_2 (\Val; \pi \ra \pis)$					&		& 97.9 & 4.88	& {\CCSDT}/\AVTZ		& \AVPZ	& 4.91 \\
+          &$^3A_2 (\Val; n \ra \pis)$						&		& 97.5 & 5.35	& {\CCSDT}/\AVTZ		& \AVPZ	& 5.37 \\
+          &$^3A_1 (\Val; \pi \ra \pis)$					&		& 98.1 & 6.79	& {\CCSDT}/\AVTZ		& \AVPZ	& 6.81\\
+  Cyclopropenethione	&$^1A_2 (\Val; n \ra \pis)$						&		& 89.6 & 3.41	& B					& \AVPZ	& 3.41 \\
+          &$^1B_1 (\Val; n \ra \pis)$						&0.000	& 84.8 & 3.45	& B					& \AVPZ	& 3.48 \\
+          &$^1B_2 (\Val; \pi \ra \pis)$					&0.007	& 83.0 & 4.60	& B					& \AVPZ	& 4.62 \\
+          &$^1B_2 (\mathrm{R}; n \ra 3s)$				&0.048	& 91.8 & 5.34	& B					& \AVPZ	& 5.40 \\
+          &$^1A_1 (\Val; \pi \ra \pis)$					&0.228	& 89.0 & 5.46	& B					& \AVPZ	& 5.46 \\
+          &$^1B_2 (\mathrm{R}; n \ra 3p)$				&0.084	& 91.3 & 5.92	& B					& \AVPZ	& 5.94 \\
+          &$^3A_2 (\Val; n \ra \pis)$						&		& 97.2 & 3.28	& D					& \AVPZ	& 3.28 \\
+          &$^3B_1 (\Val; n \ra \pis)$						&		& 94.5 & 3.32	& {\CCSDT}/\AVTZ		& \AVPZ	& 3.36 \\
+          &$^3B_2 (\Val; \pi \ra \pis)$					&		& 96.5 & 4.01	& D					& \AVPZ	& 4.04 \\
+          &$^3A_1 (\Val; \pi \ra \pis)$					&		& 98.2 & 4.01	& D					& \AVPZ	& 4.01 \\
+  Diacetylene		&$^1\Sigma_u^- (\Val; \pi \ra \pis)$				&		& 94.4 & 5.33	& A					& \AVPZ	& 5.32 	\\
+          &$^1\Delta_u 	(\Val; \pi \ra \pis)$				&		& 94.1 & 5.61	& A					& \AVPZ	& 5.60 	\\
+          &$^3\Sigma_u^+ (\Val; \pi \ra \pis)$				&		& 98.5 & 4.10	& C					& \AVPZ	& 4.13 	\\
+          &$^3\Delta_u 	(\Val; \pi \ra \pis)$				&		& 98.2 & 4.78	& B					& \AVPZ	&4.78 	\\
+  Furan			&$^1A_2 (\mathrm{R}; \pi \ra 3s)$				&		& 93.8 & 6.09 	&{\CCSDT}/\AVTZ		& \AVQZ	&6.11 \\
+          &$^1B_2 (\Val; \pi \ra \pis)$					&0.163	& 93.0 & 6.37 	&{\CCSDT}/\AVTZ		&  \AVQZ	&6.37 \\
+          &$^1A_1 (\Val; \pi \ra \pis)$					&0.000	& 92.4 & 6.56 	&{\CCSDT}/\AVTZ		& \AVQZ	&6.56 \\
+          &$^1B_1  (\mathrm{R}; \pi \ra 3p)$				&0.038	& 93.9 & 6.64	&{\CCSDT}/\AVTZ		&  \AVQZ	&6.66 \\
+          &$^1A_2  (\mathrm{R}; \pi \ra 3p)$				&		& 93.6 & 6.81 	&{\CCSDT}/\AVTZ		& \AVQZ	&6.83 \\
+          &$^1B_2  (\mathrm{R}; \pi \ra 3p)$				&0.008	& 93.5 & 7.24    & D					& \AVQZ	&7.14 \\
+          &$^3B_2 (\Val; \pi \ra \pis)$					&		& 98.4 & 4.20    & D					& \AVQZ	&4.20 \\
+          &$^3A_1 (\Val; \pi \ra \pis)$					&		& 98.1 & 5.46    & D					& \AVQZ	&5.47 \\
+          &$^3A_2 (\mathrm{R}; \pi \ra 3s)$				&		& 97.9 & 6.02    & D					& \AVQZ	&6.05 \\
+          &$^3B_1 (\mathrm{R}; \pi \ra 3p)$				&		& 97.9 & 6.59    & D					& \AVQZ	&6.61 \\
+  Glyoxal			&$^1A_u (\Val; n \ra \pis)$						& 0.000	& 91.0 & 2.88	& B					&  \AVPZ	& 2.88 \\
+          &$^1B_g (\Val; n \ra \pis)$						&		& 88.3 & 4.24	& B					&  \AVPZ	& 4.25 \\
+          &$^1A_g (\Val; n,n  \ra \pis,\pis)$				&		& 0.5   & 5.61	& F					&  \AVPZ	& 5.60 \\
+          &$^1B_g (\Val; n \ra \pis)$						&		& 83.9 & 6.57 	& B					&  \AVPZ	& 6.58 \\
+          &$^1B_u (\mathrm{R}; n \ra 3p)$				& 0.095	& 91.7 & 7.71	& B					&  \AVPZ	& 7.78 \\
+          &$^3A_u (\Val; n \ra \pis)$						&		& 97.6 & 2.49	& {\CCSDT}/\AVTZ		& \AVPZ	& 2.50 \\
+          &$^3B_g (\Val; n \ra \pis)$						&		& 97.4 & 3.89	& {\CCSDT}/\AVTZ		& \AVPZ	& 3.91 \\
+          &$^3B_u (\Val; \pi \ra \pis)$					&		& 98.5 & 5.15	& {\CCSDT}/\AVTZ		& \AVPZ	& 5.17 \\
+          &$^3A_g (\Val; \pi \ra \pis)$					&		& 98.8 & 6.30	& {\CCSDT}/\AVTZ		& \AVPZ	& 6.31 \\
+  Imidazole			&$^1A^{\prime\prime} (\mathrm{R}; \pi \ra 3s)$				& 0.001	& 93.0 & 5.71 	& D					& \AVQZ	& 5.73 \\
+          &$^1A^\prime (\Val; \pi \ra \pis)$						& 0.124	& 89.6 & 6.41	& D					& \AVQZ	& 6.41 \\
+          &$^1A^{\prime\prime} (\Val; n \ra \pis)$						& 0.028	& 93.6 & 6.50	& D					& \AVQZ	& 6.53 \\
+          &$^1A^\prime (\mathrm{R}; \pi \ra 3p)$				& 0.035	& 88.9 & \emph{6.83}	& D			&\emph{6.82}	& \AVQZ \\
+          &$^3A^\prime (\Val; \pi \ra \pis)$						&		& 98.3 & 4.73	& E					& \AVQZ	& 4.74 \\
+          &$^3A^{\prime\prime} (\mathrm{R}; \pi \ra 3s)$				&		& 97.6 & 5.66	& D					& \AVQZ	& 5.69 \\
+          &$^3A^\prime (\Val; \pi \ra \pis)$						&		& 97.9 & 5.74	& E					& \AVQZ	& 5.75 \\
+          &$^3A^{\prime\prime} (\Val; n \ra \pis)$						&		& 97.3 & 6.31	& D					& \AVQZ	& 6.31 \\
+  Isobutene			&$^1B_1 (\mathrm{R}; \pi \ra 3s)$				& 0.006	& 94.1 & 6.46	& {\CCSDT}/\AVTZ		& \AVQZ	& 6.48 \\
+          &$^1A_1 (\mathrm{R}; \pi \ra 3p)$				& 0.228	& 94.2 & 7.01   & {\CCSDT}/\AVTZ		& \AVQZ	& 7.00 \\
+          &$^3A_1 (\Val; (\pi \ra \pis)$					&		& 98.9 & 4.53   & D					& \AVQZ	& 4.54 \\
+  Methylenecyclopropene&	$^1B_2 (\Val; \pi \ra \pis)$					& 0.011	& 85.4 & 4.28	& B					& \AVPZ	& 4.29 \\
+          &$^1B_1 (\mathrm{R}; \pi \ra 3s)$				& 0.005	& 93.6 & 5.44	& B					& \AVPZ	& 5.47 \\
+          &$^1A_2 (\mathrm{R}; \pi \ra 3p)$				&		& 93.3 & 5.96	& B					& \AVPZ	& 5.98 \\
+          &$^1A_1(\Val; \pi \ra \pis)$					& 0.224	& 92.8 & \emph{6.12}	& B			& \emph{6.03}	& \AVPZ \\
+          &$^3B_2 (\Val; \pi \ra \pis)$					&		& 97.2 & 3.49	&  {\CCSDT}/\AVTZ		& \AVPZ	& 3.50 \\
+          &$^3A_1 (\Val; \pi \ra \pis)$					&		& 98.6 & 4.74	& D					& \AVPZ	& 4.75 \\
+  Propynal			& $^1A^{\prime\prime} (\Val; n \ra \pis)$						& 0.000	& 89.0 & 3.80 	& {\CCSDT}/\AVTZ		& \AVQZ	& 3.81 \\
+          &$^1A^{\prime\prime} (\Val; \pi \ra \pis)$						& 0.000	& 92.9 & 5.54	& {\CCSDT}/\AVTZ		& \AVQZ	& 5.53 \\
+          &$^3A^{\prime\prime} (\Val; n \ra \pis)$						&		& 97.4 & 3.47	& D					& \AVQZ	& 3.48 \\
+          &$^3A^\prime (\Val; \pi \ra \pis)$						&		& 98.3 & 4.47	& D					& \AVQZ	& 4.48 \\
+  Pyrazine			&$^1B_{3u}  (\Val; n \ra \pis)$					&0.006	& 90.1 & 4.15	& {\CCSDT}/\AVTZ		& \AVQZ	& 4.15 \\
+          &$^1A_u  (\Val; n \ra \pis)$					&		& 88.6 & 4.98	& {\CCSDT}/\AVTZ		& \AVQZ	& 4.99 \\
+          &$^1B_{2u}  (\Val; \pi \ra \pis)$					&0.078	& 86.9 & 5.02	& {\CCSDT}/\AVTZ		& \AVQZ	& 5.01 \\
+          &$^1B_{2g}  (\Val; n \ra \pis)$					&		& 85.6 & 5.71	& {\CCSDT}/\AVTZ		& \AVQZ	& 5.71 \\
+          &$^1A_g  (\mathrm{R}; n \ra 3s)$				&		& 91.1 & 6.65	& {\CCSDT}/\AVTZ		& \AVQZ	& 6.69 \\
+          &$^1B_{1g}  (\Val; n \ra \pis)$					&		& 84.2 & 6.74	& {\CCSDT}/\AVTZ		& \AVQZ	& 6.74 \\
+          &$^1B_{1u}  (\Val; \pi \ra \pis)$					&0.063	& 92.8 & 6.88	& {\CCSDT}/\AVTZ		& \AVQZ	& 6.87 \\
+          &$^1B_{1g}  (\mathrm{R}; \pi \ra 3s)$			&		& 93.8 & 7.21	& {\CCSDT}/\AVTZ		& \AVQZ	& 7.24 \\
+          &$^1B_{2u}  (\mathrm{R}; n \ra 3p)$				&0.037	& 90.8 & 7.24	& D					& \AVQZ	&7.28 \\
+          &$^1B_{1u}  (\mathrm{R}; n \ra 3p)$				&0.128	& 91.4 & 7.44	& D					& \AVQZ	&7.47 \\
+          &$^1B_{1u}  (\Val; \pi \ra \pis)$					&0.285	& 90.5 & \emph{7.98}& D				& \emph{7.97}	&\AVQZ \\
+          &$^3B_{3u}  (\Val; n \ra \pis)$					&		& 97.3 & 3.59 	& D					& \AVQZ	& 3.59 \\
+          &$^3B_{1u}  (\Val; \pi \ra \pis)$					&		& 98.5 & 4.35	& D					& \AVQZ	& 4.36 \\
+          &$^3B_{2u}  (\Val; (\pi \ra \pis)$					&		& 97.6 & 4.39	& D					& \AVQZ	& 4.39 \\
+          &$^3A_u  (\Val; n \ra \pis)$					&		& 96.1 & 4.93	& D					& \AVQZ	& 4.94 \\
+          &$^3B_{2g}  (\Val; n \ra \pis)$					&		& 97.0 & 5.08	& D					& \AVQZ	& 5.09 \\
+          &$^3B_{1u}  (\Val; \pi \ra \pis)$					&		& 97.0 & 5.28	& D					& \AVQZ 	& 5.28 \\
+  Pyridazine			&$^1B_1 (\Val; n \ra \pis)$						&0.005	& 89.0 & 3.83	& D					& \AVQZ	& 3.83 \\
+          &$^1A_2 (\Val; n \ra \pis)$						&         	& 86.9 & 4.37   & D					&\AVQZ	 & 4.38	\\
+          &$^1A_1 (\Val; \pi \ra \pis)$					&0.016	& 85.8 & 5.26 	& D					& \AVQZ	 & 5.26 \\
+          &$^1A_2 (\Val; n \ra \pis)$						&        	& 86.2 & 5.72	& D					&\AVQZ	&  5.72 \\
+          &$^1B_2  (\mathrm{R}; n \ra 3s)$				&0.001	& 88.5 & 6.17	& D					&\AVQZ	&  6.21 \\
+          &$^1B_1 (\Val; n \ra \pis)$						&0.004	& 87.0 & 6.37	& D					&\AVQZ	& 6.37 \\
+          &$^1B_2 (\Val; \pi \ra \pis)$					&0.010	& 90.6 & 6.75	& D					&\AVQZ	 &6.74 \\
+          &$^3B_1 (\Val; n \ra \pis)$						&		& 97.1 & 3.19	& D					& \AVQZ	& 3.20	\\
+          &$^3A_2 (\Val; n \ra \pis)$						&		& 96.2 & 4.11	& D					& \AVQZ	& 4.12	\\
+          &$^3B_2 (\Val; \pi \ra \pis)$					&		& 98.5 & \emph{4.34}	& D			& \AVQZ	& 4.35	\\
+          &$^3A_1 (\Val; \pi \ra \pis)$					&		& 97.3 & 4.82	& D					& \AVQZ	&  4.81 \\
+  Pyridine			&$^1B_1 (\Val; n \ra \pis)$						& 0.004	& 88.4 & 4.95 	&  D					& \AVQZ	& 4.95 \\
+          &$^1B_2 (\Val; \pi \ra \pis)$					& 0.028	& 86.5 & 5.14	&  D					& \AVQZ	&  5.14 \\
+          &$^1A_2 (\Val; n \ra \pis)$						&		& 87.9 & 5.40	& D					& \AVQZ	& 5.41 \\
+          &$^1A_1 (\Val; \pi \ra \pis)$					&0.010	& 92.1 & 6.62	& D					& \AVQZ	& 6.61 \\
+          &$^1A_1 (\mathrm{R}; n \ra 3s)$				&0.011	& 89.7 & 6.76	& D					& \AVQZ	& 6.80 \\
+          &$^1A_2 (\mathrm{R}; \pi \ra 3s)$				&		& 93.2 & 6.82	& D					& \AVQZ	 &6.84 \\
+          &$^1B_2 (\Val; \pi \ra \pis)$					& 0.319	& 90.0  & \emph{7.40}& D				& \emph{7.42}	&\AVQZ \\
+          &$^1B_1 (\mathrm{R}; \pi \ra 3p)$				& 0.045	& 93.6 & 7.38	& D 					& \AVQZ	&7.40 \\
+          &$^1A_1 (\Val; \pi \ra \pis)$					&0.291	& 90.5 & 7.39	& D					& \AVQZ	& 7.40 \\
+          &$^3A_1 (\Val; \pi \ra \pis)$					&		& 98.5 & 4.30	& D					&\AVQZ	 & 4.31 \\
+          &$^3B_1 (\Val; n \ra \pis)$						&		& 97.0 & 4.46	& D					&\AVQZ	 &  4.47 \\
+          &$^3B_2 (\Val; \pi \ra \pis)$					&		& 97.3 & 4.79	& D					&\AVQZ 	&  4.79 \\
+          &$^3A_1 (\Val; \pi \ra \pis)$					&		& 97.1 & 5.04	& E					&\AVQZ	 & 5.04	\\
+          &$^3A_2 (\Val; n \ra \pis)$						&		& 95.8 & 5.36	& D					&\AVQZ	 &5.38	\\
+          &$^3B_2 (\Val; \pi \ra \pis)$					&		& 97.7 & 6.24	& D					&\AVQZ	& 6.24 \\
+  Pyrimidine			&$^1B_1 (\Val; n \ra \pis)$						& 0.005	& 88.6 & 4.44	& D					&\AVQZ	 &4.45\\
+          &$^1A_2 (\Val; n \ra \pis)$						&		& 88.5 & 4.85	& D					&\AVQZ	 &4.86\\
+          &$^1B_2 (\Val; \pi \ra \pis)$					&0.028	& 86.3 & 5.38	& D					&\AVQZ	&5.37	\\
+          &$^1A_2 (\Val; n \ra \pis)$						&		& 86.7 & 5.92	& D					&\AVQZ	&5.92	\\
+          &$^1B_1 (\Val; n \ra \pis)$						&0.005	& 86.7 & 6.26	& D					&\AVQZ	 &6.27	\\
+          &$^1B_2  (\mathrm{R}; n \ra 3s)$				&0.005	& 90.3 & 6.70	& D					&\AVQZ	& 6.74 \\
+          &$^1A_1 (\Val; \pi \ra \pis)$					&0.036	& 91.5 & 6.88	& D					&\AVQZ	& 6.87 \\
+          &$^3B_1 (\Val; n \ra \pis)$						&		& 96.8 & 4.09	& D					&\AVQZ	& 4.10 \\
+          &$^3A_1 (\Val; \pi \ra \pis)$					&		& 98.3 & \emph{4.51} & D				&\emph{4.52} 	& \AVQZ \\
+          &$^3A_2 (\Val; n \ra \pis)$						&		& 96.5 & 4.66	& D					&\AVQZ	& 4.67 \\
+          &$^3B_2 (\Val; \pi \ra \pis)$					&		& 97.4 & 4.96	& D					&\AVQZ	& 4.96 \\
+   Pyrrole			&$^1A_2 (\mathrm{R}; \pi \ra 3s)$				&		& 92.9 & 5.24	& {\CCSDT}/\AVTZ		& \AVQZ	& 5.27 \\
+          &$^1B_1 (\mathrm{R}; \pi \ra 3p)$				&0.015	& 92.4 & 6.00 	& {\CCSDT}/\AVTZ		& \AVQZ	& 6.03 \\
+          &$^1A_2 (\mathrm{R}; \pi \ra 3p)$				&		& 93.0 & 6.00	& D					& \AVQZ	& 6.02 \\
+          &$^1B_2 (\Val; (\pi \ra \pis)$					&0.164	& 92.5 & 6.26 	& {\CCSDT}/\AVTZ		& \AVQZ	& 6.23 \\
+          &$^1A_1 (\Val; \pi \ra \pis)$					&0.001	& 86.3 & 6.30 	& {\CCSDT}/\AVTZ		& \AVQZ	& 6.29 \\
+          &$^1B_2 (\mathrm{R}; \pi \ra 3p)$				&0.003	& 92.6 & 6.83	& D					& \AVQZ	& 6.74 \\
+          &$^3B_2 (\Val; \pi \ra \pis)$					&		& 98.3 & 4.51	& D					& \AVQZ	& 4.51 \\
+          &$^3A_2 (\mathrm{R}; \pi \ra 3s)$				&		& 97.6 & 5.21	& D					& \AVQZ 	& 5.24 \\
+          &$^3A_1 (\Val; \pi \ra \pis)$					&		& 97.8 & 5.45	& D					& \AVQZ	& 5.46 \\
+          &$^3B_1 (\mathrm{R}; \pi \ra 3p)$				&		& 97.4 & 5.91	& D					& \AVQZ	& 5.94 \\
+  Tetrazine			&$^1B_{3u}  (\Val; n \ra \pis)$					& 0.006	& 89.8 & 2.47	& {\CCSDT}/\AVTZ		& \AVQZ	& 2.46 \\
+          &$^1A_u  (\Val; n \ra \pis)$					&		& 87.9 & 3.69	& {\CCSDT}/\AVTZ		& \AVQZ	& 3.70 \\
+          &$^1A_g  (\Val; n,n \ra \pis, \pis)$				&		& 0.7   & \emph{4.61} & {\NEV}/\AVTZ	& \emph{4.59}	& \AVQZ\\
+          &$^1B_{1g}  (\Val; n \ra \pis)$					&		& 83.1 & 4.93	& {\CCSDT}/\AVTZ		& \AVQZ	& 4.92 \\
+          &$^1B_{2u}  (\Val; \pi \ra \pis)$					& 0.055	& 85.4 & 5.21	& {\CCSDT}/\AVTZ		& \AVQZ	& 5.20 \\
+          &$^1B_{2g}  (\Val; n \ra \pis)$					&		& 81.7 & 5.45	& {\CCSDT}/\AVTZ		& \AVQZ	& 5.45 \\
+          &$^1A_u  (\Val; n \ra \pis)$					&		& 87.7 & 5.53	& {\CCSDT}/\AVTZ		& \AVQZ	& 5.53 \\
+          &$^1B_{3g} (\Val; n,n \ra \pis, \pis)$				&		& 0.7   & \emph{6.15} & {\NEV}/\AVTZ	& \emph{6.13}	& \AVQZ\\
+          &$^1B_{2g}  (\Val; n \ra \pis)$					&		& 80.2 & 6.12	& D					& \AVQZ	& 6.12 \\
+          &$^1B_{1g}  (\Val; n \ra \pis)$					&		& 85.1 & 6.91	& D					& \AVQZ	& 6.91 \\
+          &$^3B_{3u}  (\Val; n \ra \pis)$					&		& 97.1 & 1.85	& D					& \AVQZ	& 1.86 \\
+          &$^3A_u  (\Val; n \ra \pis)$					&		& 96.3 & 3.45	& D					& \AVQZ	& 3.46 \\
+          &$^3B_{1g}  (\Val; n \ra \pis)$					&		& 97.0 & 4.20	& D					& \AVQZ	& 4.21 \\
+          &$^3B_{1u}  (\Val; \pi \ra \pis)$					&		& 98.5 & \emph{4.49}	& D			&  \emph{4.49}	& \AVQZ \\
+          &$^3B_{2u}  (\Val; \pi \ra \pis)$					&		& 97.5 & 4.52	& D					& \AVQZ	& 4.52 \\
+          &$^3B_{2g}  (\Val; n \ra \pis)$					&		& 96.4 & 5.04	& D					& \AVQZ	& 5.04 \\
+          &$^3A_u  (\Val; n \ra \pis)$					&		& 96.6 & 5.11	& D					& \AVQZ	& 5.11 \\
+          &$^3B_{3g}  (\Val; n,n \ra \pis, \pis)$				&		& 5.7   & \emph{5.51} &{\NEV}/\AVTZ	& \emph{5.50}	& \AVQZ\\
+          &$^3B_{1u}  (\Val; \pi \ra \pis)$					&		& 96.6 & 5.42	& D					& \AVQZ	& 5.43 \\
