mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-08-25 21:51:51 +02:00
Article without DOI support
This commit is contained in:
parent
7d4f25a4b8
commit
ec92f2d802
@ -98,12 +98,12 @@ draft: false
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var data = await loadAllData()
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window.defaultDats = []
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for (const sub of Object.values(data)) {
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for (const doi of new Set(sub.map(d => d.DOI))) {
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const subdoi = sub.filter(d => (d.DOI == null ? "" : d.DOI) === doi)
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for (const article of new Set(sub.map(d => d.article))) {
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const subdoi = sub.filter(d => (d.article == null ? "" : d.article) === article)
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for (mol of uniq(subdoi.map(d => d.molecule))) {
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const submol = subdoi.filter(d => d.molecule === mol)
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const source = submol.find((d) => {
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if ((d.DOI == null ? "" : d.DOI) === "10.1021/acs.jctc.8b01205") {
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if ((d.article == null ? "" : d.article) === "10.1021/acs.jctc.8b01205") {
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return d.method.name === "CASPT2" && d.method.basis === "aug-cc-pVDZ"
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} else {
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return d.method.isTBE
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@ -119,22 +119,22 @@ draft: false
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window.defaultDats = window.defaultDats.concat(sub)
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}
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await doiCache.addRange(Array.from(new Set(window.defaultDats.filter(d => d.DOI !== null).map(d => d.DOI))))
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await doiCache.tryAddRange(Array.from(new Set(window.defaultDats.filter(d => d.article !== null).map(d => d.article))))
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window.defaultDats = window.defaultDats.sort((datfa, datfb) => {
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const DOIa = datfa.DOI
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const DOIb = datfb.DOI
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if (DOIa == null && DOIb == null) {
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const articleA = datfa.article
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const articleB = datfb.article
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if ([articleA,articleB].every(art=>!doiCache.has(art))) {
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return 0
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}
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else if (DOIa == null) {
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else if (!doiCache.has(articleA)) {
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return 1
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}
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else if (DOIb == null) {
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else if (!doiCache.has(articleB)) {
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return -1
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}
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else {
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const puba = doiCache.get(DOIa).format('data', { format: 'object' })[0]
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const pubb = doiCache.get(DOIb).format('data', { format: 'object' })[0]
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const puba = doiCache.get(articleA).format('data', { format: 'object' })[0]
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const pubb = doiCache.get(articleB).format('data', { format: 'object' })[0]
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return pubUtils.getIssuedDate(puba) - pubUtils.getIssuedDate(pubb)
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}
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})
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@ -152,7 +152,7 @@ draft: false
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}
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}
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}
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reloadSelect("DOI")
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reloadSelect("article")
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}
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async function clearSelect(BeforeName = null) {
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var selects = ((BeforeName == null) ? getAllSelect() : getAllSelectAfter(BeforeName, true))
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@ -195,7 +195,7 @@ draft: false
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function getAllVals(select) {
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var baseval = $(select).val()
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switch (select.name) {
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case "DOI":
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case "article":
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vals=baseval.reduce((accumulator,currentValue)=>accumulator.concat(JSON.parse(currentValue)),[])
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return vals
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break;
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@ -220,7 +220,7 @@ draft: false
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})
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}).map((d) => getSelectValue(d, name)))
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const publis = await (async () => {
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if (name === "DOI") {
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if (name === "article") {
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const publis = await publiDB.loadAsync()
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return publis
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}
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@ -228,7 +228,7 @@ draft: false
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return undefined
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}
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})()
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if (name === "DOI") {
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if (name === "article") {
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let newvals = []
