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var init = nMin.attr("data-init")
if (typeof init !== undefined & & init !== false) {
nMin.removeAttr("data-init")
nMin.val(nHmin)
updateNumberRange(nMin[0])
}
init = nMax.attr("data-init")
if (typeof init !== undefined & & init !== false) {
nMin.removeAttr("data-init")
nMax.val(nHmax)
updateNumberRange(nMax[0])
}
const mols = uniq(window.geoms.map(g=>g.parseMetadata().molecule))
const shownHunknow=window.dats.some((d)=>!mols.includes(d.molecule))
const nHUnknowDiv = $("#cb_nHUnknow").parent()
if (shownHunknow) {
nHUnknowDiv.show()
}
else{
nHUnknowDiv.hide()
}
}
}
async function reloadCustomFiles() {
processingIndicator.isActive = true
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window.customDats = []
window.dats = window.defaultDats
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const kinds = new Map([["file_abs", VertExcitationKinds.Absorbtion], ["file_fluo", VertExcitationKinds.Fluorescence]])
for (const el of $('#form_dat > fieldset > fieldset > div > input[type="file"')) {
if (kinds.has(el.name)) {
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const kind=kinds.get(el.name)
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for (const f of el.files) {
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const dat = await VertDataFile.loadAsync(f, kind)
window.customDats.push(dat)
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}
}
}
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for (const defdat of window.defaultDats) {
if (defdat.method.isTBE) {
for (const custdat of window.customDats) {
if (custdat.molecule===defdat.molecule) {
custdat.CopyExcitationsTypeFrom(defdat)
}
}
}
}
window.dats=window.defaultDats.concat(window.customDats)
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processingIndicator.isActive = false
reloadSizeSelector()
reloadSelect("sets")
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refreshExportGeoms()
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}
async function clearSelect(BeforeName = null) {
var selects = ((BeforeName == null) ? getAllSelect() : getAllSelectAfter(BeforeName, true))
selects.add($('#sel_ref'))
selects.each(function () {
$(this).empty()
})
}
function getAllSelect() {
return $('#form_dat > fieldset > fieldset > div > select')
}
function getAllSelectAfter(Name, include = false) {
const selects = getAllSelect()
var index = selects.index($(`[name="${Name}"]`))
if (!include) {
index++
}
return selects.slice(index)
}
function getAllSelectBefore(Name, include = false) {
const selects = getAllSelect()
var index = selects.index($(`[name="${Name}"]`))
if (include) {
index++
}
return selects.slice(0, index)
}
async function reloadNextSelect(e) {
const afters = getAllSelectAfter(e.target.name)
const isLast = afters.length == 0
if (!isLast) {
await reloadSelect(afters.prop("name"))
}
if (afters.prop("name") ==="molecule"){
selectSelectAll(afters.first())
}
}
function getAllVals(select) {
return $(select).val()
}
async function reloadSelect(name) {
clearSelect(name)
var selects = getAllSelectBefore(name, true)
var currentselect = selects.last()
selects = selects.slice(0, selects.length - 1)
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)))
if (name!="sets") {
vals = vals.sort((a,b)=>{
a = textSelctor(a)
b = textSelctor(b)
if (a === b) {
return 0
}
else {
switch (name) {
case "method":
if (a.startsWith("TBE") & & b.startsWith("TBE")) {
return (a === "TBE" ? -1 : 1)
}
else if(a.startsWith("TBE")) {
return -1
}
else if (b.startsWith("TBE")) {
return 1
}
else {
return a.localeCompare(b)
}
break;
case "basis":
if (a === "aug-cc-pVTZ") {
return -1
}
else if (b === "aug-cc-pVTZ") {
return 1
}
else {
return a.localeCompare(b)
}
case "sets":
return 0
default:
return a.localeCompare(b)