+  Thioacetone		&$^1A_2 (\Val; n \ra \pis)$						& 		& 88.9 & 2.53 	& B					&  \AVQZ	&  2.54 \\
+          &$^1B_2 (\mathrm{R}; n \ra 4s)$				& 0.052	& 91.3 & 5.56 	&  B					&  \AVQZ 	&  5.61 \\
+          &$^1A_1 (\Val; \pi \ra \pis)$					& 0.242	& 90.6 & 5.88	& B					& \AVQZ	&  5.86 \\
+          &$^1B_2 (\mathrm{R}; n \ra 4p)$				& 0.028	& 92.4 & 6.51	& C					& \AVQZ	&  6.52 \\
+          &$^1A_1 (\mathrm{R}; n \ra 4p)$				& 0.023	& 91.6 & 6.61	 &B					&  \AVQZ	&  6.64 \\
+          &$^3A_2 (\Val; n \ra \pis)$						&		& 97.4 & 2.33 	& D					& \AVQZ	& 2.34 \\
+          &$^3A_1 (\Val; \pi \ra \pis)$					&		& 98.7 & 3.45	& D					& \AVQZ 	& 3.46 \\
+  Thiophene		&$^1A_1 (\Val; \pi \ra \pis)$					&0.070	& 87.6 & 5.64	& {\CCSDT}/\AVTZ		& \AVQZ	& 5.63 \\
+          &$^1B_2 (\Val; \pi \ra \pis)$					&0.079	& 91.5 & 5.98	& {\CCSDT}/\AVTZ		& \AVQZ	& 5.96 \\
+          &$^1A_2 (\mathrm{R}; \pi \ra 3s)$				&		& 92.6 & 6.14	& {\CCSDT}/\AVTZ		& \AVQZ	& 6.16 \\
+          &$^1B_1 (\mathrm{R}; \pi \ra 3p)$				&0.010	& 90.1 & 6.14	& {\CCSDT}/\AVTZ		& \AVQZ	& 6.11 \\
+          &$^1A_2 (\mathrm{R}; \pi \ra 3p)$				&		& 91.8 & 6.21	& {\CCSDT}/\AVTZ		& \AVQZ	& 6.18 \\
+          &$^1B_1 (\mathrm{R}; \pi \ra 3s)$				&0.000	& 92.8 & 6.49	& {\CCSDT}/\AVTZ		& \AVQZ	& 6.52 \\
+          &$^1B_2 (\mathrm{R}; \pi \ra 3p)$				&0.082	& 92.4 & 7.29 	&  {\CCSDT}/\AVTZ		& \AVQZ	& 7.18 \\
+          &$^1A_1 (\Val; \pi \ra \pis)$					&0.314	& 86.5 & \emph{7.31}& E				& \emph{7.29}	& \AVQZ \\
+          &$^3B_2 (\Val; \pi \ra \pis)$					&		& 98.2 & 3.92	& D					& \AVQZ	& 3.91 \\
+          &$^3A_1 (\Val; \pi \ra \pis)$					&		& 97.7 & 4.76	& D					& \AVQZ	& 4.76 \\
+          &$^3B_1 (\mathrm{R}; \pi \ra 3p)$				&		& 96.6 & 5.93	& D					& \AVQZ	& 5.90 \\
+          &$^3A_2 (\mathrm{R}; \pi \ra 3s)$				&		& 97.5 & 6.08	& D					& \AVQZ	& 5.98 \\
+  Thiopropynal		&$^1A^{\prime\prime}  (\Val; n \ra \pis)$						& 0.000	& 87.5 & 2.03	 & {\CCSDT}/\AVTZ		&  \AVQZ	&  2.04 \\
+          &$^3A^{\prime\prime}   (\Val; n \ra \pis)$						&		& 97.2 & 1.80	& D					&  \AVQZ	&  1.81 \\
+  Triazine			&$^1A_1^{\prime\prime} (\Val; n \ra \pis)$					&		& 88.3 & 4.72	& {\CCSDT}/\AVTZ		& \AVQZ	& 4.72 \\
+          &$^1A_2^{\prime\prime} (\Val; n \ra \pis)$					&0.014	& 88.3 & 4.75	& {\CCSDT}/\AVTZ		& \AVQZ	& 4.74 \\
+          &$^1E^{\prime\prime} (\Val; n \ra \pis)$						&		& 88.3 & 4.78	& {\CCSDT}/\AVTZ		& \AVQZ	& 4.78 \\
+          &$^1A_2^\prime (\Val; \pi \ra \pis)$					&		& 85.7 & 5.75	& {\CCSDT}/\AVTZ		&\AVQZ	 &5.75\\
+          &$^1A_1^\prime (\Val; \pi \ra \pis)$					&	 	& 90.4 & 7.24	& {\CCSDT}/\AVTZ		& \AVQZ	& 7.23 \\
+          &$^1E^\prime (\mathrm{R}; n \ra 3s)$					&0.016	& 90.9 & 7.32	& {\CCSDT}/\AVTZ		& \AVQZ	& 7.36 \\
+          &$^1E^{\prime\prime} (\Val; n \ra \pis)$						&		& 82.6 & 7.78	& {\CCSDT}/\AVTZ		& \AVQZ	& 7.76 \\
+          &$^1E^\prime (\Val; \pi \ra \pis)$						&0.451	& 90.0 & 7.94	& {\CCSDT}/\AVTZ		& \AVQZ 	& 7.93 \\
+          &$^3A_2^{\prime\prime} (\Val; n \ra \pis)$					&		& 96.7 & 4.33	& D					& \AVQZ	& 4.34 \\
+          &$^3E^{\prime\prime} (\Val; n \ra \pis)$						&		& 96.6 & 4.51	& D					& \AVQZ	& 4.51 \\
+          &$^3A_1^{\prime\prime} (\Val; n \ra \pis)$					&	 	& 96.2 & 4.73	& D					& \AVQZ	& 4.74 \\
+          &$^3A_1^\prime (\Val; \pi \ra \pis)$					&		& 98.2 & 4.85	& D					& \AVQZ	& 4.86 \\
+          &$^3E^\prime (\Val; \pi \ra \pis)$						&		& 96.9 & 5.59	& E					& \AVQZ	& 5.59 \\
+          &$^3A_2^\prime (\Val; (\pi \ra \pis)$					&	 	& 97.6 & 6.62	& D					& \AVQZ	& 6.61 \\
+\end{tabular}
\ No newline at end of file
diff --git a/layouts/partials/head_custom.html b/layouts/partials/head_custom.html
index 45c2da90..7a467654 100644
--- a/layouts/partials/head_custom.html
+++ b/layouts/partials/head_custom.html
@@ -1,7 +1,8 @@
 <script src="https://unpkg.com/popper.js@1"></script>
-<link rel="stylesheet" href="https://unpkg.com/tippy.js@5/dist/backdrop.css" />
-<link rel="stylesheet" href="https://unpkg.com/tippy.js@5/themes/light.css" />
-<script src="https://unpkg.com/tippy.js@5"></script>
+<link rel="stylesheet" href="https://unpkg.com/tippy.js@6/dist/backdrop.css" />
+<link rel="stylesheet" href="https://unpkg.com/tippy.js@6/themes/light.css" />
+<script src="https://unpkg.com/@popperjs/core@2"></script>
+<script src="https://unpkg.com/tippy.js@6"></script>
 <script  type="text/x-mathjax-config">
   MathJax.Ajax.config.path["mhchem"] =
   "https://cdnjs.cloudflare.com/ajax/libs/mathjax-mhchem/3.3.2";
diff --git a/static/css/publi.css b/static/css/publi.css
index 5ef68c6f..9bc7376c 100644
--- a/static/css/publi.css
+++ b/static/css/publi.css
@@ -1,7 +1,8 @@
-.publi h1 {
-  font-size: 22pt
+.publiSet h1 {
+  font-size: 22PT;
 }
-.publi h2 {
+
+.publi h1 {
   font-size: 20pt
 }
 
diff --git a/static/data/abs/triazine_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/triazine_ADC(2)_aug-cc-pVTZ.dat
index c989606c..57d4258f 100644
--- a/static/data/abs/triazine_ADC(2)_aug-cc-pVTZ.dat
+++ b/static/data/abs/triazine_ADC(2)_aug-cc-pVTZ.dat
@@ -8,16 +8,16 @@
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
 #######################  #######################  ########################################  ############# ####### ################### ##############
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
-  1       1     A_1        1       1     A_1^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star)   4.58          _              _            false
-  1       1     A_1        1       1     A_2^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star)   4.69          _              _            false
-  1       1     A_1        1       1     E^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star)   4.66          _              _            false
-  1       1     A_1        1       1     A_2^\prime   (\mathrm{V}; \pi \rightarrow \pi^\star) 5.83          _              _            false
-  1       1     A_1        1       1     A_1^\prime   (\mathrm{V}; \pi \rightarrow \pi^\star) 7.18          _              _            false
-  1       1     A_1        1       1     E^\prime     (\mathrm{R}; n \rightarrow 3s)          6.89          _              _            false
-  1       1     A_1        2       1     E^\prime     (\mathrm{V}; \pi \rightarrow \pi^\star) 7.65          _              _            false
-  1       1     A_1        1       3     A_2^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star)   4.29          _              _            false
-  1       1     A_1        1       3     E^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star)   4.42          _              _            false
-  1       1     A_1        1       3     A_1^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star)   4.59          _              _            false
-  1       1     A_1        1       3     A_1^\prime   (\mathrm{V}; \pi \rightarrow \pi^\star) 5.10          _              _            false
-  1       1     A_1        1       3     E^\prime     (\mathrm{V}; \pi \rightarrow \pi^\star) 5.82          _              _            false
-  1       1     A_1        1       3     A_2^\prime   (\mathrm{V}; (\pi \rightarrow \pi^\star) 6.63          _              _            false
+  1       1     A_1^\prime 1       1     A_1^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star)   4.58          _              _            false
+  1       1     A_1^\prime 1       1     A_2^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star)   4.69          _              _            false
+  1       1     A_1^\prime 1       1     E^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star)   4.66          _              _            false
+  1       1     A_1^\prime 1       1     A_2^\prime   (\mathrm{V}; \pi \rightarrow \pi^\star) 5.83          _              _            false
+  1       1     A_1^\prime 2       1     A_1^\prime   (\mathrm{V}; \pi \rightarrow \pi^\star) 7.18          _              _            false
+  1       1     A_1^\prime 1       1     E^\prime     (\mathrm{R}; n \rightarrow 3s)          6.89          _              _            false
+  1       1     A_1^\prime 2       1     E^\prime     (\mathrm{V}; \pi \rightarrow \pi^\star) 7.65          _              _            false
+  1       1     A_1^\prime 1       3     A_2^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star)   4.29          _              _            false
+  1       1     A_1^\prime 1       3     E^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star)   4.42          _              _            false
+  1       1     A_1^\prime 1       3     A_1^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star)   4.59          _              _            false
+  1       1     A_1^\prime 1       3     A_1^\prime   (\mathrm{V}; \pi \rightarrow \pi^\star) 5.10          _              _            false
+  1       1     A_1^\prime 1       3     E^\prime     (\mathrm{V}; \pi \rightarrow \pi^\star) 5.82          _              _            false
+  1       1     A_1^\prime 1       3     A_2^\prime   (\mathrm{V}; (\pi \rightarrow \pi^\star) 6.63          _              _            false
diff --git a/static/data/abs/triazine_CC2_aug-cc-pVTZ.dat b/static/data/abs/triazine_CC2_aug-cc-pVTZ.dat
index e21062c5..38bb37a1 100644
--- a/static/data/abs/triazine_CC2_aug-cc-pVTZ.dat
+++ b/static/data/abs/triazine_CC2_aug-cc-pVTZ.dat
@@ -8,17 +8,17 @@
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
 #######################  #######################  ########################################  ############# ####### ################### ##############
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
-  1       1     A_1        1       1     A_1^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star)   4.64          _              _            false
-  1       1     A_1        1       1     A_2^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star)   4.75          _              _            false
-  1       1     A_1        1       1     E^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star)   4.72          _              _            false
-  1       1     A_1        1       1     A_2^\prime   (\mathrm{V}; \pi \rightarrow \pi^\star) 5.89          _              _            false
-  1       1     A_1        1       1     A_1^\prime   (\mathrm{V}; \pi \rightarrow \pi^\star) 7.32          _              _            false
-  1       1     A_1        1       1     E^\prime     (\mathrm{R}; n \rightarrow 3s)          6.87          _              _            false
-  1       1     A_1        2       1     E^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star)   7.71          _              _            false
-  1       1     A_1        2       1     E^\prime     (\mathrm{V}; \pi \rightarrow \pi^\star) 7.63          _              _            false
-  1       1     A_1        1       3     A_2^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star)   4.32          _              _            false
-  1       1     A_1        1       3     E^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star)   4.46          _              _            false
-  1       1     A_1        1       3     A_1^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star)   4.65          _              _            false
-  1       1     A_1        1       3     A_1^\prime   (\mathrm{V}; \pi \rightarrow \pi^\star) 5.12          _              _            false
-  1       1     A_1        1       3     E^\prime     (\mathrm{V}; \pi \rightarrow \pi^\star) 5.88          _              _            false
-  1       1     A_1        1       3     A_2^\prime   (\mathrm{V}; (\pi \rightarrow \pi^\star) 6.76          _              _            false
+  1       1     A_1^\prime 1       1     A_1^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star)   4.64          _              _            false
+  1       1     A_1^\prime 1       1     A_2^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star)   4.75          _              _            false
+  1       1     A_1^\prime 1       1     E^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star)   4.72          _              _            false
+  1       1     A_1^\prime 1       1     A_2^\prime   (\mathrm{V}; \pi \rightarrow \pi^\star) 5.89          _              _            false
+  1       1     A_1^\prime 2       1     A_1^\prime   (\mathrm{V}; \pi \rightarrow \pi^\star) 7.32          _              _            false
+  1       1     A_1^\prime 1       1     E^\prime     (\mathrm{R}; n \rightarrow 3s)          6.87          _              _            false
+  1       1     A_1^\prime 2       1     E^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star)   7.71          _              _            false
+  1       1     A_1^\prime 2       1     E^\prime     (\mathrm{V}; \pi \rightarrow \pi^\star) 7.63          _              _            false
+  1       1     A_1^\prime 1       3     A_2^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star)   4.32          _              _            false
+  1       1     A_1^\prime 1       3     E^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star)   4.46          _              _            false
+  1       1     A_1^\prime 1       3     A_1^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star)   4.65          _              _            false
