PTEROSOR/QUESTDB_website
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Merge branch 'master' into QUEST5

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This commit is contained in:
Mickaël Véril 2020-08-26 13:58:34 +02:00
commit 69206390c4
33 changed files with 803 additions and 411 deletions
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300
content/dataset.html
View File

@ -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">

26
content/publications.html
View File

@ -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>

2
docs/examples/other/FCI2-Si.tex
View File

@ -48,7 +48,7 @@
\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}

298
docs/examples/other/FCI2-TBE.tex Normal file
View File

@ -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}

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@ -73,7 +73,7 @@
&$^3B_2 (\mathrm{V};\pi \rightarrow \pis)$ & &98.0 &4.38 & {\exCI}/AVTZ &AVQZ & 4.38 \\
&$^3B_1 (\mathrm{V};\sigma \rightarrow \pis)$ & &98.9 &6.45 & & & 6.45 \\
Diazomethane &$^1A_2 (\mathrm{V};\pi \rightarrow \pis)$ & &90.1 &3.14 &{\exCI}/AVTZ & dAVQZ &3.13 \\
&$^1B_1 (\Ryd;\pi \rightarrow 3s)$ & 0.002 &93.8 &5.54 & & &5.59 \\
&$^1B_1 (\Ryd;\pi \rightarrow 3s)$ & 0.016 &93.8 &5.54 & & &5.59 \\
&$^1A_1 (\mathrm{V};\pi \rightarrow \pis)$ & 0.210 &91.4 &5.90 & & & 5.89 \\
&$^3A_2 (\mathrm{V};\pi \rightarrow \pis)$ & &97.7 &2.79$^a$ & {\exCI}/AVDZ & dAVQZ &2.80 \\
&$^3A_1 (\mathrm{V};\pi \rightarrow \pis)$ & &98.6 &4.05 & {\exCI}/AVTZ & dAVQZ &4.05 \\

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<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" />
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<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";

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static/css/publi.css
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.publi h1 {
font-size: 22pt
.publiSet h1 {
font-size: 22PT;
}
.publi h2 {
.publi h1 {
font-size: 20pt
}

2
static/data/abs/diazomethane_TBE(FC)_aug-cc-pVTZ.dat
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@ -9,7 +9,7 @@
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.14 90.1 _ false
1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3s) 5.54 93.8 0.002 false
1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3s) 5.54 93.8 0.016 false
1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.90 91.4 0.210 false
1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 2.79 97.7 _ false
1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.05 98.6 _ false

2
static/data/abs/diazomethane_TBE_CBS.dat
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@ -9,7 +9,7 @@
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.13 90.1 _ false
1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3s) 5.59 93.8 0.002 false
1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3s) 5.59 93.8 0.016 false
1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.89 91.4 0.210 false
1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 2.80 97.7 _ false
1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.05 98.6 _ false

26
static/data/abs/triazine_ADC(2)_aug-cc-pVTZ.dat
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@ -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

28
static/data/abs/triazine_CC2_aug-cc-pVTZ.dat
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@ -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

28
static/data/abs/triazine_CC3(FC)_6-31+G(d).dat
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@ -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

28
static/data/abs/triazine_CC3(FC)_aug-cc-pVDZ.dat
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@ -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

28
static/data/abs/triazine_CC3(FC)_aug-cc-pVQZ.dat
View File

@ -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

28
static/data/abs/triazine_CC3(FC)_aug-cc-pVTZ.dat
View File

@ -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

28
static/data/abs/triazine_CC3_6-31+G(d).dat
View File

@ -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

28
static/data/abs/triazine_CC3_aug-cc-pVDZ.dat
View File

@ -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

28
static/data/abs/triazine_CC3_aug-cc-pVTZ.dat
View File

@ -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

16
static/data/abs/triazine_CCSDR(3)_aug-cc-pVTZ.dat
View File

@ -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

12
static/data/abs/triazine_CCSDT-3_aug-cc-pVTZ.dat
View File

@ -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

26
static/data/abs/triazine_CCSDT_6-31+G(d).dat
View File

@ -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

24
static/data/abs/triazine_CCSDT_aug-cc-pVDZ.dat
View File

@ -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

16
static/data/abs/triazine_CCSDT_aug-cc-pVTZ.dat
View File

@ -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

28
static/data/abs/triazine_CCSD_aug-cc-pVTZ.dat
View File

@ -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

26
static/data/abs/triazine_CIS(D)_aug-cc-pVTZ.dat
View File

@ -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

28
static/data/abs/triazine_NEVPT2_aug-cc-pVTZ.dat
View File

@ -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

20
static/data/abs/triazine_STEOM-CCSD_aug-cc-pVTZ.dat
View File

@ -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

28
static/data/abs/triazine_TBE(FC)_aug-cc-pVTZ.dat
View File

@ -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

28
static/data/abs/triazine_TBE_CBS.dat
View File

@ -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

10
static/data/abs/triazine_exp.dat
View File

@ -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

15
static/data/publis/index.yaml
View File

@ -1,8 +1,11 @@
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#5
QUEST#1:
- 10.1021/acs.jctc.8b00406
QUEST#2:
- 10.1021/acs.jctc.8b01205
QUEST#3:
- 10.1021/acs.jctc.9b01216
QUEST#4:
- 10.1021/acs.jctc.0c00227
others:
10.1021/acs.jpclett.0c00014 :
- 10.1021/acs.jpclett.0c00014

34
static/js/PubliDB.js Normal file
View File

@ -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
}
}

7
static/js/createPubliUI.js
View File

@ -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) {