}
}
})
}
textSelctor = function (value) {
switch (name) {
case "sets":
if (value==="") {
return "Unnamed set"
}
case "molecule":
return mhchemCE.extract(value)
break;
default:
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: valueSelector(val)
}).text(textSelctor(val)).appendTo(currentselect)
}
}
}
function getSelectValue(data, name) {
switch (name) {
case "method":
return data.method.name
break;
case "basis":
return data.method.basis
break;
case "sets":
return data.set.name
break;
default:
return data[name]
break;
}
}
async function reloadStat() {
processingIndicator.isActive = true
var stb = $("#stat_table > tbody")
$("#graph_div").empty()
$(stb).empty()
var refstr = $("#sel_ref option:selected").val()
var sdatdic = new Map()
for (const d of window.filtData) {
const key = JSON.stringify(d.method)
const SetName = d.set.name
if (!(sdatdic.has(key))) {
sdatdic.set(key, new Map())
}
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const myT1s = T1ref.get(d.molecule)
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for (const exc of d.excitations) {
var allowT1 = false
const T1Key = JSON.stringify((exc.initial, exc.final))
const T1range = filterParams.T1
if (T1range.min === 0 & & T1range.max === 100) {
allowT1 = true
} else if (myT1s.has(T1Key)) {
const T1Val = myT1s.get(T1Key)
if (T1range.min < = T1Val & & T1Val < = T1range.max) {
allowT1 = true
}
}
const key2 = JSON.stringify([d.molecule, exc.initial, exc.final, exc.VertExcitationKind])
const keydic = sdatdic.get(key)
if ((!exc.isUnsafe || window.filterParams.unsafe) & & ((exc.type & window.filterParams.exType) !== 0) & & ((exc.VertExcitationKind & window.filterParams.exVertKind) !== 0) & & allowT1) {
if (!(keydic.has(key2))) {
keydic.set(key2, exc.value)
}
}
}
}
var sdic = new Map()
for (const [key, sdat] of sdatdic) {
for (const [key2, exval] of sdat) {
if (!(sdic.has(key))) {
sdic.set(key, [])
}
sdic.get(key).push(exval - ((sdatdic.has(refstr)) ? sdatdic.get(refstr).get(key2) : NaN))
}
}
sdic.delete(refstr)
var graphdat = []
for (const [keystr, vals] of sdic) {
row = $("< tr / > ")
key = JSON.parse(keystr)
Reflect.setPrototypeOf(key, method.prototype)
th = $("< th / > ", { scope: "column" })
const meth = key
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const span = $("< span / > ",{"data-csvtext":meth.toString()}).text(meth.toString("\n").split('-').join('\u2011'))
th.clone().append(span).appendTo(row)
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const noNanVals = (vals.every((v) => Number.isNaN(v))) ? vals : (vals.filter((v) => !Number.isNaN(v)))
const avals = noNanVals.map(v => Math.abs(v))
th.clone().text(noNanVals.length).appendTo(row)
for (const val of [ss.min(noNanVals), ss.max(noNanVals), ss.mean(noNanVals), ss.mean(avals), ss.median(noNanVals), ss.median(avals), ss.rootMeanSquare(noNanVals), ss.variance(noNanVals), ss.standardDeviation(noNanVals)]) {
$("< td / > ").text(noNanFixed(val, 2)).appendTo(row)
}
$(stb).append(row)
var box = {
x: noNanVals,
amean: ss.mean(avals).toFixed(3),
name: `${key.toString()} MAE : ${ss.mean(avals).toPrecision(4)} eV` ,
type: 'box',
boxmean: 'sd'
};
graphdat.push(box)
}
var layout = {
paper_bgcolor: 'rgba(0,0,0,0)',
plot_bgcolor: 'rgba(0,0,0,0)',
gap: 0,
legend: {
traceorder: 'reversed',
},
xaxis: {
title: {
text: 'Error (eV)',
}
},
bgcolor: '#E2E2E2',
bordercolor: '#FFFFFF',
borderwidth: 2,
// autosize: false,
width: 1275,
height: 750,
margin: {
l: 0,
r: 10,
// b: 15,
t: 20,
pad: 0,
},
}
Plotly.newPlot('graph_div', graphdat, layout);
processingIndicator.isActive = false
}
async function reloadContent() {
window.filterParams = {
unsafe: $("#cb_unsafe").prop("checked"),
exType: Array.from(Array.from($("#cb_exTypeList>li>input[type=checkbox]:checked")).map(el => parseInt(el.value))).reduce((pv, cv) => pv + cv, 0),