+  1       1     A_1^\prime 1       3     A_1^\prime   (\mathrm{V}; \pi \rightarrow \pi^\star) 5.12          _              _            false
+  1       1     A_1^\prime 1       3     E^\prime     (\mathrm{V}; \pi \rightarrow \pi^\star) 5.88          _              _            false
+  1       1     A_1^\prime 1       3     A_2^\prime   (\mathrm{V}; (\pi \rightarrow \pi^\star) 6.76          _              _            false
diff --git a/static/data/abs/triazine_CC3(FC)_6-31+G(d).dat b/static/data/abs/triazine_CC3(FC)_6-31+G(d).dat
index a54f0f70..0d460b0b 100644
--- a/static/data/abs/triazine_CC3(FC)_6-31+G(d).dat
+++ b/static/data/abs/triazine_CC3(FC)_6-31+G(d).dat
@@ -8,17 +8,17 @@
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
 #######################  #######################  ########################################  ############# ####### ################### ##############
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
-  1       1     A_1        1       1     A_1^{\prime\prime} (n \rightarrow \pi^\star)               4.85          _              _            false
-  1       1     A_1        1       1     A_2^{\prime\prime} (n \rightarrow \pi^\star)               4.84          _              _            false
-  1       1     A_1        1       1     E^{\prime\prime} (n \rightarrow \pi^\star)               4.89          _              _            false
-  1       1     A_1        1       1     A_2^\prime   (\pi \rightarrow \pi^\star)             5.84          _              _            false
-  1       1     A_1        1       1     A_1^\prime   (\pi \rightarrow \pi^\star)             7.45          _              _            false
-  1       1     A_1        1       1     E^\prime     (n \rightarrow 3s)                      7.44          _              _            false
-  1       1     A_1        2       1     E^{\prime\prime} (n \rightarrow \pi^\star)               7.89          _              _            false
-  1       1     A_1        2       1     E^\prime     (\pi \rightarrow \pi^\star)             8.12          _              _            false
-  1       1     A_1        1       3     A_2^{\prime\prime} (n \rightarrow \pi^\star)               4.40          _              _            false
-  1       1     A_1        1       3     E^{\prime\prime} (n \rightarrow \pi^\star)               4.59          _              _            false
-  1       1     A_1        1       3     A_1^{\prime\prime} (n \rightarrow \pi^\star)               4.87          _              _            false
-  1       1     A_1        1       3     A_1^\prime   (\pi \rightarrow \pi^\star)             4.88          _              _            false
-  1       1     A_1        1       3     E^\prime     (\pi \rightarrow \pi^\star)             5.70          _              _            false
-  1       1     A_1        1       3     A_2^\prime   (\pi \rightarrow \pi^\star)             6.85          _              _            false
+  1       1     A_1^\prime 1       1     A_1^{\prime\prime} (n \rightarrow \pi^\star)               4.85          _              _            false
+  1       1     A_1^\prime 1       1     A_2^{\prime\prime} (n \rightarrow \pi^\star)               4.84          _              _            false
+  1       1     A_1^\prime 1       1     E^{\prime\prime} (n \rightarrow \pi^\star)               4.89          _              _            false
+  1       1     A_1^\prime 1       1     A_2^\prime   (\pi \rightarrow \pi^\star)             5.84          _              _            false
+  1       1     A_1^\prime 2       1     A_1^\prime   (\pi \rightarrow \pi^\star)             7.45          _              _            false
+  1       1     A_1^\prime 1       1     E^\prime     (n \rightarrow 3s)                      7.44          _              _            false
+  1       1     A_1^\prime 2       1     E^{\prime\prime} (n \rightarrow \pi^\star)               7.89          _              _            false
+  1       1     A_1^\prime 2       1     E^\prime     (\pi \rightarrow \pi^\star)             8.12          _              _            false
+  1       1     A_1^\prime 1       3     A_2^{\prime\prime} (n \rightarrow \pi^\star)               4.40          _              _            false
+  1       1     A_1^\prime 1       3     E^{\prime\prime} (n \rightarrow \pi^\star)               4.59          _              _            false
+  1       1     A_1^\prime 1       3     A_1^{\prime\prime} (n \rightarrow \pi^\star)               4.87          _              _            false
+  1       1     A_1^\prime 1       3     A_1^\prime   (\pi \rightarrow \pi^\star)             4.88          _              _            false
+  1       1     A_1^\prime 1       3     E^\prime     (\pi \rightarrow \pi^\star)             5.70          _              _            false
+  1       1     A_1^\prime 1       3     A_2^\prime   (\pi \rightarrow \pi^\star)             6.85          _              _            false
diff --git a/static/data/abs/triazine_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/triazine_CC3(FC)_aug-cc-pVDZ.dat
index c0b34677..6a044661 100644
--- a/static/data/abs/triazine_CC3(FC)_aug-cc-pVDZ.dat
+++ b/static/data/abs/triazine_CC3(FC)_aug-cc-pVDZ.dat
@@ -8,17 +8,17 @@
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
 #######################  #######################  ########################################  ############# ####### ################### ##############
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
-  1       1     A_1        1       1     A_1^{\prime\prime} (n \rightarrow \pi^\star)               4.76          _              _            false
-  1       1     A_1        1       1     A_2^{\prime\prime} (n \rightarrow \pi^\star)               4.78          _              _            false
-  1       1     A_1        1       1     E^{\prime\prime} (n \rightarrow \pi^\star)               4.82          _              _            false
-  1       1     A_1        1       1     A_2^\prime   (\pi \rightarrow \pi^\star)             5.81          _              _            false
-  1       1     A_1        1       1     A_1^\prime   (\pi \rightarrow \pi^\star)             7.31          _              _            false
-  1       1     A_1        1       1     E^\prime     (n \rightarrow 3s)                      7.24          _              _            false
-  1       1     A_1        2       1     E^{\prime\prime} (n \rightarrow \pi^\star)               7.82          _              _            false
-  1       1     A_1        2       1     E^\prime     (\pi \rightarrow \pi^\star)             7.97          _              _            false
-  1       1     A_1        1       3     A_2^{\prime\prime} (n \rightarrow \pi^\star)               4.35          _              _            false
-  1       1     A_1        1       3     E^{\prime\prime} (n \rightarrow \pi^\star)               4.52          _              _            false
-  1       1     A_1        1       3     A_1^{\prime\prime} (n \rightarrow \pi^\star)               4.78          _              _            false
-  1       1     A_1        1       3     A_1^\prime   (\pi \rightarrow \pi^\star)             4.88          _              _            false
-  1       1     A_1        1       3     E^\prime     (\pi \rightarrow \pi^\star)             5.64          _              _            false
-  1       1     A_1        1       3     A_2^\prime   (\pi \rightarrow \pi^\star)             6.69          _              _            false
+  1       1     A_1^\prime 1       1     A_1^{\prime\prime} (n \rightarrow \pi^\star)               4.76          _              _            false
+  1       1     A_1^\prime 1       1     A_2^{\prime\prime} (n \rightarrow \pi^\star)               4.78          _              _            false
+  1       1     A_1^\prime 1       1     E^{\prime\prime} (n \rightarrow \pi^\star)               4.82          _              _            false
+  1       1     A_1^\prime 1       1     A_2^\prime   (\pi \rightarrow \pi^\star)             5.81          _              _            false
+  1       1     A_1^\prime 2       1     A_1^\prime   (\pi \rightarrow \pi^\star)             7.31          _              _            false
+  1       1     A_1^\prime 1       1     E^\prime     (n \rightarrow 3s)                      7.24          _              _            false
+  1       1     A_1^\prime 2       1     E^{\prime\prime} (n \rightarrow \pi^\star)               7.82          _              _            false
+  1       1     A_1^\prime 2       1     E^\prime     (\pi \rightarrow \pi^\star)             7.97          _              _            false
+  1       1     A_1^\prime 1       3     A_2^{\prime\prime} (n \rightarrow \pi^\star)               4.35          _              _            false
+  1       1     A_1^\prime 1       3     E^{\prime\prime} (n \rightarrow \pi^\star)               4.52          _              _            false
+  1       1     A_1^\prime 1       3     A_1^{\prime\prime} (n \rightarrow \pi^\star)               4.78          _              _            false
+  1       1     A_1^\prime 1       3     A_1^\prime   (\pi \rightarrow \pi^\star)             4.88          _              _            false
+  1       1     A_1^\prime 1       3     E^\prime     (\pi \rightarrow \pi^\star)             5.64          _              _            false
+  1       1     A_1^\prime 1       3     A_2^\prime   (\pi \rightarrow \pi^\star)             6.69          _              _            false
diff --git a/static/data/abs/triazine_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/triazine_CC3(FC)_aug-cc-pVQZ.dat
index 57641855..d7d2243c 100644
--- a/static/data/abs/triazine_CC3(FC)_aug-cc-pVQZ.dat
+++ b/static/data/abs/triazine_CC3(FC)_aug-cc-pVQZ.dat
@@ -8,17 +8,17 @@
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
 #######################  #######################  ########################################  ############# ####### ################### ##############
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
-  1       1     A_1        1       1     A_1^{\prime\prime} (n \rightarrow \pi^\star)               4.74          _              _            false
-  1       1     A_1        1       1     A_2^{\prime\prime} (n \rightarrow \pi^\star)               4.74          _              _            false
-  1       1     A_1        1       1     E^{\prime\prime} (n \rightarrow \pi^\star)               4.79          _              _            false
-  1       1     A_1        1       1     A_2^\prime   (\pi \rightarrow \pi^\star)             5.78          _              _            false
-  1       1     A_1        1       1     A_1^\prime   (\pi \rightarrow \pi^\star)             7.23          _              _            false
-  1       1     A_1        1       1     E^\prime     (n \rightarrow 3s)                      7.39          _              _            false
-  1       1     A_1        2       1     E^{\prime\prime} (n \rightarrow \pi^\star)               7.78          _              _            false
-  1       1     A_1        2       1     E^\prime     (\pi \rightarrow \pi^\star)             7.92          _              _            false
-  1       1     A_1        1       3     A_2^{\prime\prime} (n \rightarrow \pi^\star)               4.34          _              _            false
-  1       1     A_1        1       3     E^{\prime\prime} (n \rightarrow \pi^\star)               4.51          _              _            false
-  1       1     A_1        1       3     A_1^{\prime\prime} (n \rightarrow \pi^\star)               4.76          _              _            false
-  1       1     A_1        1       3     A_1^\prime   (\pi \rightarrow \pi^\star)             4.89          _              _            false
-  1       1     A_1        1       3     E^\prime     (\pi \rightarrow \pi^\star)             5.61          _              _            false
-  1       1     A_1        1       3     A_2^\prime   (\pi \rightarrow \pi^\star)             6.62          _              _            false
+  1       1     A_1^\prime 1       1     A_1^{\prime\prime} (n \rightarrow \pi^\star)               4.74          _              _            false
+  1       1     A_1^\prime 1       1     A_2^{\prime\prime} (n \rightarrow \pi^\star)               4.74          _              _            false
+  1       1     A_1^\prime 1       1     E^{\prime\prime} (n \rightarrow \pi^\star)               4.79          _              _            false
+  1       1     A_1^\prime 1       1     A_2^\prime   (\pi \rightarrow \pi^\star)             5.78          _              _            false
+  1       1     A_1^\prime 2       1     A_1^\prime   (\pi \rightarrow \pi^\star)             7.23          _              _            false
+  1       1     A_1^\prime 1       1     E^\prime     (n \rightarrow 3s)                      7.39          _              _            false
+  1       1     A_1^\prime 2       1     E^{\prime\prime} (n \rightarrow \pi^\star)               7.78          _              _            false
+  1       1     A_1^\prime 2       1     E^\prime     (\pi \rightarrow \pi^\star)             7.92          _              _            false