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for (const val of vals) {
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if (val==="") {
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@ -248,7 +248,7 @@ draft: false
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}
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textSelctor = function (value) {
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switch (name) {
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case "DOI":
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case "article":
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setname = publis.findNameFromSet(value, true)
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return setname === null ? value.toString() : setname
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break;
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@ -288,8 +288,8 @@ draft: false
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break;
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case "basis":
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return data.method.basis
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case "DOI":
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return data.DOI === null ? "" : data.DOI
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case "article":
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return data.article === null ? "" : data.article
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default:
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return data[name]
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break;
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@ -305,8 +305,8 @@ draft: false
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var sdatdic = new Map()
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for (const d of window.filtData) {
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const key = JSON.stringify(d.method)
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const doi = (d.DOI == null ? "" : d.DOI)
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const SetName = publis.findSetNameFromDOI(doi,true)
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const article = (d.article == null ? "" : d.article)
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const SetName = publis.findSetNameFromArticle(article,true)
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if (!(sdatdic.has(key))) {
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sdatdic.set(key, new Map())
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}
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@ -422,15 +422,15 @@ draft: false
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})
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})
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window.T1ref = new Map()
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var dois = new Set(window.filtData.map((d) => d.DOI === null ? "" : d.DOI))
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var articles = new Set(window.filtData.map((d) => d.article === null ? "" : d.article))
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var mols = new Set(window.filtData.map((d) => d.molecule))
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await window.doiCache.addRange(dois)
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for (const doi of dois) {
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const setName = publis.findSetNameFromDOI(doi,true)
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await window.doiCache.tryAddRange(articles)
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for (const article of articles) {
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const setName = publis.findSetNameFromArticle(article,true)
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window.T1ref.set(setName, new Map())
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for (const mol of mols) {
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window.T1ref.get(setName).set(mol, new Map())
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var TBESortdat = window.dats.filter(d => (d.DOI === null ? "" : d.DOI) === doi && d.molecule === mol).sort((d1, d2) => {
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var TBESortdat = window.dats.filter(d => (d.article === null ? "" : d.article) === article && d.molecule === mol).sort((d1, d2) => {
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if (d1.method.isTBE && !d2.method.isTBE) {
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return -1
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} else if (!d1.method.isTBE && d2.method.isTBE) {
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@ -454,7 +454,7 @@ draft: false
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}
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}
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$(sel_ref).empty()
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for (const el of uniq(window.filtData.map(d => [d.method, (d.DOI === null ? null : d.DOI)]))) {
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for (const el of uniq(window.filtData.map(d => [d.method, (d.article === null ? null : d.article)]))) {
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op = $("<option/>", {
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value: JSON.stringify(el)
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}).text(el[0])
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@ -471,9 +471,9 @@ draft: false
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if (window.filtData.length > 0) {
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var PreviousSetName = undefined
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var CurrentsetName = undefined
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for (const doi of doiCache.keys()) {
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for (const article of articles) {
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paperdata = window.filtData.filter((d) => {
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return (d.DOI === null ? "" : d.DOI) == doi
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return (d.article === null ? "" : d.article) == article
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})
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var methods = uniq(paperdata.map(d => d.method))
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const sortedMethods = methods.sort((a, b) => {
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@ -496,12 +496,12 @@ draft: false
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}
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})
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var div = $('<div/>').appendTo(data)
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CurrentsetName = publis.findSetNameFromDOI(doi, true)