exVertKind: Array.from(Array.from($("#cb_exVertKindList>li>input[type=checkbox]:checked")).map(el => parseInt(el.value))).reduce((pv, cv) => pv + cv, 0),
T1: {
min: parseFloat($("#T1min").val()),
max: parseFloat($("#T1max").val())
},
nHnum: {
min: parseInt($("#nHmin").val(),10),
max: parseInt($("#nHmax").val(),10),
allowUnknow:$("#cb_nHUnknow").is(':checked')
}
}
window.publiCache.clear()
processingIndicator.isActive = true
window.filtData = window.dats
//Filter with select
getAllSelect().each(function () {
const prop = $(this).attr("name")
const values = getAllVals(this)
window.filtData = window.filtData.filter((d) => {
if (typeof values == "undefined" || values == null) {
return false
}
return values.includes(getSelectValue(d, prop))
delete (val)
})
})
// Filter with molSize
const allowednHSize=window.filterParams.nHnum
window.filtData=window.filtData.filter((d)=>{
const geom=window.geoms.find((g)=>{
const met=g.parseMetadata()
return met.molecule === d.molecule & & JSON.stringify(met.method) === JSON.stringify(d.geometry)
})
if (geom) {
const size = geom.molecule.atoms.count(a=>a.label!=="H")
return (allowednHSize.min < = size & & size < = allowednHSize.max)
}
else {
return allowednHSize.allowUnknow
}
})
window.T1ref = new Map()
var exSets = new uniq(window.filtData.map((d) => d.set))
var mols = new Set(window.filtData.map((d) => d.molecule))
for (const exSet of exSets) {
const DOI= await exSet.getDOIAsync()
if (DOI!=null) {
publiCache.set(DOI,await PubliData.loadAsync(DOI))
}
const setName = exSet.name
for (const mol of mols) {
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window.T1ref.set(mol, new Map())
var TBESortdat = window.dats.filter((d)=> d.molecule === mol).sort((d1, d2) => {
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if (d1.method.isTBE & & !d2.method.isTBE) {
return -1
} else if (!d1.method.isTBE & & d2.method.isTBE) {
return 1
} else if (d1.method.isTBE & & d2.method.isTBE) {
if (d1.method.name === "TBE" & & d2.method.name === "TBE(Full)") {
return -1
} else if (d1.method.name === "TBE(Full)" & & d2.method.name === "TBE") {
return 1
}
else {
return 0
}
}
})
if (TBESortdat.length > 0 & & TBESortdat[0].method.isTBE) {
for (const exc of TBESortdat[0].excitations) {
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window.T1ref.get(mol).set(JSON.stringify((exc.initial, exc.final)), exc.T1)
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}
}
}
}
$(sel_ref).empty()
for (const me of uniq(window.filtData.map(d => d.method))) {
op = $("< option / > ", {
value: JSON.stringify(me)
}).text(me)
if (me.name.includes("TBE")) {
$(sel_ref).prepend(op)
}
else {
$(sel_ref).append(op)
}
}
$(sel_ref).prop("selectedIndex", 0);
var data = $("#data")
$(data).empty();
if (window.filtData.length > 0) {
var PreviousSetName = undefined
var CurrentsetName = undefined
for (const exSet of exSets) {
paperdata = window.filtData.filter((d) => {
return d.set.name === exSet.name & & d.set.index === exSet.index
})
var methods = uniq(paperdata.map(d => d.method))
const sortedMethods = methods.sort((a, b) => {
if (a.isTBE & & !b.isTBE) {
return -1
}
else if (a.isTBE & & b.isTBE) {
if (a.basis !== "CBS" & & b.basis === "CBS") {
return -1
}
else {
return 1
}
}
else if (!a.isTBE & & b.isTBE) {
return 1
}
else {
return 0
}
})
var div = $('< div / > ').appendTo(data)
CurrentsetName = exSet.name
if (PreviousSetName !== CurrentsetName) {
$("< h1 / > ").text(CurrentsetName).appendTo(div)
}
var doi= await exSet.getDOIAsync()
if (publiCache.has(doi)) {
const publiDat = publiCache.get(doi)
$("< h2 / > ").append($("< a > ",{href:publiDat.URL,target:"_blank"}).text(publiDat.title)).appendTo(div)
}
var table = $("< table / > ").addClass("datatable").appendTo(div)