+  1       1     A_1^\prime 1       3     A_2^{\prime\prime} (n \rightarrow \pi^\star)               4.34          _              _            false
+  1       1     A_1^\prime 1       3     E^{\prime\prime} (n \rightarrow \pi^\star)               4.51          _              _            false
+  1       1     A_1^\prime 1       3     A_1^{\prime\prime} (n \rightarrow \pi^\star)               4.76          _              _            false
+  1       1     A_1^\prime 1       3     A_1^\prime   (\pi \rightarrow \pi^\star)             4.89          _              _            false
+  1       1     A_1^\prime 1       3     E^\prime     (\pi \rightarrow \pi^\star)             5.61          _              _            false
+  1       1     A_1^\prime 1       3     A_2^\prime   (\pi \rightarrow \pi^\star)             6.62          _              _            false
diff --git a/static/data/abs/triazine_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/triazine_CC3(FC)_aug-cc-pVTZ.dat
index aacf5a1f..8b210b97 100644
--- a/static/data/abs/triazine_CC3(FC)_aug-cc-pVTZ.dat
+++ b/static/data/abs/triazine_CC3(FC)_aug-cc-pVTZ.dat
@@ -8,17 +8,17 @@
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
 #######################  #######################  ########################################  ############# ####### ################### ##############
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
-  1       1     A_1        1       1     A_1^{\prime\prime} (n \rightarrow \pi^\star)               4.73          _              _            false
-  1       1     A_1        1       1     A_2^{\prime\prime} (n \rightarrow \pi^\star)               4.74          _              _            false
-  1       1     A_1        1       1     E^{\prime\prime} (n \rightarrow \pi^\star)               4.78          _              _            false
-  1       1     A_1        1       1     A_2^\prime   (\pi \rightarrow \pi^\star)             5.78          _              _            false
-  1       1     A_1        1       1     A_1^\prime   (\pi \rightarrow \pi^\star)             7.24          _              _            false
-  1       1     A_1        1       1     E^\prime     (n \rightarrow 3s)                      7.35          _              _            false
-  1       1     A_1        2       1     E^{\prime\prime} (n \rightarrow \pi^\star)               7.79          _              _            false
-  1       1     A_1        2       1     E^\prime     (\pi \rightarrow \pi^\star)             7.92          _              _            false
-  1       1     A_1        1       3     A_2^{\prime\prime} (n \rightarrow \pi^\star)               4.33          _              _            false
-  1       1     A_1        1       3     E^{\prime\prime} (n \rightarrow \pi^\star)               4.51          _              _            false
-  1       1     A_1        1       3     A_1^{\prime\prime} (n \rightarrow \pi^\star)               4.75          _              _            false
-  1       1     A_1        1       3     A_1^\prime   (\pi \rightarrow \pi^\star)             4.88          _              _            false
-  1       1     A_1        1       3     E^\prime     (\pi \rightarrow \pi^\star)             5.61          _              _            false
-  1       1     A_1        1       3     A_2^\prime   (\pi \rightarrow \pi^\star)             6.63          _              _            false
+  1       1     A_1^\prime 1       1     A_1^{\prime\prime} (n \rightarrow \pi^\star)               4.73          _              _            false
+  1       1     A_1^\prime 1       1     A_2^{\prime\prime} (n \rightarrow \pi^\star)               4.74          _              _            false
+  1       1     A_1^\prime 1       1     E^{\prime\prime} (n \rightarrow \pi^\star)               4.78          _              _            false
+  1       1     A_1^\prime 1       1     A_2^\prime   (\pi \rightarrow \pi^\star)             5.78          _              _            false
+  1       1     A_1^\prime 2       1     A_1^\prime   (\pi \rightarrow \pi^\star)             7.24          _              _            false
+  1       1     A_1^\prime 1       1     E^\prime     (n \rightarrow 3s)                      7.35          _              _            false
+  1       1     A_1^\prime 2       1     E^{\prime\prime} (n \rightarrow \pi^\star)               7.79          _              _            false
+  1       1     A_1^\prime 2       1     E^\prime     (\pi \rightarrow \pi^\star)             7.92          _              _            false
+  1       1     A_1^\prime 1       3     A_2^{\prime\prime} (n \rightarrow \pi^\star)               4.33          _              _            false
+  1       1     A_1^\prime 1       3     E^{\prime\prime} (n \rightarrow \pi^\star)               4.51          _              _            false
+  1       1     A_1^\prime 1       3     A_1^{\prime\prime} (n \rightarrow \pi^\star)               4.75          _              _            false
+  1       1     A_1^\prime 1       3     A_1^\prime   (\pi \rightarrow \pi^\star)             4.88          _              _            false
+  1       1     A_1^\prime 1       3     E^\prime     (\pi \rightarrow \pi^\star)             5.61          _              _            false
+  1       1     A_1^\prime 1       3     A_2^\prime   (\pi \rightarrow \pi^\star)             6.63          _              _            false
diff --git a/static/data/abs/triazine_CC3_6-31+G(d).dat b/static/data/abs/triazine_CC3_6-31+G(d).dat
index 668e67d5..34ae7382 100644
--- a/static/data/abs/triazine_CC3_6-31+G(d).dat
+++ b/static/data/abs/triazine_CC3_6-31+G(d).dat
@@ -8,17 +8,17 @@
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
 #######################  #######################  ########################################  ############# ####### ################### ##############
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
-  1       1     A_1        1       1     A_1^{\prime\prime} (n \rightarrow \pi^\star)               4.85          _              _            false
-  1       1     A_1        1       1     A_2^{\prime\prime} (n \rightarrow \pi^\star)               4.84          _              _            false
-  1       1     A_1        1       1     E^{\prime\prime} (n \rightarrow \pi^\star)               4.89          _              _            false
-  1       1     A_1        1       1     A_2^\prime   (\pi \rightarrow \pi^\star)             5.84          _              _            false
-  1       1     A_1        1       1     A_1^\prime   (\pi \rightarrow \pi^\star)             7.45          _              _            false
-  1       1     A_1        1       1     E^\prime     (n \rightarrow 3s)                      7.44          _              _            false
-  1       1     A_1        2       1     E^{\prime\prime} (n \rightarrow \pi^\star)               7.89          _              _            false
-  1       1     A_1        2       1     E^\prime     (\pi \rightarrow \pi^\star)             8.12          _              _            false
-  1       1     A_1        1       3     A_2^{\prime\prime} (n \rightarrow \pi^\star)               4.40          _              _            false
-  1       1     A_1        1       3     E^{\prime\prime} (n \rightarrow \pi^\star)               4.59          _              _            false
-  1       1     A_1        1       3     A_1^{\prime\prime} (n \rightarrow \pi^\star)               4.87          _              _            false
-  1       1     A_1        1       3     A_1^\prime   (\pi \rightarrow \pi^\star)             4.88          _              _            false
-  1       1     A_1        1       3     E^\prime     (\pi \rightarrow \pi^\star)             5.70          _              _            false
-  1       1     A_1        1       3     A_2^\prime   (\pi \rightarrow \pi^\star)             6.85          _              _            false
+  1       1     A_1^\prime 1       1     A_1^{\prime\prime} (n \rightarrow \pi^\star)               4.85          _              _            false
+  1       1     A_1^\prime 1       1     A_2^{\prime\prime} (n \rightarrow \pi^\star)               4.84          _              _            false
+  1       1     A_1^\prime 1       1     E^{\prime\prime} (n \rightarrow \pi^\star)               4.89          _              _            false
+  1       1     A_1^\prime 1       1     A_2^\prime   (\pi \rightarrow \pi^\star)             5.84          _              _            false
+  1       1     A_1^\prime 2       1     A_1^\prime   (\pi \rightarrow \pi^\star)             7.45          _              _            false
+  1       1     A_1^\prime 1       1     E^\prime     (n \rightarrow 3s)                      7.44          _              _            false
+  1       1     A_1^\prime 2       1     E^{\prime\prime} (n \rightarrow \pi^\star)               7.89          _              _            false
+  1       1     A_1^\prime 2       1     E^\prime     (\pi \rightarrow \pi^\star)             8.12          _              _            false
+  1       1     A_1^\prime 1       3     A_2^{\prime\prime} (n \rightarrow \pi^\star)               4.40          _              _            false
+  1       1     A_1^\prime 1       3     E^{\prime\prime} (n \rightarrow \pi^\star)               4.59          _              _            false
+  1       1     A_1^\prime 1       3     A_1^{\prime\prime} (n \rightarrow \pi^\star)               4.87          _              _            false
+  1       1     A_1^\prime 1       3     A_1^\prime   (\pi \rightarrow \pi^\star)             4.88          _              _            false
+  1       1     A_1^\prime 1       3     E^\prime     (\pi \rightarrow \pi^\star)             5.70          _              _            false
+  1       1     A_1^\prime 1       3     A_2^\prime   (\pi \rightarrow \pi^\star)             6.85          _              _            false
diff --git a/static/data/abs/triazine_CC3_aug-cc-pVDZ.dat b/static/data/abs/triazine_CC3_aug-cc-pVDZ.dat
index d9f4df95..785deaac 100644
--- a/static/data/abs/triazine_CC3_aug-cc-pVDZ.dat
+++ b/static/data/abs/triazine_CC3_aug-cc-pVDZ.dat
@@ -8,17 +8,17 @@
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
 #######################  #######################  ########################################  ############# ####### ################### ##############
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
-  1       1     A_1        1       1     A_1^{\prime\prime} (n \rightarrow \pi^\star)               4.76          _              _            false
-  1       1     A_1        1       1     A_2^{\prime\prime} (n \rightarrow \pi^\star)               4.78          _              _            false
-  1       1     A_1        1       1     E^{\prime\prime} (n \rightarrow \pi^\star)               4.82          _              _            false
-  1       1     A_1        1       1     A_2^\prime   (\pi \rightarrow \pi^\star)             5.81          _              _            false
-  1       1     A_1        1       1     A_1^\prime   (\pi \rightarrow \pi^\star)             7.31          _              _            false
-  1       1     A_1        1       1     E^\prime     (n \rightarrow 3s)                      7.24          _              _            false
-  1       1     A_1        2       1     E^{\prime\prime} (n \rightarrow \pi^\star)               7.82          _              _            false
-  1       1     A_1        2       1     E^\prime     (\pi \rightarrow \pi^\star)             7.97          _              _            false
-  1       1     A_1        1       3     A_2^{\prime\prime} (n \rightarrow \pi^\star)               4.35          _              _            false
-  1       1     A_1        1       3     E^{\prime\prime} (n \rightarrow \pi^\star)               4.52          _              _            false
-  1       1     A_1        1       3     A_1^{\prime\prime} (n \rightarrow \pi^\star)               4.78          _              _            false
-  1       1     A_1        1       3     A_1^\prime   (\pi \rightarrow \pi^\star)             4.88          _              _            false
-  1       1     A_1        1       3     E^\prime     (\pi \rightarrow \pi^\star)             5.64          _              _            false
-  1       1     A_1        1       3     A_2^\prime   (\pi \rightarrow \pi^\star)             6.69          _              _            false
+  1       1     A_1^\prime 1       1     A_1^{\prime\prime} (n \rightarrow \pi^\star)               4.76          _              _            false
+  1       1     A_1^\prime 1       1     A_2^{\prime\prime} (n \rightarrow \pi^\star)               4.78          _              _            false
+  1       1     A_1^\prime 1       1     E^{\prime\prime} (n \rightarrow \pi^\star)               4.82          _              _            false
+  1       1     A_1^\prime 1       1     A_2^\prime   (\pi \rightarrow \pi^\star)             5.81          _              _            false
+  1       1     A_1^\prime 2       1     A_1^\prime   (\pi \rightarrow \pi^\star)             7.31          _              _            false
+  1       1     A_1^\prime 1       1     E^\prime     (n \rightarrow 3s)                      7.24          _              _            false