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CurrentsetName = publis.findSetNameFromArticle(article, true)
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if (PreviousSetName !== CurrentsetName) {
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$("<h1/>").text(CurrentsetName).appendTo(div)
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}
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if (doi!=="") {
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const doiDat = doiCache.get(doi).format('data', { format: 'object' })[0]
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if (doiCache.has(article)) {
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const doiDat = doiCache.get(article).format('data', { format: 'object' })[0]
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$("<h2/>").append($("<a>",{href:doiDat.URL,target:"_blank"}).text(doiDat.title)).appendTo(div)
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}
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var table = $("<table/>").addClass("datatable").appendTo(div)
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@ -514,8 +514,8 @@ draft: false
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adjustSticky();
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datadic = new Map()
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for (const dat of paperdata) {
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const doi = (dat.DOI == null ? "" : dat.DOI)
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const setName = publis.findSetNameFromDOI(doi,true)
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const article = (dat.article == null ? "" : dat.article)
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const setName = publis.findSetNameFromArticle(article,true)
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const key1 = dat.molecule;
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const myT1s = T1ref.get(setName).get(dat.molecule)
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if (!datadic.has(key1)) {
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@ -659,7 +659,7 @@ draft: false
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<div style="display: inline-block;">
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<label for="DOI_select" class="required">Sets</label>
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<button class="SelectAll" type="button" onclick="selectSelectAll_click(event)">Select all</button>
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<select multiple id="DOI_select" required name="DOI" onchange="reloadNextSelect(event)"></select>
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<select multiple id="DOI_select" required name="article" onchange="reloadNextSelect(event)"></select>
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</div>
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<div style="display:inline-block">
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<label for="mol_select" class="required">Molecules</label>
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@ -23,14 +23,14 @@ draft: false
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processingIndicator.isActive = true
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var div = document.getElementById("publis_div")
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const Cite = require("citation-js")
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const sdois = uniq(Object.values(await loadAllData()).flat().filter(d => d.DOI !== null).map(d => d.DOI))
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const spubliscite = await Cite.async(sdois)
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const sarticles = uniq(Object.values(await loadAllData()).flat().filter(d => d.article !== null).map(d => d.article))
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const spubliscite = await Cite.async(sarticles)
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const uospublis = spubliscite.format('data', { format: 'object' })
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const spublis = uospublis.sort((puba, pubb) => pubUtils.getIssuedDate(puba) - pubUtils.getIssuedDate(pubb))
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var myDB = await publiDB.loadAsync()
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for (const publi of spublis) {
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var art = await createPubliUI(publi, true, true)
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var setName = myDB.findSetNameFromDOI(publi.DOI, true)
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var setName = myDB.findSetNameFromArticle(publi.DOI, true)
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setsSec = $('#publis_sets')
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var mySetSec = setsSec.find(`section.publiSet[data-setName="${setName}"]`)
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if (mySetSec.length === 0) {
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@ -3,7 +3,7 @@
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# code : MRCC
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# method : ADC(2),aug-cc-pVTZ
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# geom : CC3,aug-cc-pVTZ
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# DOI : 10.1021/acs.jctc.8b00406
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# article : 10.1021/acs.jctc.8b00406
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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####################### ####################### ######################################## ############# ####### ################### ##############
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@ -3,7 +3,7 @@
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# code : MRCC
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# method : ADC(3),aug-cc-pVTZ
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# geom : CC3,aug-cc-pVTZ
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# DOI : 10.1021/acs.jctc.8b00406
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# article : 10.1021/acs.jctc.8b00406
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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####################### ####################### ######################################## ############# ####### ################### ##############
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@ -3,7 +3,7 @@
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# code : MRCC
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# method : CC2,aug-cc-pVTZ
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# geom : CC3,aug-cc-pVTZ
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# DOI : 10.1021/acs.jctc.8b00406
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# article : 10.1021/acs.jctc.8b00406