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$(table).before($("#stat_table").prevAll("button:first").clone())
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var head = $("< tr / > ")
$("< thead / > ").addClass("sticky").append(head).appendTo(table)
var tbody = $("< tbody / > ").appendTo(table)
var th = $("< th / > ", { scope: "column" })
head.append(["Molecule", "Transition"].map(x => th.clone().text(x)))
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head.append(sortedMethods.map(x => {
const span = $("< span / > ",{"data-csvtext":x.toString()}).text(x.toString("\n").split('-').join('\u2011'))
return th.clone().append(span)
}))
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adjustSticky();
datadic = new Map()
for (const dat of paperdata) {
const setName = dat.set.name
const key1 = dat.molecule;
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const myT1s = T1ref.get(dat.molecule)
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if (!datadic.has(key1)) {
datadic.set(key1, new Map())
}
const key3 = JSON.stringify(dat.method)
for (const ex of dat.excitations) {
Reflect.setPrototypeOf(ex.type, excitationType.prototype)
var allowT1 = false
const T1Key = JSON.stringify((ex.initial, ex.final))
const T1range = filterParams.T1
if (T1range.min === 0 & & T1range.max === 100) {
allowT1 = true
} else if (myT1s.has(T1Key)) {
const T1Val = myT1s.get(T1Key)
if (T1range.min < = T1Val & & T1Val < = T1range.max) {
allowT1 = true
}
}
if (((window.filterParams.exType & ex.type) !== 0) & & ((window.filterParams.exVertKind & ex.VertExcitationKind) !== 0) & & allowT1) {
const key2 = JSON.stringify([ex.initial, ex.final, ex.type, ex.VertExcitationKind])
if (!datadic.get(key1).has(key2)) {
datadic.get(key1).set(key2, new Map())
}
datadic.get(key1).get(key2).set(key3, [ex.value, ex.isUnsafe])
}
}
}
for (const [molecule, moldat] of datadic.entries()) {
var printmol = true;
for (const [jsonex, exdat] of moldat.entries()) {
const ex = JSON.parse(jsonex)
Reflect.setPrototypeOf(ex[0], state.prototype)
Reflect.setPrototypeOf(ex[1], state.prototype)
Reflect.setPrototypeOf(ex[2], excitationType.prototype)
Reflect.setPrototypeOf(ex[3], VertExcitationKind.prototype)
var tr = $("< tr / > ")
if (printmol) {
$("< th / > ", { scope: "row", rowspan: moldat.size }).text((mhchemCE.test(molecule) ? MathJaxUtils.getMathJaxString(molecule.toString()) : molecule)).appendTo(tr)
printmol = false
}
var Vertkindtext = ""
if (ex[3].Value == VertExcitationKinds.Fluorescence.Value) {
Vertkindtext = String.raw`[\mathrm{F}]`
}
desctex = ""
if (ex[2].description.string) {
desctex = "(" + ex[2].description.string + ")"
}
$("< th / > ", { scope: "rowgroup" }).text(MathJaxUtils.getMathJaxString(String.raw`${ex[0].toLaTeX()} \rightarrow ${ex[1].toLaTeX()} ${Vertkindtext} ${desctex}`)).appendTo(tr)
var entries = Array.from(exdat.entries())
for (const method of sortedMethods) {
td = $("< td / > ").addClass("NumberCell")
kv = entries.find(x => {
return JSON.stringify(method) == x[0]
})
if (kv !== undefined) {
const [val, unsafe] = kv[1]
if (unsafe) {
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td.append($("< span / > ", { title: "unsafe value", role: "img", "aria-label": "Warning", "data-csvtext":"(Unsafe)"}).addClass("emoji").text('⚠'))
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}
if (unsafe & & !filterParams.unsafe) {
td.append($("< s / > ").append(val.toString()))
}
else {
td.append(val.toString())
}
}
tr.append(td)
}
tbody.append(tr)
}
}
PreviousSetName = CurrentsetName
}
await MathJax.typesetPromise()
}
await reloadRef()
}
async function reloadRef() {
$(sel_ref).empty()
for (const el of uniq(window.filtData.map(d => d.method))) {
op = $("< option / > ", {
value: JSON.stringify(el)
}).text(el)
if (el.name.includes("TBE")) {
$(sel_ref).prepend(op)
}
else {