+  1       1     A_1^\prime 2       1     E^{\prime\prime} (n \rightarrow \pi^\star)               7.82          _              _            false
+  1       1     A_1^\prime 2       1     E^\prime     (\pi \rightarrow \pi^\star)             7.97          _              _            false
+  1       1     A_1^\prime 1       3     A_2^{\prime\prime} (n \rightarrow \pi^\star)               4.35          _              _            false
+  1       1     A_1^\prime 1       3     E^{\prime\prime} (n \rightarrow \pi^\star)               4.52          _              _            false
+  1       1     A_1^\prime 1       3     A_1^{\prime\prime} (n \rightarrow \pi^\star)               4.78          _              _            false
+  1       1     A_1^\prime 1       3     A_1^\prime   (\pi \rightarrow \pi^\star)             4.88          _              _            false
+  1       1     A_1^\prime 1       3     E^\prime     (\pi \rightarrow \pi^\star)             5.64          _              _            false
+  1       1     A_1^\prime 1       3     A_2^\prime   (\pi \rightarrow \pi^\star)             6.69          _              _            false
diff --git a/static/data/abs/triazine_CC3_aug-cc-pVTZ.dat b/static/data/abs/triazine_CC3_aug-cc-pVTZ.dat
index 20ee8966..2f91d807 100644
--- a/static/data/abs/triazine_CC3_aug-cc-pVTZ.dat
+++ b/static/data/abs/triazine_CC3_aug-cc-pVTZ.dat
@@ -8,17 +8,17 @@
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
 #######################  #######################  ########################################  ############# ####### ################### ##############
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
-  1       1     A_1        1       1     A_1^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star)   4.73          _              _            false
-  1       1     A_1        1       1     A_2^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star)   4.74          _              _            false
-  1       1     A_1        1       1     E^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star)   4.78          _              _            false
-  1       1     A_1        1       1     A_2^\prime   (\mathrm{V}; \pi \rightarrow \pi^\star) 5.78          _              _            false
-  1       1     A_1        1       1     A_1^\prime   (\mathrm{V}; \pi \rightarrow \pi^\star) 7.24          _              _            false
-  1       1     A_1        1       1     E^\prime     (\mathrm{R}; n \rightarrow 3s)          7.35          _              _            false
-  1       1     A_1        2       1     E^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star)   7.79          _              _            false
-  1       1     A_1        2       1     E^\prime     (\mathrm{V}; \pi \rightarrow \pi^\star) 7.92          _              _            false
-  1       1     A_1        1       3     A_2^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star)   4.33          _              _            false
-  1       1     A_1        1       3     E^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star)   4.51          _              _            false
-  1       1     A_1        1       3     A_1^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star)   4.75          _              _            false
-  1       1     A_1        1       3     A_1^\prime   (\mathrm{V}; \pi \rightarrow \pi^\star) 4.88          _              _            false
-  1       1     A_1        1       3     E^\prime     (\mathrm{V}; \pi \rightarrow \pi^\star) 5.61          _              _            false
-  1       1     A_1        1       3     A_2^\prime   (\mathrm{V}; (\pi \rightarrow \pi^\star) 6.63          _              _            false
+  1       1     A_1^\prime 1       1     A_1^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star)   4.73          _              _            false
+  1       1     A_1^\prime 1       1     A_2^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star)   4.74          _              _            false
+  1       1     A_1^\prime 1       1     E^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star)   4.78          _              _            false
+  1       1     A_1^\prime 1       1     A_2^\prime   (\mathrm{V}; \pi \rightarrow \pi^\star) 5.78          _              _            false
+  1       1     A_1^\prime 2       1     A_1^\prime   (\mathrm{V}; \pi \rightarrow \pi^\star) 7.24          _              _            false
+  1       1     A_1^\prime 1       1     E^\prime     (\mathrm{R}; n \rightarrow 3s)          7.35          _              _            false
+  1       1     A_1^\prime 2       1     E^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star)   7.79          _              _            false
+  1       1     A_1^\prime 2       1     E^\prime     (\mathrm{V}; \pi \rightarrow \pi^\star) 7.92          _              _            false
+  1       1     A_1^\prime 1       3     A_2^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star)   4.33          _              _            false
+  1       1     A_1^\prime 1       3     E^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star)   4.51          _              _            false
+  1       1     A_1^\prime 1       3     A_1^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star)   4.75          _              _            false
+  1       1     A_1^\prime 1       3     A_1^\prime   (\mathrm{V}; \pi \rightarrow \pi^\star) 4.88          _              _            false
+  1       1     A_1^\prime 1       3     E^\prime     (\mathrm{V}; \pi \rightarrow \pi^\star) 5.61          _              _            false
+  1       1     A_1^\prime 1       3     A_2^\prime   (\mathrm{V}; (\pi \rightarrow \pi^\star) 6.63          _              _            false
diff --git a/static/data/abs/triazine_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/triazine_CCSDR(3)_aug-cc-pVTZ.dat
index 3cc6dce4..7e07585b 100644
--- a/static/data/abs/triazine_CCSDR(3)_aug-cc-pVTZ.dat
+++ b/static/data/abs/triazine_CCSDR(3)_aug-cc-pVTZ.dat
@@ -8,11 +8,11 @@
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
 #######################  #######################  ########################################  ############# ####### ################### ##############
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
-  1       1     A_1        1       1     A_1^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star)   4.77          _              _            false
-  1       1     A_1        1       1     A_2^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star)   4.82          _              _            false
-  1       1     A_1        1       1     E^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star)   4.84          _              _            false
-  1       1     A_1        1       1     A_2^\prime   (\mathrm{V}; \pi \rightarrow \pi^\star) 5.85          _              _            false
-  1       1     A_1        1       1     A_1^\prime   (\mathrm{V}; \pi \rightarrow \pi^\star) 7.28          _              _            false
-  1       1     A_1        1       1     E^\prime     (\mathrm{R}; n \rightarrow 3s)          7.37          _              _            false
-  1       1     A_1        2       1     E^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star)   7.96          _              _            false
-  1       1     A_1        2       1     E^\prime     (\mathrm{V}; \pi \rightarrow \pi^\star) 7.95          _              _            false
+  1       1     A_1^\prime 1       1     A_1^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star)   4.77          _              _            false
+  1       1     A_1^\prime 1       1     A_2^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star)   4.82          _              _            false
+  1       1     A_1^\prime 1       1     E^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star)   4.84          _              _            false
+  1       1     A_1^\prime 1       1     A_2^\prime   (\mathrm{V}; \pi \rightarrow \pi^\star) 5.85          _              _            false
+  1       1     A_1^\prime 2       1     A_1^\prime   (\mathrm{V}; \pi \rightarrow \pi^\star) 7.28          _              _            false
+  1       1     A_1^\prime 1       1     E^\prime     (\mathrm{R}; n \rightarrow 3s)          7.37          _              _            false
+  1       1     A_1^\prime 2       1     E^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star)   7.96          _              _            false
+  1       1     A_1^\prime 2       1     E^\prime     (\mathrm{V}; \pi \rightarrow \pi^\star) 7.95          _              _            false
diff --git a/static/data/abs/triazine_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/triazine_CCSDT-3_aug-cc-pVTZ.dat
index e9bbfd59..0db82b6d 100644
--- a/static/data/abs/triazine_CCSDT-3_aug-cc-pVTZ.dat
+++ b/static/data/abs/triazine_CCSDT-3_aug-cc-pVTZ.dat
@@ -8,9 +8,9 @@
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
 #######################  #######################  ########################################  ############# ####### ################### ##############
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
-  1       1     A_1        1       1     A_1^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star)   4.80          _              _            false
-  1       1     A_1        1       1     A_2^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star)   4.82          _              _            false
-  1       1     A_1        1       1     E^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star)   4.86          _              _            false
-  1       1     A_1        1       1     A_2^\prime   (\mathrm{V}; \pi \rightarrow \pi^\star) 5.82          _              _            false
-  1       1     A_1        1       1     A_1^\prime   (\mathrm{V}; \pi \rightarrow \pi^\star) 7.27          _              _            false
-  1       1     A_1        1       1     E^\prime     (\mathrm{R}; n \rightarrow 3s)          7.41          _              _            false
+  1       1     A_1^\prime 1       1     A_1^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star)   4.80          _              _            false
+  1       1     A_1^\prime 1       1     A_2^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star)   4.82          _              _            false
+  1       1     A_1^\prime 1       1     E^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star)   4.86          _              _            false
+  1       1     A_1^\prime 1       1     A_2^\prime   (\mathrm{V}; \pi \rightarrow \pi^\star) 5.82          _              _            false
+  1       1     A_1^\prime 2       1     A_1^\prime   (\mathrm{V}; \pi \rightarrow \pi^\star) 7.27          _              _            false
+  1       1     A_1^\prime 1       1     E^\prime     (\mathrm{R}; n \rightarrow 3s)          7.41          _              _            false
diff --git a/static/data/abs/triazine_CCSDT_6-31+G(d).dat b/static/data/abs/triazine_CCSDT_6-31+G(d).dat
index 7de3cc30..3008cff7 100644
--- a/static/data/abs/triazine_CCSDT_6-31+G(d).dat
+++ b/static/data/abs/triazine_CCSDT_6-31+G(d).dat
@@ -8,16 +8,16 @@
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
 #######################  #######################  ########################################  ############# ####### ################### ##############
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
-  1       1     A_1        1       1     A_1^{\prime\prime} (n \rightarrow \pi^\star)               4.84          _              _            false
-  1       1     A_1        1       1     A_2^{\prime\prime} (n \rightarrow \pi^\star)               4.84          _              _            false
-  1       1     A_1        1       1     E^{\prime\prime} (n \rightarrow \pi^\star)               4.89          _              _            false
-  1       1     A_1        1       1     A_2^\prime   (\pi \rightarrow \pi^\star)             5.80          _              _            false
-  1       1     A_1        1       1     A_1^\prime   (\pi \rightarrow \pi^\star)             7.45          _              _            false
-  1       1     A_1        1       1     E^\prime     (n \rightarrow 3s)                      7.41          _              _            false
-  1       1     A_1        2       1     E^{\prime\prime} (n \rightarrow \pi^\star)               7.86          _              _            false
-  1       1     A_1        2       1     E^\prime     (\pi \rightarrow \pi^\star)             8.13          _              _            false
-  1       1     A_1        1       3     A_2^{\prime\prime} (n \rightarrow \pi^\star)               4.40          _              _            false
-  1       1     A_1        1       3     E^{\prime\prime} (n \rightarrow \pi^\star)               4.59          _              _            false
-  1       1     A_1        1       3     A_1^\prime   (\pi \rightarrow \pi^\star)             4.85          _              _            false
-  1       1     A_1        1       3     E^\prime     (\pi \rightarrow \pi^\star)             5.68          _              _            false
-  1       1     A_1        1       3     A_2^\prime   (\pi \rightarrow \pi^\star)             6.84          _              _            false