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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####################### ####################### ######################################## ############# ####### ################### ##############
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@ -3,7 +3,7 @@
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# code : Dalton
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# method : CC3(Full),aug-cc-pVQZ
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# geom : CC3,aug-cc-pVTZ
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# DOI : 10.1021/acs.jctc.8b00406
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# article : 10.1021/acs.jctc.8b00406
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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####################### ####################### ######################################## ############# ####### ################### ##############
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@ -3,7 +3,7 @@
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# code :
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# method : CC3,6-31+G(d)
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# geom : CC3,aug-cc-pVTZ
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# DOI : 10.1021/acs.jctc.8b00406
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# article : 10.1021/acs.jctc.8b00406
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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####################### ####################### ######################################## ############# ####### ################### ##############
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@ -3,7 +3,7 @@
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# code : Dalton
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# method : CC3,aug-cc-pVDZ
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# geom : CC3,aug-cc-pVTZ
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# DOI : 10.1021/acs.jctc.8b00406
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# article : 10.1021/acs.jctc.8b00406
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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####################### ####################### ######################################## ############# ####### ################### ##############
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@ -3,7 +3,7 @@
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# code : Dalton
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# method : CC3,aug-cc-pVQZ
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# geom : CC3,aug-cc-pVTZ
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# DOI : 10.1021/acs.jctc.8b00406
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# article : 10.1021/acs.jctc.8b00406
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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####################### ####################### ######################################## ############# ####### ################### ##############
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# code : Dalton
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# method : CC3,aug-cc-pVTZ
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# geom : CC3,aug-cc-pVTZ
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# DOI : 10.1021/acs.jctc.8b00406
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# article : 10.1021/acs.jctc.8b00406
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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####################### ####################### ######################################## ############# ####### ################### ##############
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@ -3,7 +3,7 @@
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# code : MRCC
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# method : CCSDR(3),aug-cc-pVTZ
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# geom : CC3,aug-cc-pVTZ
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# DOI : 10.1021/acs.jctc.8b00406
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# article : 10.1021/acs.jctc.8b00406
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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####################### ####################### ######################################## ############# ####### ################### ##############
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# code : MRCC
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# method : CCSDT-3,aug-cc-pVTZ
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# geom : CC3,aug-cc-pVTZ
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# DOI : 10.1021/acs.jctc.8b00406
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# article : 10.1021/acs.jctc.8b00406
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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####################### ####################### ######################################## ############# ####### ################### ##############
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@ -3,7 +3,7 @@
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# code :
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# method : CCSDT,6-31+G(d)
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# geom : CC3,aug-cc-pVTZ
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# DOI : 10.1021/acs.jctc.8b00406
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# article : 10.1021/acs.jctc.8b00406
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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####################### ####################### ######################################## ############# ####### ################### ##############
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@ -3,7 +3,7 @@
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# code : MRCC
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# method : CCSDT,aug-cc-pVDZ
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# geom : CC3,aug-cc-pVTZ
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# DOI : 10.1021/acs.jctc.8b00406
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# article : 10.1021/acs.jctc.8b00406
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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####################### ####################### ######################################## ############# ####### ################### ##############
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# code : MRCC
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# method : CCSDT,aug-cc-pVTZ
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# geom : CC3,aug-cc-pVTZ
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# DOI : 10.1021/acs.jctc.8b00406
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# article : 10.1021/acs.jctc.8b00406