$(sel_ref).append(op)
}
}
$(sel_ref).prop("selectedIndex", 0);
$(sel_ref).trigger("change")
}
async function submitdat() {
if (!DebugMode.Enabled) {
window.onbeforeunload = () => { return ''; }
}
await reloadContent();
}
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function exportTableToCSV(table,title = null,allowTitleOverride = false) {
const tableCaption = $(table).find('caption').text()
if (tableCaption !== "" & & (title === null || allowTitleOverride)) {
title = tableCaption
}
const csv = tableToCSV(table)
const blob = new Blob([csv],{type:"text/csv"})
saveAs(blob,`${title}.csv`)
}
function OnExportTable(event) {
const table=$(event.target).nextAll('table:first')
exportTableToCSV(table,"table")
}
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function refreshExportGeoms() {
const vals=$("#mol_select").val()
const disable = vals === null || vals.length===0
$("#btn_export_geoms").prop("disabled",disable)
}
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async function moleculeSelectionChanged(event) {
refreshExportGeoms()
await reloadNextSelect(event)
}
async function exportGeoms() {
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const folderName = "molecules"
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var mols = new Set($("#mol_select").val())
if (mols.size!==0) {
const zip = JSZip();
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const root=zip.folder(folderName)
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const geomDic=new Map()
for (const geom of window.geoms) {
const molecule =geom.parseMetadata().molecule
if (mols.has(molecule)) {
if (!geomDic.has(molecule)) {
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geomDic.set(molecule,new Set())
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}
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geomDic.get(molecule).add(geom.toXYZ())
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}
}
for (const [molecule,geometries] of geomDic) {
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const xyz=Array.from(geometries).join("\n\n")
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var blob=new Blob([xyz],{type: 'chemical/x-xyz'})
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root.file(`${mhchemCE.extract(molecule).toLowerCase().replace(" ","_")}.xyz`,blob)
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}
const zipFile = await zip.generateAsync({type: 'blob'})
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saveAs(zipFile, `${folderName}.zip`)
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}
}
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< / script >
< script >
function getAbsFilesName(){
var files=["abs/acetaldehyde_ADC(2)_aug-cc-pVTZ.dat","abs/acetaldehyde_ADC(2)_aug-cc-pVTZ_addon.dat","abs/acetaldehyde_ADC(2.5)_aug-cc-pVTZ.dat","abs/acetaldehyde_ADC(2.5)_aug-cc-pVTZ_addon.dat","abs/acetaldehyde_ADC(3)_aug-cc-pVTZ.dat","abs/acetaldehyde_ADC(3)_aug-cc-pVTZ_addon.dat","abs/acetaldehyde_CC2_aug-cc-pVTZ.dat","abs/acetaldehyde_CC2_aug-cc-pVTZ_addon.dat","abs/acetaldehyde_CC3(Full)_aug-cc-pVQZ.dat","abs/acetaldehyde_CC3_6-31+G(d).dat","abs/acetaldehyde_CC3_aug-cc-pVDZ.dat","abs/acetaldehyde_CC3_aug-cc-pVQZ.dat","abs/acetaldehyde_CC3_aug-cc-pVTZ.dat","abs/acetaldehyde_CC3_aug-cc-pVTZ_addon.dat","abs/acetaldehyde_CCSDR(3)_aug-cc-pVTZ.dat","abs/acetaldehyde_CCSDT-3_aug-cc-pVTZ.dat","abs/acetaldehyde_CCSDT_6-31+G(d).dat","abs/acetaldehyde_CCSDT_aug-cc-pVDZ.dat","abs/acetaldehyde_CCSDT_aug-cc-pVTZ.dat","abs/acetaldehyde_CCSD_aug-cc-pVTZ.dat","abs/acetaldehyde_CIS(D)_aug-cc-pVTZ.dat","abs/acetaldehyde_CIS(D∞)_aug-cc-pVTZ.dat","abs/acetaldehyde_EOM-MP2_aug-cc-pVTZ.dat","abs/acetaldehyde_FCI_aug-cc-pVDZ.dat","abs/acetaldehyde_FCI_aug-cc-pVTZ.dat","abs/acetaldehyde_SCS-CC2_aug