+  1       1     A_1^\prime 1       1     A_1^{\prime\prime} (n \rightarrow \pi^\star)               4.84          _              _            false
+  1       1     A_1^\prime 1       1     A_2^{\prime\prime} (n \rightarrow \pi^\star)               4.84          _              _            false
+  1       1     A_1^\prime 1       1     E^{\prime\prime} (n \rightarrow \pi^\star)               4.89          _              _            false
+  1       1     A_1^\prime 1       1     A_2^\prime   (\pi \rightarrow \pi^\star)             5.80          _              _            false
+  1       1     A_1^\prime 2       1     A_1^\prime   (\pi \rightarrow \pi^\star)             7.45          _              _            false
+  1       1     A_1^\prime 1       1     E^\prime     (n \rightarrow 3s)                      7.41          _              _            false
+  1       1     A_1^\prime 2       1     E^{\prime\prime} (n \rightarrow \pi^\star)               7.86          _              _            false
+  1       1     A_1^\prime 2       1     E^\prime     (\pi \rightarrow \pi^\star)             8.13          _              _            false
+  1       1     A_1^\prime 1       3     A_2^{\prime\prime} (n \rightarrow \pi^\star)               4.40          _              _            false
+  1       1     A_1^\prime 1       3     E^{\prime\prime} (n \rightarrow \pi^\star)               4.59          _              _            false
+  1       1     A_1^\prime 1       3     A_1^\prime   (\pi \rightarrow \pi^\star)             4.85          _              _            false
+  1       1     A_1^\prime 1       3     E^\prime     (\pi \rightarrow \pi^\star)             5.68          _              _            false
+  1       1     A_1^\prime 1       3     A_2^\prime   (\pi \rightarrow \pi^\star)             6.84          _              _            false
diff --git a/static/data/abs/triazine_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/triazine_CCSDT_aug-cc-pVDZ.dat
index 4ed7bd2b..d87e3ed6 100644
--- a/static/data/abs/triazine_CCSDT_aug-cc-pVDZ.dat
+++ b/static/data/abs/triazine_CCSDT_aug-cc-pVDZ.dat
@@ -8,15 +8,15 @@
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
 #######################  #######################  ########################################  ############# ####### ################### ##############
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
-  1       1     A_1        1       1     A_1^{\prime\prime} (n \rightarrow \pi^\star)               4.74          _              _            false
-  1       1     A_1        1       1     A_2^{\prime\prime} (n \rightarrow \pi^\star)               4.78          _              _            false
-  1       1     A_1        1       1     E^{\prime\prime} (n \rightarrow \pi^\star)               4.81          _              _            false
-  1       1     A_1        1       1     A_2^\prime   (\pi \rightarrow \pi^\star)             5.78          _              _            false
-  1       1     A_1        1       1     A_1^\prime   (\pi \rightarrow \pi^\star)             7.31          _              _            false
-  1       1     A_1        1       1     E^\prime     (n \rightarrow 3s)                      7.21          _              _            false
-  1       1     A_1        2       1     E^{\prime\prime} (n \rightarrow \pi^\star)               7.80          _              _            false
-  1       1     A_1        1       3     A_2^{\prime\prime} (n \rightarrow \pi^\star)               4.35          _              _            false
-  1       1     A_1        1       3     E^{\prime\prime} (n \rightarrow \pi^\star)               4.52          _              _            false
-  1       1     A_1        1       3     A_1^{\prime\prime} (n \rightarrow \pi^\star)               4.76          _              _            false
-  1       1     A_1        1       3     A_1^\prime   (\pi \rightarrow \pi^\star)             4.85          _              _            false
-  1       1     A_1        1       3     A_2^\prime   (\pi \rightarrow \pi^\star)             6.68          _              _            false
+  1       1     A_1^\prime 1       1     A_1^{\prime\prime} (n \rightarrow \pi^\star)               4.74          _              _            false
+  1       1     A_1^\prime 1       1     A_2^{\prime\prime} (n \rightarrow \pi^\star)               4.78          _              _            false
+  1       1     A_1^\prime 1       1     E^{\prime\prime} (n \rightarrow \pi^\star)               4.81          _              _            false
+  1       1     A_1^\prime 1       1     A_2^\prime   (\pi \rightarrow \pi^\star)             5.78          _              _            false
+  1       1     A_1^\prime 2       1     A_1^\prime   (\pi \rightarrow \pi^\star)             7.31          _              _            false
+  1       1     A_1^\prime 1       1     E^\prime     (n \rightarrow 3s)                      7.21          _              _            false
+  1       1     A_1^\prime 2       1     E^{\prime\prime} (n \rightarrow \pi^\star)               7.80          _              _            false
+  1       1     A_1^\prime 1       3     A_2^{\prime\prime} (n \rightarrow \pi^\star)               4.35          _              _            false
+  1       1     A_1^\prime 1       3     E^{\prime\prime} (n \rightarrow \pi^\star)               4.52          _              _            false
+  1       1     A_1^\prime 1       3     A_1^{\prime\prime} (n \rightarrow \pi^\star)               4.76          _              _            false
+  1       1     A_1^\prime 1       3     A_1^\prime   (\pi \rightarrow \pi^\star)             4.85          _              _            false
+  1       1     A_1^\prime 1       3     A_2^\prime   (\pi \rightarrow \pi^\star)             6.68          _              _            false
diff --git a/static/data/abs/triazine_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/triazine_CCSDT_aug-cc-pVTZ.dat
index 2b5dfc64..7a5fd017 100644
--- a/static/data/abs/triazine_CCSDT_aug-cc-pVTZ.dat
+++ b/static/data/abs/triazine_CCSDT_aug-cc-pVTZ.dat
@@ -8,11 +8,11 @@
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
 #######################  #######################  ########################################  ############# ####### ################### ##############
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
-  1       1     A_1        1       1     A_1^{\prime\prime} (n \rightarrow \pi^\star)               4.72          _              _            false
-  1       1     A_1        1       1     A_2^{\prime\prime} (n \rightarrow \pi^\star)               4.75          _              _            false
-  1       1     A_1        1       1     E^{\prime\prime} (n \rightarrow \pi^\star)               4.78          _              _            false
-  1       1     A_1        1       1     A_2^\prime   (\pi \rightarrow \pi^\star)             5.75          _              _            false
-  1       1     A_1        1       1     A_1^\prime   (\pi \rightarrow \pi^\star)             7.24          _              _            false
-  1       1     A_1        1       1     E^\prime     (n \rightarrow 3s)                      7.32          _              _            false
-  1       1     A_1        2       1     E^{\prime\prime} (n \rightarrow \pi^\star)               7.78          _              _            false
-  1       1     A_1        2       1     E^\prime     (\pi \rightarrow \pi^\star)             7.94          _              _            false
+  1       1     A_1^\prime 1       1     A_1^{\prime\prime} (n \rightarrow \pi^\star)               4.72          _              _            false
+  1       1     A_1^\prime 1       1     A_2^{\prime\prime} (n \rightarrow \pi^\star)               4.75          _              _            false
+  1       1     A_1^\prime 1       1     E^{\prime\prime} (n \rightarrow \pi^\star)               4.78          _              _            false
+  1       1     A_1^\prime 1       1     A_2^\prime   (\pi \rightarrow \pi^\star)             5.75          _              _            false
+  1       1     A_1^\prime 2       1     A_1^\prime   (\pi \rightarrow \pi^\star)             7.24          _              _            false
+  1       1     A_1^\prime 1       1     E^\prime     (n \rightarrow 3s)                      7.32          _              _            false
+  1       1     A_1^\prime 2       1     E^{\prime\prime} (n \rightarrow \pi^\star)               7.78          _              _            false
+  1       1     A_1^\prime 2       1     E^\prime     (\pi \rightarrow \pi^\star)             7.94          _              _            false
diff --git a/static/data/abs/triazine_CCSD_aug-cc-pVTZ.dat b/static/data/abs/triazine_CCSD_aug-cc-pVTZ.dat
index 97ce16f9..bc646200 100644
--- a/static/data/abs/triazine_CCSD_aug-cc-pVTZ.dat
+++ b/static/data/abs/triazine_CCSD_aug-cc-pVTZ.dat
@@ -8,17 +8,17 @@
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
 #######################  #######################  ########################################  ############# ####### ################### ##############
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
-  1       1     A_1        1       1     A_1^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star)   4.92          _              _            false
-  1       1     A_1        1       1     A_2^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star)   4.99          _              _            false
-  1       1     A_1        1       1     E^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star)   4.99          _              _            false
-  1       1     A_1        1       1     A_2^\prime   (\mathrm{V}; \pi \rightarrow \pi^\star) 5.91          _              _            false
-  1       1     A_1        1       1     A_1^\prime   (\mathrm{V}; \pi \rightarrow \pi^\star) 7.34          _              _            false
-  1       1     A_1        1       1     E^\prime     (\mathrm{R}; n \rightarrow 3s)          7.45          _              _            false
-  1       1     A_1        2       1     E^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star)   8.13          _              _            false
-  1       1     A_1        2       1     E^\prime     (\mathrm{V}; \pi \rightarrow \pi^\star) 8.14          _              _            false
-  1       1     A_1        1       3     A_2^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star)   4.51          _              _            false
-  1       1     A_1        1       3     E^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star)   4.67          _              _            false
-  1       1     A_1        1       3     A_1^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star)   4.91          _              _            false
-  1       1     A_1        1       3     A_1^\prime   (\mathrm{V}; \pi \rightarrow \pi^\star) 4.74          _              _            false
-  1       1     A_1        1       3     E^\prime     (\mathrm{V}; \pi \rightarrow \pi^\star) 5.70          _              _            false
-  1       1     A_1        1       3     A_2^\prime   (\mathrm{V}; (\pi \rightarrow \pi^\star) 6.59          _              _            false
+  1       1     A_1^\prime 1       1     A_1^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star)   4.92          _              _            false
+  1       1     A_1^\prime 1       1     A_2^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star)   4.99          _              _            false
+  1       1     A_1^\prime 1       1     E^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star)   4.99          _              _            false
+  1       1     A_1^\prime 1       1     A_2^\prime   (\mathrm{V}; \pi \rightarrow \pi^\star) 5.91          _              _            false
+  1       1     A_1^\prime 2       1     A_1^\prime   (\mathrm{V}; \pi \rightarrow \pi^\star) 7.34          _              _            false
+  1       1     A_1^\prime 1       1     E^\prime     (\mathrm{R}; n \rightarrow 3s)          7.45          _              _            false
+  1       1     A_1^\prime 2       1     E^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star)   8.13          _              _            false
+  1       1     A_1^\prime 2       1     E^\prime     (\mathrm{V}; \pi \rightarrow \pi^\star) 8.14          _              _            false
+  1       1     A_1^\prime 1       3     A_2^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star)   4.51          _              _            false
+  1       1     A_1^\prime 1       3     E^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star)   4.67          _              _            false
+  1       1     A_1^\prime 1       3     A_1^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star)   4.91          _              _            false
+  1       1     A_1^\prime 1       3     A_1^\prime   (\mathrm{V}; \pi \rightarrow \pi^\star) 4.74          _              _            false
+  1       1     A_1^\prime 1       3     E^\prime     (\mathrm{V}; \pi \rightarrow \pi^\star) 5.70          _              _            false