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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####################### ####################### ######################################## ############# ####### ################### ##############
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|
@ -3,7 +3,7 @@
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# code : MRCC
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# method : CCSD,aug-cc-pVTZ
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# geom : CC3,aug-cc-pVTZ
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# DOI : 10.1021/acs.jctc.8b00406
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# article : 10.1021/acs.jctc.8b00406
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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####################### ####################### ######################################## ############# ####### ################### ##############
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|
@ -3,7 +3,7 @@
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# code : MRCC
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# method : CIS(D),aug-cc-pVTZ
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# geom : CC3,aug-cc-pVTZ
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# DOI : 10.1021/acs.jctc.8b00406
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# article : 10.1021/acs.jctc.8b00406
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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####################### ####################### ######################################## ############# ####### ################### ##############
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@ -3,7 +3,7 @@
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# code : MRCC
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# method : CIS(D∞),aug-cc-pVTZ
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# geom : CC3,aug-cc-pVTZ
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# DOI : 10.1021/acs.jctc.8b00406
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# article : 10.1021/acs.jctc.8b00406
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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####################### ####################### ######################################## ############# ####### ################### ##############
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@ -3,7 +3,7 @@
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# code : MRCC
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# method : FCI,aug-cc-pVDZ
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# geom : CC3,aug-cc-pVTZ
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# DOI : 10.1021/acs.jctc.8b00406
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# article : 10.1021/acs.jctc.8b00406
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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####################### ####################### ######################################## ############# ####### ################### ##############
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@ -3,7 +3,7 @@
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# code : MRCC
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# method : FCI,aug-cc-pVTZ
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# geom : CC3,aug-cc-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.8b00406
|
||||
# article : 10.1021/acs.jctc.8b00406
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code : MRCC
|
||||
# method : STEOM-CCSD,aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.8b00406
|
||||
# article : 10.1021/acs.jctc.8b00406
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code : MRCC
|
||||
# method : TBE(Full),CBS
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.8b00406
|
||||
# article : 10.1021/acs.jctc.8b00406
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code : MRCC
|
||||
# method : TBE,aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.8b00406
|
||||
# article : 10.1021/acs.jctc.8b00406
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code :
|
||||
# method : experimental,CBS
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.8b00406
|
||||
# article : 10.1021/acs.jctc.8b00406
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code : Q-Chem
|
||||
# method : ADC(2),aug-cc-pVTZ
|
||||
# geom : CC3,aug-CC-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.9b01216
|
||||
# article : 10.1021/acs.jctc.9b01216
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code : Dalton
|
||||
# method : CC2,aug-cc-pVTZ
|
||||
# geom : CC3,aug-CC-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.9b01216
|
||||
# article : 10.1021/acs.jctc.9b01216
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code : CFOUR
|
||||
# method : CC3(Full),aug-cc-pVQZ
|
||||
# geom : CC3,aug-CC-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.9b01216
|
||||
# article : 10.1021/acs.jctc.9b01216
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code : CFOUR
|
||||
# method : CC3,6-31+G(d)
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.9b01216
|
||||
# article : 10.1021/acs.jctc.9b01216
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code : CFOUR
|
||||
# method : CC3,aug-cc-pVDZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.9b01216
|
||||
# article : 10.1021/acs.jctc.9b01216
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code : CFOUR
|
||||
# method : CC3,aug-cc-pVQZ
|
||||
# geom : CC3,aug-CC-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.9b01216
|
||||
# article : 10.1021/acs.jctc.9b01216
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code : CFOUR
|
||||
# method : CC3,aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.9b01216
|
||||
# article : 10.1021/acs.jctc.9b01216
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code : Dalton
|
||||
# method : CCSDR(3),aug-cc-pVTZ
|
||||
# geom : CC3,aug-CC-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.9b01216
|
||||
# article : 10.1021/acs.jctc.9b01216
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code : CFOUR
|
||||
# method : CCSDT-3,aug-cc-pVTZ
|
||||
# geom : CC3,aug-CC-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.9b01216
|
||||
# article : 10.1021/acs.jctc.9b01216
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code : CFOUR
|
||||
# method : CCSDTQ,6-31+G(d)
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.9b01216
|
||||
# article : 10.1021/acs.jctc.9b01216
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code : CFOUR
|
||||
# method : CCSDT,6-31+G(d)
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.9b01216
|
||||
# article : 10.1021/acs.jctc.9b01216
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code : CFOUR
|
||||
# method : CCSDT,aug-cc-pVDZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.9b01216
|
||||
# article : 10.1021/acs.jctc.9b01216
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code : CFOUR
|
||||