-cc-pVTZ.dat","abs/acetaldehyde_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat","abs/acetaldehyde_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat","abs/acetaldehyde_SOS-CC2_aug-cc-pVTZ.dat","abs/acetaldehyde_STEOM-CCSD_aug-cc-pVTZ.dat","abs/acetaldehyde_TBE(Full)_CBS.dat","abs/acetaldehyde_TBE_aug-cc-pVTZ.dat","abs/acetaldehyde_exp.dat","abs/acetone_ADC(2)_aug-cc-pVTZ.dat","abs/acetone_ADC(2)_aug-cc-pVTZ_addon.dat","abs/acetone_ADC(2.5)_aug-cc-pVTZ.dat","abs/acetone_ADC(2.5)_aug-cc-pVTZ_addon.dat","abs/acetone_ADC(3)_aug-cc-pVTZ_addon.dat","abs/acetone_CC2_aug-cc-pVTZ.dat","abs/acetone_CC2_aug-cc-pVTZ_addon.dat","abs/acetone_CC3(Full)_aug-cc-pVQZ.dat","abs/acetone_CC3_6-31+G(d).dat","abs/acetone_CC3_aug-cc-pVDZ.dat","abs/acetone_CC3_aug-cc-pVQZ.dat","abs/acetone_CC3_aug-cc-pVTZ.dat","abs/acetone_CC3_aug-cc-pVTZ_addon.dat","abs/acetone_CCSDR(3)_aug-cc-pVTZ.dat","abs/acetone_CCSDT-3_aug-cc-pVTZ.dat","abs/acetone_CCSDTQ_6-31+G(d).dat","abs/acetone_CCSDT_6-31+G(d).dat","abs/acetone_CCSDT_aug-cc-pVDZ.dat","abs/acetone_CCSDT_aug-cc-pVTZ.dat","abs/acetone_CCSD_aug-cc-pVTZ.dat","abs/acetone_CIS(D)_aug-cc-pVTZ.dat","abs/acetone_EOM-MP2_aug-cc-pVTZ.dat","abs/acetone_FCI_6-31+G(d).dat","abs/acetone_NEVPT2_aug-cc-pVTZ.dat","abs/acetone_SCS-CC2_aug-cc-pVTZ.dat","abs/acetone_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat","abs/acetone_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat","abs/acetone_SOS-CC2_aug-cc-pVTZ.dat","abs/acetone_STEOM-CCSD_aug-cc-pVTZ.dat","abs/acetone_TBE(Full)_CBS.dat","abs/acetone_TBE_aug-cc-pVTZ.dat","abs/acetone_exp.dat","abs/acetylene_ADC(2)_aug-cc-pVTZ.dat","abs/acetylene_ADC(2)_aug-cc-pVTZ_addon.dat","abs/acetylene_ADC(2.5)_aug-cc-pVTZ.dat","abs/acetylene_ADC(2.5)_aug-cc-pVTZ_addon.dat","abs/acetylene_ADC(3)_aug-cc-pVTZ.dat","abs/acetylene_ADC(3)_aug-cc-pVTZ_addon.dat","abs/acetylene_CC2_aug-cc-pVTZ.dat","abs/acetylene_CC2_aug-cc-pVTZ_addon.dat","abs/acetylene_CC3(Full)_aug-cc-pV5Z.dat","abs/acetylene_CC3(Full)_aug-cc-pVQZ.dat","abs/acetylene_CC3(Full)_d-aug-cc-pV5Z.dat","abs/acetylene_CC3(Full)_d-aug-cc-pVQZ.dat","abs/acetylene_CC3_6-31+G(d).dat","abs/acetylene_CC3_aug-cc-pVDZ.dat","abs/acetylene_CC3_aug-cc-pVQZ.dat","abs/acetylene_CC3_aug-cc-pVTZ.dat","abs/acetylene_CC3_aug-cc-pVTZ_addon.dat","abs/acetylene_CC3_d-aug-cc-pVQZ.dat","abs/acetylene_CCSDR(3)_aug-cc-pVTZ.dat","abs/acetylene_CCSDT-3_aug-cc-pVTZ.dat","abs/acetylene_CCSDTQ_6-31+G(d).dat","abs/acetylene_CCSDTQ_aug-cc-pVDZ.dat","abs/acetylene_CCSDTQ_aug-cc-pVTZ.dat","abs/acetylene_CCSDT_6-31+G(d).dat","abs/acetylene_CCSDT_aug-cc-pVDZ.dat","abs/acetylene_CCSDT_aug-cc-pVTZ.dat","abs/acetylene_CCSD_aug-cc-pVTZ.dat","abs/acetylene_CIS(D)_aug-cc-pVTZ.dat","abs/acetylene_CIS(D∞)_aug-cc-pVTZ.dat","abs/acetylene_EOM-MP2_aug-cc-pVTZ.dat","abs/acetylene_FCI_aug-cc-pVDZ.dat","abs/acetylene_FCI_aug-cc-pVTZ.dat","abs/acetylene_SCS-CC2_aug-cc-pVTZ.dat","abs/acetylene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat","abs/acetylene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat","abs/acetylene_SOS-CC2_aug-cc-pVTZ.dat","abs/acetylene_STEOM-CCSD_aug-cc-pVTZ.dat","
return files
}
function getFluoFilesName(){
var files=["fluo/acetylene_ADC(2)_aug-cc-pVTZ.dat","fluo/acetylene_ADC(2)_aug-cc-pVTZ_addon.dat","fluo/acetylene_ADC(2.5)_aug-cc-pVTZ.dat","fluo/acetylene_ADC(2.5)_aug-cc-pVTZ_addon.dat","fluo/acetylene_ADC(3)_aug-cc-pVTZ.dat","fluo/acetylene_ADC(3)_aug-cc-pVTZ_addon.dat","fluo/acetylene_CC2_aug-cc-pVTZ.dat","fluo/acetylene_CC2_aug-cc-pVTZ_addon.dat","fluo/acetylene_CC3(Full)_aug-cc-pV5Z.dat","fluo/acetylene_CC3(Full)_aug-cc-pVQZ.dat","fluo/acetylene_CC3(Full)_d-aug-cc-pV5Z.dat","fluo/acetylene_CC3(Full)_d-aug-cc-pVQZ.dat","fluo/acetylene_CC3_6-31+G(d).dat","fluo/acetylene_CC3_aug-cc-pVDZ.dat","fluo/acetylene