+  1       1     A_1^\prime 1       3     A_2^\prime   (\mathrm{V}; (\pi \rightarrow \pi^\star) 6.59          _              _            false
diff --git a/static/data/abs/triazine_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/triazine_CIS(D)_aug-cc-pVTZ.dat
index 12cc23a6..45cf331c 100644
--- a/static/data/abs/triazine_CIS(D)_aug-cc-pVTZ.dat
+++ b/static/data/abs/triazine_CIS(D)_aug-cc-pVTZ.dat
@@ -8,16 +8,16 @@
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
 #######################  #######################  ########################################  ############# ####### ################### ##############
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
-  1       1     A_1        1       1     A_1^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star)   4.59          _              _            false
-  1       1     A_1        1       1     A_2^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star)   4.86          _              _            false
-  1       1     A_1        1       1     E^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star)   4.84          _              _            false
-  1       1     A_1        1       1     A_2^\prime   (\mathrm{V}; \pi \rightarrow \pi^\star) 5.83          _              _            false
-  1       1     A_1        1       1     A_1^\prime   (\mathrm{V}; \pi \rightarrow \pi^\star) 7.39          _              _            false
-  1       1     A_1        1       1     E^\prime     (\mathrm{R}; n \rightarrow 3s)          7.83          _              _            false
-  1       1     A_1        2       1     E^\prime     (\mathrm{V}; \pi \rightarrow \pi^\star) 7.84          _              _            false
-  1       1     A_1        1       3     A_2^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star)   4.52          _              _            false
-  1       1     A_1        1       3     E^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star)   4.71          _              _            false
-  1       1     A_1        1       3     A_1^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star)   4.65          _              _            false
-  1       1     A_1        1       3     A_1^\prime   (\mathrm{V}; \pi \rightarrow \pi^\star) 5.27          _              _            false
-  1       1     A_1        1       3     E^\prime     (\mathrm{V}; \pi \rightarrow \pi^\star) 5.91          _              _            false
-  1       1     A_1        1       3     A_2^\prime   (\mathrm{V}; (\pi \rightarrow \pi^\star) 6.71          _              _            false
+  1       1     A_1^\prime 1       1     A_1^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star)   4.59          _              _            false
+  1       1     A_1^\prime 1       1     A_2^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star)   4.86          _              _            false
+  1       1     A_1^\prime 1       1     E^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star)   4.84          _              _            false
+  1       1     A_1^\prime 1       1     A_2^\prime   (\mathrm{V}; \pi \rightarrow \pi^\star) 5.83          _              _            false
+  1       1     A_1^\prime 2       1     A_1^\prime   (\mathrm{V}; \pi \rightarrow \pi^\star) 7.39          _              _            false
+  1       1     A_1^\prime 1       1     E^\prime     (\mathrm{R}; n \rightarrow 3s)          7.83          _              _            false
+  1       1     A_1^\prime 2       1     E^\prime     (\mathrm{V}; \pi \rightarrow \pi^\star) 7.84          _              _            false
+  1       1     A_1^\prime 1       3     A_2^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star)   4.52          _              _            false
+  1       1     A_1^\prime 1       3     E^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star)   4.71          _              _            false
+  1       1     A_1^\prime 1       3     A_1^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star)   4.65          _              _            false
+  1       1     A_1^\prime 1       3     A_1^\prime   (\mathrm{V}; \pi \rightarrow \pi^\star) 5.27          _              _            false
+  1       1     A_1^\prime 1       3     E^\prime     (\mathrm{V}; \pi \rightarrow \pi^\star) 5.91          _              _            false
+  1       1     A_1^\prime 1       3     A_2^\prime   (\mathrm{V}; (\pi \rightarrow \pi^\star) 6.71          _              _            false
diff --git a/static/data/abs/triazine_NEVPT2_aug-cc-pVTZ.dat b/static/data/abs/triazine_NEVPT2_aug-cc-pVTZ.dat
index 78980b98..cae73bc1 100644
--- a/static/data/abs/triazine_NEVPT2_aug-cc-pVTZ.dat
+++ b/static/data/abs/triazine_NEVPT2_aug-cc-pVTZ.dat
@@ -8,17 +8,17 @@
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
 #######################  #######################  ########################################  ############# ####### ################### ##############
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
-  1       1     A_1        1       1     A_1^{\prime\prime} (n \rightarrow \pi^\star)               4.61          _              _            false
-  1       1     A_1        1       1     A_2^{\prime\prime} (n \rightarrow \pi^\star)               4.89          _              _            false
-  1       1     A_1        1       1     E^{\prime\prime} (n \rightarrow \pi^\star)               4.88          _              _            false
-  1       1     A_1        1       1     A_2^\prime   (\pi \rightarrow \pi^\star)             5.95          _              _            false
-  1       1     A_1        1       1     A_1^\prime   (\pi \rightarrow \pi^\star)             7.30          _              _            false
-  1       1     A_1        1       1     E^\prime     (n \rightarrow 3s)                      7.45          _              _            false
-  1       1     A_1        2       1     E^{\prime\prime} (n \rightarrow \pi^\star)               7.98          _              _            false
-  1       1     A_1        2       1     E^\prime     (\pi \rightarrow \pi^\star)             8.34          _              _            false
-  1       1     A_1        1       3     A_2^{\prime\prime} (n \rightarrow \pi^\star)               4.51          _              _            false
-  1       1     A_1        1       3     E^{\prime\prime} (n \rightarrow \pi^\star)               4.61          _              _            false
-  1       1     A_1        1       3     A_1^{\prime\prime} (n \rightarrow \pi^\star)               4.71          _              _            false
-  1       1     A_1        1       3     A_1^\prime   (\pi \rightarrow \pi^\star)             5.05          _              _            false
-  1       1     A_1        1       3     E^\prime     (\pi \rightarrow \pi^\star)             5.73          _              _            false
-  1       1     A_1        1       3     A_2^\prime   (\pi \rightarrow \pi^\star)             6.36          _              _            false
+  1       1     A_1^\prime 1       1     A_1^{\prime\prime} (n \rightarrow \pi^\star)               4.61          _              _            false
+  1       1     A_1^\prime 1       1     A_2^{\prime\prime} (n \rightarrow \pi^\star)               4.89          _              _            false
+  1       1     A_1^\prime 1       1     E^{\prime\prime} (n \rightarrow \pi^\star)               4.88          _              _            false
+  1       1     A_1^\prime 1       1     A_2^\prime   (\pi \rightarrow \pi^\star)             5.95          _              _            false
+  1       1     A_1^\prime 2       1     A_1^\prime   (\pi \rightarrow \pi^\star)             7.30          _              _            false
+  1       1     A_1^\prime 1       1     E^\prime     (n \rightarrow 3s)                      7.45          _              _            false
+  1       1     A_1^\prime 2       1     E^{\prime\prime} (n \rightarrow \pi^\star)               7.98          _              _            false
+  1       1     A_1^\prime 2       1     E^\prime     (\pi \rightarrow \pi^\star)             8.34          _              _            false
+  1       1     A_1^\prime 1       3     A_2^{\prime\prime} (n \rightarrow \pi^\star)               4.51          _              _            false
+  1       1     A_1^\prime 1       3     E^{\prime\prime} (n \rightarrow \pi^\star)               4.61          _              _            false
+  1       1     A_1^\prime 1       3     A_1^{\prime\prime} (n \rightarrow \pi^\star)               4.71          _              _            false
+  1       1     A_1^\prime 1       3     A_1^\prime   (\pi \rightarrow \pi^\star)             5.05          _              _            false
+  1       1     A_1^\prime 1       3     E^\prime     (\pi \rightarrow \pi^\star)             5.73          _              _            false
+  1       1     A_1^\prime 1       3     A_2^\prime   (\pi \rightarrow \pi^\star)             6.36          _              _            false
diff --git a/static/data/abs/triazine_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/triazine_STEOM-CCSD_aug-cc-pVTZ.dat
index a34a1296..98803985 100644
--- a/static/data/abs/triazine_STEOM-CCSD_aug-cc-pVTZ.dat
+++ b/static/data/abs/triazine_STEOM-CCSD_aug-cc-pVTZ.dat
@@ -8,13 +8,13 @@
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
 #######################  #######################  ########################################  ############# ####### ################### ##############
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
-  1       1     A_1        1       1     A_1^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star)   4.62          _              _            false
-  1       1     A_1        1       1     A_2^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star)   4.76          _              _            false
-  1       1     A_1        1       1     E^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star)   4.74          _              _            false
-  1       1     A_1        1       1     A_2^\prime   (\mathrm{V}; \pi \rightarrow \pi^\star) 5.45          _              _            false
-  1       1     A_1        1       3     A_2^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star)   4.32          _              _            false
-  1       1     A_1        1       3     E^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star)   4.47          _              _            false
-  1       1     A_1        1       3     A_1^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star)   4.43          _              _            false
-  1       1     A_1        1       3     A_1^\prime   (\mathrm{V}; \pi \rightarrow \pi^\star) 4.69          _              _            false
-  1       1     A_1        1       3     E^\prime     (\mathrm{V}; \pi \rightarrow \pi^\star) 5.61          _              _            false
-  1       1     A_1        1       3     A_2^\prime   (\mathrm{V}; (\pi \rightarrow \pi^\star) 6.60          _              _            false
+  1       1     A_1^\prime 1       1     A_1^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star)   4.62          _              _            false
+  1       1     A_1^\prime 1       1     A_2^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star)   4.76          _              _            false
+  1       1     A_1^\prime 1       1     E^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star)   4.74          _              _            false
+  1       1     A_1^\prime 1       1     A_2^\prime   (\mathrm{V}; \pi \rightarrow \pi^\star) 5.45          _              _            false
+  1       1     A_1^\prime 1       3     A_2^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star)   4.32          _              _            false
+  1       1     A_1^\prime 1       3     E^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star)   4.47          _              _            false
+  1       1     A_1^\prime 1       3     A_1^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star)   4.43          _              _            false
+  1       1     A_1^\prime 1       3     A_1^\prime   (\mathrm{V}; \pi \rightarrow \pi^\star) 4.69          _              _            false
+  1       1     A_1^\prime 1       3     E^\prime     (\mathrm{V}; \pi \rightarrow \pi^\star) 5.61          _              _            false
+  1       1     A_1^\prime 1       3     A_2^\prime   (\mathrm{V}; (\pi \rightarrow \pi^\star) 6.60          _              _            false
diff --git a/static/data/abs/triazine_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/triazine_TBE(FC)_aug-cc-pVTZ.dat
index 1ed62ef4..1b370961 100644
--- a/static/data/abs/triazine_TBE(FC)_aug-cc-pVTZ.dat
+++ b/static/data/abs/triazine_TBE(FC)_aug-cc-pVTZ.dat
@@ -8,17 +8,17 @@
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
 #######################  #######################  ########################################  ############# ####### ################### ##############
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
-  1       1     A_1        1       1     A_1^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star)   4.72          88.3           _            false