_CC3_aug-cc-pVQZ.dat","fluo/acetylene_CC3_aug-cc-pVTZ.dat","fluo/acetylene_CC3_aug-cc-pVTZ_addon.dat","fluo/acetylene_CC3_d-aug-cc-pVQZ.dat","fluo/acetylene_CCSDR(3)_aug-cc-pVTZ.dat","fluo/acetylene_CCSDT-3_aug-cc-pVTZ.dat","fluo/acetylene_CCSDTQ_6-31+G(d).dat","fluo/acetylene_CCSDTQ_aug-cc-pVDZ.dat","fluo/acetylene_CCSDTQ_aug-cc-pVTZ.dat","fluo/acetylene_CCSDT_6-31+G(d).dat","fluo/acetylene_CCSDT_aug-cc-pVDZ.dat","fluo/acetylene_CCSDT_aug-cc-pVTZ.dat","fluo/acetylene_CCSD_aug-cc-pVTZ.dat","fluo/acetylene_CIS(D)_aug-cc-pVTZ.dat","fluo/acetylene_CIS(D∞)_aug-cc-pVTZ.dat","fluo/acetylene_EOM-MP2_aug-cc-pVTZ.dat","fluo/acetylene_FCI_aug-cc-pVDZ.dat","fluo/acetylene_FCI_aug-cc-pVTZ.dat","fluo/acetylene_SCS-CC2_aug-cc-pVTZ.dat","fluo/acetylene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat","fluo/acetylene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat","fluo/acetylene_SOS-CC2_aug-cc-pVTZ.dat","fluo/acetylene_STEOM-CCSD_aug-cc-pVTZ.dat","fluo/acetylene_TBE(Full)_CBS.dat","fluo/acetylene_TBE_aug-cc-pVTZ.dat","fluo/cyanoacetylene_ADC(2)_aug-cc-pVTZ.dat","fluo/cyanoacetylene_ADC(2)_aug-cc-pVTZ_addon.dat","fluo/cyanoacetylene_ADC(2.5)_aug-cc-pVTZ_addon.dat","fluo/cyanoacetylene_ADC(3)_aug-cc-pVTZ_addon.dat","fluo/cyanoacetylene_CC2_aug-cc-pVTZ.dat","fluo/cyanoacetylene_CC2_aug-cc-pVTZ_addon.dat","fluo/cyanoacetylene_CC3(Full)_aug-cc-pVQZ.dat","fluo/cyanoacetylene_CC3_6-31+G(d).dat","fluo/cyanoacetylene_CC3_aug-cc-pVDZ.dat","fluo/cyanoacetylene_CC3_aug-cc-pVQZ.dat","fluo/cyanoacetylene_CC3_aug-cc-pVTZ.dat","fluo/cyanoacetylene_CC3_aug-cc-pVTZ_addon.dat","fluo/cyanoacetylene_CCSDR(3)_aug-cc-pVTZ.dat","fluo/cyanoacetylene_CCSDT-3_aug-cc-pVTZ.dat","fluo/cyanoacetylene_CCSDTQ_6-31+G(d).dat","fluo/cyanoacetylene_CCSDTQ_aug-cc-pVDZ.dat","fluo/cyanoacetylene_CCSDT_6-31+G(d).dat","fluo/cyanoacetylene_CCSDT_aug-cc-pVDZ.dat","fluo/cyanoacetylene_CCSDT_aug-cc-pVTZ.dat","fluo/cyanoacetylene_CCSD_aug-cc-pVTZ.dat","fluo/cyanoacetylene_CIS(D)_aug-cc-pVTZ.dat","fluo/cyanoacetylene_EOM-MP2_aug-cc-pVTZ.dat","fluo/cyanoacetylene_FCI_6-31+G(d).dat","fluo/cyanoacetylene_FCI_aug-cc-pVDZ.dat","fluo/cyanoacetylene_NEVPT2_aug-cc-pVTZ.dat","fluo/cyanoacetylene_SCS-CC2_aug-cc-pVTZ.dat","fluo/cyanoacetylene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat","fluo/cyanoacetylene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat","fluo/cyanoacetylene_SOS-CC2_aug-cc-pVTZ.dat","fluo/cyanoacetylene_STEOM-CCSD_aug-cc-pVTZ.dat","fluo/cyanoacetylene_TBE(Full)_CBS.dat","fluo/cyanoacetylene_TBE_aug-cc-pVTZ.dat","fluo/cyanogen_ADC(2)_aug-cc-pVTZ.dat","fluo/cyanogen_ADC(2)_aug-cc-pVTZ_addon.dat","fluo/cyanogen_ADC(2.5)_aug-cc-pVTZ_addon.dat","fluo/cyanogen_ADC(3)_aug-cc-pVTZ_addon.dat","fluo/cyanogen_CC2_aug-cc-pVTZ.dat","fluo/cyanogen_CC2_aug-cc-pVTZ_addon.dat","fluo/cyanogen_CC3(Full)_aug-cc-pVQZ.dat","fluo/cyanogen_CC3(Full)_d-aug-cc-pVQZ.dat","fluo/cyanogen_CC3_6-31+G(d).dat","fluo/cyanogen_CC3_aug-cc-pV5Z.dat","fluo/cyanogen_CC3_aug-cc-pVDZ.dat","fluo/cyanogen_CC3_aug-cc-pVQZ.dat","fluo/cyanogen_CC3_aug-cc-pVTZ.dat","fluo/cyanogen_CC3_aug-cc-pVTZ_addon.dat","fluo/cyanogen_CC3_d-aug-cc-pVQZ.dat","fluo/cyanogen_CCSDR(3)_aug-cc-pVTZ.dat","fluo/cyanogen_CCSDT-3_aug-cc-pVTZ.dat","fluo/cyanogen_CCSDTQ_6-31+G(d).dat","fluo/cyanogen_CCSDTQ_aug-cc-pVDZ.dat","fluo/cyanogen_CCSDT_6-31+G(d).dat","fluo/cyanogen_CCSDT_aug-cc-pVDZ.dat","fluo/cyanogen_CCSDT_aug-cc-pVTZ.dat","fluo/cyanogen_CCSD_aug-cc-pVTZ.dat","fluo/cyanogen_CIS(D)_aug-cc-pVTZ.dat","fluo/cyanogen_EOM-MP2_aug-cc-pVTZ.dat","fluo/cyanogen_FCI_6-31+G(d).dat","fluo/cy
return files
}
< / script >
< noscript >
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This page allows you to compare multiple dataset and perform statistical analyses to evaluate the accuracy of a given method.