-  1       1     A_1        1       1     A_2^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star)   4.75          88.3           0.014        false
-  1       1     A_1        1       1     E^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star)   4.78          88.3           _            false
-  1       1     A_1        1       1     A_2^\prime   (\mathrm{V}; \pi \rightarrow \pi^\star) 5.75          85.7           _            false
-  1       1     A_1        1       1     A_1^\prime   (\mathrm{V}; \pi \rightarrow \pi^\star) 7.24          90.4           _            false
-  1       1     A_1        1       1     E^\prime     (\mathrm{R}; n \rightarrow 3s)          7.32          90.9           0.016        false
-  1       1     A_1        2       1     E^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star)   7.78          82.6           _            false
-  1       1     A_1        2       1     E^\prime     (\mathrm{V}; \pi \rightarrow \pi^\star) 7.94          90.0           0.451        false
-  1       1     A_1        1       3     A_2^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star)   4.33          96.7           _            false
-  1       1     A_1        1       3     E^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star)   4.51          96.6           _            false
-  1       1     A_1        1       3     A_1^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star)   4.73          96.2           _            false
-  1       1     A_1        1       3     A_1^\prime   (\mathrm{V}; \pi \rightarrow \pi^\star) 4.85          98.2           _            false
-  1       1     A_1        1       3     E^\prime     (\mathrm{V}; \pi \rightarrow \pi^\star) 5.59          96.9           _            false
-  1       1     A_1        1       3     A_2^\prime   (\mathrm{V}; (\pi \rightarrow \pi^\star) 6.62          97.6           _            false
+  1       1     A_1^\prime 1       1     A_1^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star)   4.72          88.3           _            false
+  1       1     A_1^\prime 1       1     A_2^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star)   4.75          88.3           0.014        false
+  1       1     A_1^\prime 1       1     E^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star)   4.78          88.3           _            false
+  1       1     A_1^\prime 1       1     A_2^\prime   (\mathrm{V}; \pi \rightarrow \pi^\star) 5.75          85.7           _            false
+  1       1     A_1^\prime 2       1     A_1^\prime   (\mathrm{V}; \pi \rightarrow \pi^\star) 7.24          90.4           _            false
+  1       1     A_1^\prime 1       1     E^\prime     (\mathrm{R}; n \rightarrow 3s)          7.32          90.9           0.016        false
+  1       1     A_1^\prime 2       1     E^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star)   7.78          82.6           _            false
+  1       1     A_1^\prime 2       1     E^\prime     (\mathrm{V}; \pi \rightarrow \pi^\star) 7.94          90.0           0.451        false
+  1       1     A_1^\prime 1       3     A_2^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star)   4.33          96.7           _            false
+  1       1     A_1^\prime 1       3     E^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star)   4.51          96.6           _            false
+  1       1     A_1^\prime 1       3     A_1^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star)   4.73          96.2           _            false
+  1       1     A_1^\prime 1       3     A_1^\prime   (\mathrm{V}; \pi \rightarrow \pi^\star) 4.85          98.2           _            false
+  1       1     A_1^\prime 1       3     E^\prime     (\mathrm{V}; \pi \rightarrow \pi^\star) 5.59          96.9           _            false
+  1       1     A_1^\prime 1       3     A_2^\prime   (\mathrm{V}; (\pi \rightarrow \pi^\star) 6.62          97.6           _            false
diff --git a/static/data/abs/triazine_TBE_CBS.dat b/static/data/abs/triazine_TBE_CBS.dat
index 69f40347..4b87ea4d 100644
--- a/static/data/abs/triazine_TBE_CBS.dat
+++ b/static/data/abs/triazine_TBE_CBS.dat
@@ -8,17 +8,17 @@
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
 #######################  #######################  ########################################  ############# ####### ################### ##############
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
-  1       1     A_1        1       1     A_1^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star)   4.72          88.3           _            false
-  1       1     A_1        1       1     A_2^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star)   4.74          88.3           0.014        false
-  1       1     A_1        1       1     E^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star)   4.78          88.3           _            false
-  1       1     A_1        1       1     A_2^\prime   (\mathrm{V}; \pi \rightarrow \pi^\star) 5.75          85.7           _            false
-  1       1     A_1        1       1     A_1^\prime   (\mathrm{V}; \pi \rightarrow \pi^\star) 7.23          90.4           _            false
-  1       1     A_1        1       1     E^\prime     (\mathrm{R}; n \rightarrow 3s)          7.36          90.9           0.016        false
-  1       1     A_1        2       1     E^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star)   7.76          82.6           _            false
-  1       1     A_1        2       1     E^\prime     (\mathrm{V}; \pi \rightarrow \pi^\star) 7.93          90.0           0.451        false
-  1       1     A_1        1       3     A_2^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star)   4.34          96.7           _            false
-  1       1     A_1        1       3     E^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star)   4.51          96.6           _            false
-  1       1     A_1        1       3     A_1^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star)   4.74          96.2           _            false
-  1       1     A_1        1       3     A_1^\prime   (\mathrm{V}; \pi \rightarrow \pi^\star) 4.86          98.2           _            false
-  1       1     A_1        1       3     E^\prime     (\mathrm{V}; \pi \rightarrow \pi^\star) 5.59          96.9           _            false
-  1       1     A_1        1       3     A_2^\prime   (\mathrm{V}; (\pi \rightarrow \pi^\star) 6.61          97.6           _            false
+  1       1     A_1^\prime 1       1     A_1^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star)   4.72          88.3           _            false
+  1       1     A_1^\prime 1       1     A_2^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star)   4.74          88.3           0.014        false
+  1       1     A_1^\prime 1       1     E^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star)   4.78          88.3           _            false
+  1       1     A_1^\prime 1       1     A_2^\prime   (\mathrm{V}; \pi \rightarrow \pi^\star) 5.75          85.7           _            false
+  1       1     A_1^\prime 2       1     A_1^\prime   (\mathrm{V}; \pi \rightarrow \pi^\star) 7.23          90.4           _            false
+  1       1     A_1^\prime 1       1     E^\prime     (\mathrm{R}; n \rightarrow 3s)          7.36          90.9           0.016        false
+  1       1     A_1^\prime 2       1     E^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star)   7.76          82.6           _            false
+  1       1     A_1^\prime 2       1     E^\prime     (\mathrm{V}; \pi \rightarrow \pi^\star) 7.93          90.0           0.451        false
+  1       1     A_1^\prime 1       3     A_2^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star)   4.34          96.7           _            false
+  1       1     A_1^\prime 1       3     E^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star)   4.51          96.6           _            false
+  1       1     A_1^\prime 1       3     A_1^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star)   4.74          96.2           _            false
+  1       1     A_1^\prime 1       3     A_1^\prime   (\mathrm{V}; \pi \rightarrow \pi^\star) 4.86          98.2           _            false
+  1       1     A_1^\prime 1       3     E^\prime     (\mathrm{V}; \pi \rightarrow \pi^\star) 5.59          96.9           _            false
+  1       1     A_1^\prime 1       3     A_2^\prime   (\mathrm{V}; (\pi \rightarrow \pi^\star) 6.61          97.6           _            false
diff --git a/static/data/abs/triazine_exp.dat b/static/data/abs/triazine_exp.dat
index 856581df..712ddf1b 100644
--- a/static/data/abs/triazine_exp.dat
+++ b/static/data/abs/triazine_exp.dat
@@ -8,8 +8,8 @@
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
 #######################  #######################  ########################################  ############# ####### ################### ##############
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
-  1       1     A_1        1       1     A_2^{\prime\prime} (n \rightarrow \pi^\star)               4.59          _              _            false
-  1       1     A_1        1       1     E^{\prime\prime} (n \rightarrow \pi^\star)               3.97          _              _            false
-  1       1     A_1        1       1     A_2^\prime   (\pi \rightarrow \pi^\star)             5.70          _              _            false
-  1       1     A_1        1       1     A_1^\prime   (\pi \rightarrow \pi^\star)             6.86          _              _            false
-  1       1     A_1        2       1     E^\prime     (\pi \rightarrow \pi^\star)             7.76          _              _            false
+  1       1     A_1^\prime 1       1     A_2^{\prime\prime} (n \rightarrow \pi^\star)               4.59          _              _            false
+  1       1     A_1^\prime 1       1     E^{\prime\prime} (n \rightarrow \pi^\star)               3.97          _              _            false
+  1       1     A_1^\prime 1       1     A_2^\prime   (\pi \rightarrow \pi^\star)             5.70          _              _            false
+  1       1     A_1^\prime 2       1     A_1^\prime   (\pi \rightarrow \pi^\star)             6.86          _              _            false
+  1       1     A_1^\prime 2       1     E^\prime     (\pi \rightarrow \pi^\star)             7.76          _              _            false
diff --git a/static/data/publis/index.yaml b/static/data/publis/index.yaml
index 983801b6..ca85e11a 100644
--- a/static/data/publis/index.yaml
+++ b/static/data/publis/index.yaml
@@ -1,8 +1,12 @@
 sets:
-  10.1021/acs.jctc.8b00406    : QUEST#1
-  10.1021/acs.jctc.8b01205    : QUEST#2
-  10.1021/acs.jctc.9b01216    : QUEST#3
-  10.1021/acs.jctc.0c00227    : QUEST#4
-  10.1021/acs.jpclett.9b03652 : QUEST#3-addon
+  QUEST#1:
+    - 10.1021/acs.jctc.8b00406
+  QUEST#2:
+    - 10.1021/acs.jctc.8b01205
+  QUEST#3:
+    - 10.1021/acs.jctc.9b01216
+    - 10.1021/acs.jpclett.9b03652
+  QUEST#4:
+    - 10.1021/acs.jctc.0c00227
 others:
-  10.1021/acs.jpclett.0c00014 :
\ No newline at end of file
+  - 10.1021/acs.jpclett.0c00014
diff --git a/static/js/PubliDB.js b/static/js/PubliDB.js
new file mode 100644
index 00000000..4ab901e9
--- /dev/null
+++ b/static/js/PubliDB.js
@@ -0,0 +1,34 @@
+class publiDB {
+  static async loadAsync() {
+    var db = new publiDB
+    const text = await getTextFromFileUrlAsync("/data/publis/index.yaml")
+    const myYaml = jsyaml.load(text);
+    db.sets = ((myYaml.sets === null) ? new Map() : new Map(Object.entries(myYaml.sets)));
+    db.others = ((myYaml.others === null) ? new Map() : new Map(Object.entries(myYaml.others)));
+    return db
+  }
+  static get UnknowSetName() {
+    return "Unknow set"
+  }
+  findNameFromSet(set, supportUnknow = false) {
+    if (supportUnknow && JSON.stringify(set) === JSON.stringify([""])) {
+      return publiDB.UnknowSetName
+    }
+    for (let [setname, dois] of this.sets.entries()) {
+      if (JSON.stringify(set.sort()) === JSON.stringify(dois.sort())) {
+        return setname
+      }
+    }
+    return null
+  }
+  findSetNameFromDOI(doi, supportUnknow = false) {
+    for (let [setname, dois] of this.sets.entries()) {
+      if (dois.includes(doi))
+        return setname
+    }
+    if (supportUnknow && doi === "") {
+      return UnknowSetName
+    }
+    return null
+  }
+}
\ No newline at end of file
diff --git a/static/js/createPubliUI.js b/static/js/createPubliUI.js
index f6e9ebc0..15f6d799 100644
--- a/static/js/createPubliUI.js
+++ b/static/js/createPubliUI.js
@@ -2,16 +2,13 @@ function getPubliSubDir(DOI) {
   return DOI.split(".").join("/")
 }
 
-async function createPubliUI(publi,sets=new Map(),toolTips=false,abstract=false) {
+async function createPubliUI(publi,toolTips=false,abstract=false) {
   const art = $("<article/>").addClass("publi")
   art.className = "publi"
-  if (sets.has(publi.DOI) && sets.get(publi.DOI)!==null) {
-    $("<header/>").append($("<h1/>").text(sets.get(publi.DOI))).appendTo(art)  
-  }
   $("<a/>", {
     href: publi.URL,
     target: "_blank"
-  }).html($("<h2/>").text(publi.title)).appendTo(art)
+  }).html($("<h1/>").text(publi.title)).appendTo(art)
   const authors = publi.author
   const ulauthors = $("<ul/>").addClass("authors-list").appendTo(art)
   for (const author of authors) {