All fields marked with an asterisk (< span style = "color: red;" > *< / span > ) are mandatory).
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< form id = "form_dat" action = "javascript:submitdat()" >
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< fieldset >
< legend > Import custom files< / legend >
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Import a custom file to compare its data to the reference dataset.
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< label for = "absFiles_input" > Import custom absorption data files< / label >
< input type = "file" multiple onchange = "reloadCustomFiles()" id = "absFiles_input" name = "file_abs" > < / input >
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< label for = "fluoFiles_input" > Import custom fluorescence data files< / label >
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< br >
< fieldset class = "table" >
< legend > Data selection< / legend >
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data-needbrowser='{"OS":["MacOS"]}'>⌘< / kbd > < kbd
data-neednotbrowser='{"OS":["MacOS"]}'>Ctrl< / kbd > +< kbd > A< / kbd > < / span >
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< label for = "DOI_select" class = "required" > Set< / label >
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< / div >
< / fieldset >
< br >
< fieldset >
< legend class = "required" > Nature of vertical excitations< / legend >
< p > Select the kind of vertical excitations you want to consider< / 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" >
< li >
< input type = "checkbox" onchange = "nestedCheckbox_change(event)" id = "cb_abs" value = "1" name = "datatype" >
< label for = "cb_abs" > Absorption< / label >
< / li >
< li >
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< label for = "fluo" > Fluorescence< / label >
< / li >
< / ul >
< / ul >
< / fieldset >
< br >
< fieldset id = "excitationFilter" >
< legend class = "required" > Filters< / legend >
< p > Select nature of the excited states and/or transitions< / 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 > Select if you want to include unsafe reference values in the statistics< / p >
< li id = "li_cb_unsafe" >
< input type = "checkbox" id = "cb_unsafe" name = "unsafe" >
< label for = "cb_unsafe" > Unsafe< / label >
< / li >
< / fieldset >
< br >
< fieldset >
< legend > Molecule Size< / legend >
< p > Select the molecule size (by the number of non H atoms)< / p >
< input class = "range min" airia-label = "Minimum value" data-init type = "number" id = "nHmin" onchange = "numberRangeChange(event)" >
< span > \(\leq \text{non-H atoms} \leq\)< / span >
< input class = "range max" airia-label = "Maximum value" data-init type = "number" id = "nHmax" onchange = "numberRangeChange(event)" >
< div hidden = true >
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< / div >
< / fieldset >
< br >
< fieldset >
< legend > \(\mathrm{\%T_1}\)< / legend >
< p > Select the range of single-excitation percentage \(\mathrm{\%T_1}\) of the transitions < / 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 >
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max="100" value="100">
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< input type = "submit" value = "Load" > < / input >
< / form >
< form id = "form_ref" >
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< fieldset >
< legend > Reference data for statistical analyses< / legend >
< p > Select a reference from < strong > already selected data< / strong > (by default < abbr
title="Theoretical best estimate">TBE< / abbr > if selected)< / p >
< label for = "sel_ref" > Reference< / label >
< select id = "sel_ref" onchange = "reloadStat()" > < / select >
< / fieldset >
< br >
< / fieldset >
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< p > List of selected data and their corresponding statistical analysis< / p >
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< / section >
< section >
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< table id = "stat_table" class = "datatable" >
< thead class = "sticky" >
< th scope = "col" > Method< / th >
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< th scope = "col" > Max< / th >
< th scope = "col" > < abbr title = "Mean signed error" > MSE< / abbr > < / th >
< th scope = "col" > < abbr title = "Mean absolute error" > MAE< / abbr > < / th >
< th scope = "col" > Median< / th >
< th scope = "col" > Absolute Median< / th >
< th scope = "col" > < abbr title = "Root-mean square error " > RMSE< / abbr > < / th >
< th scope = "col" > Variance< / th >
< th scope = "col" > < abbr title = "Standard deviation of the errors" > SDE< / abbr > < / th >
< / thead >
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< / tbody >
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