# method : CCSDT,aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.9b01216
|
||||
# article : 10.1021/acs.jctc.9b01216
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code : Dalton
|
||||
# method : CCSD,aug-cc-pVTZ
|
||||
# geom : CC3,aug-CC-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.9b01216
|
||||
# article : 10.1021/acs.jctc.9b01216
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code : Gaussian
|
||||
# method : CIS(D),aug-cc-pVTZ
|
||||
# geom : CC3,aug-CC-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.9b01216
|
||||
# article : 10.1021/acs.jctc.9b01216
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code :
|
||||
# method : FCI,6-31+G(d)
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.9b01216
|
||||
# article : 10.1021/acs.jctc.9b01216
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code : MOLPRO
|
||||
# method : NEVPT2,aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.9b01216
|
||||
# article : 10.1021/acs.jctc.9b01216
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code : ORCA
|
||||
# method : STEOM-CCSD,aug-cc-pVTZ
|
||||
# geom : CC3,aug-CC-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.9b01216
|
||||
# article : 10.1021/acs.jctc.9b01216
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code :
|
||||
# method : TBE(Full),CBS
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.9b01216
|
||||
# article : 10.1021/acs.jctc.9b01216
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code :
|
||||
# method : TBE,aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.9b01216
|
||||
# article : 10.1021/acs.jctc.9b01216
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code :
|
||||
# method : experimental,CBS
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.9b01216
|
||||
# article : 10.1021/acs.jctc.9b01216
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code : MRCC
|
||||
# method : ADC(2),aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.8b00406
|
||||
# article : 10.1021/acs.jctc.8b00406
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code : MRCC
|
||||
# method : ADC(3),aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.8b00406
|
||||
# article : 10.1021/acs.jctc.8b00406
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code : MRCC
|
||||
# method : CC2,aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.8b00406
|
||||
# article : 10.1021/acs.jctc.8b00406
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code : Dalton
|
||||
# method : CC3(Full),aug-cc-pV5Z
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.8b00406
|
||||
# article : 10.1021/acs.jctc.8b00406
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code : Dalton
|
||||
# method : CC3(Full),aug-cc-pVQZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.8b00406
|
||||
# article : 10.1021/acs.jctc.8b00406
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code : Dalton
|
||||
# method : CC3(Full),d-aug-cc-pV5Z
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.8b00406
|
||||
# article : 10.1021/acs.jctc.8b00406
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code : Dalton
|
||||
# method : CC3(Full),d-aug-cc-pVQZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.8b00406
|
||||
# article : 10.1021/acs.jctc.8b00406
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code :
|
||||
# method : CC3,6-31+G(d)
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.8b00406
|
||||
# article : 10.1021/acs.jctc.8b00406
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code : Dalton
|
||||
# method : CC3,aug-cc-pVDZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.8b00406
|
||||
# article : 10.1021/acs.jctc.8b00406
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code : Dalton
|
||||
# method : CC3,aug-cc-pVQZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.8b00406
|
||||
# article : 10.1021/acs.jctc.8b00406
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code : Dalton
|
||||
# method : CC3,aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.8b00406
|
||||
# article : 10.1021/acs.jctc.8b00406
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code : Dalton
|
||||
# method : CC3,d-aug-cc-pVQZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.8b00406
|
||||
# article : 10.1021/acs.jctc.8b00406
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code : MRCC
|
||||
# method : CCSDR(3),aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.8b00406
|
||||
# article : 10.1021/acs.jctc.8b00406
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code : MRCC
|
||||
# method : CCSDT-3,aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.8b00406
|
||||
# article : 10.1021/acs.jctc.8b00406
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code :
|
||||
# method : CCSDTQ,6-31+G(d)
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.8b00406
|
||||
# article : 10.1021/acs.jctc.8b00406
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code : MRCC
|
||||
# method : CCSDTQ,aug-cc-pVDZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.8b00406
|
||||
# article : 10.1021/acs.jctc.8b00406
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code : MRCC
|
||||
# method : CCSDTQ,aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.8b00406
|
||||
# article : 10.1021/acs.jctc.8b00406
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code :
|
||||
# method : CCSDT,6-31+G(d)
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.8b00406
|
||||
# article : 10.1021/acs.jctc.8b00406
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code : MRCC
|
||||
# method : CCSDT,aug-cc-pVDZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.8b00406
|
||||
# article : 10.1021/acs.jctc.8b00406
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code : MRCC
|
||||
# method : CCSDT,aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.8b00406
|
||||
# article : 10.1021/acs.jctc.8b00406
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code : MRCC
|
||||
# method : CCSD,aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.8b00406
|
||||
# article : 10.1021/acs.jctc.8b00406
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code : MRCC
|
||||
# method : CIS(D),aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.8b00406
|
||||
# article : 10.1021/acs.jctc.8b00406
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code : MRCC
|
||||
# method : CIS(D∞),aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.8b00406
|
||||
# article : 10.1021/acs.jctc.8b00406
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code : MRCC
|
||||
# method : FCI,aug-cc-pVDZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.8b00406
|
||||
# article : 10.1021/acs.jctc.8b00406
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code : MRCC
|
||||
# method : FCI,aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.8b00406
|
||||
# article : 10.1021/acs.jctc.8b00406
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code : MRCC
|
||||
# method : STEOM-CCSD,aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.8b00406
|
||||
# article : 10.1021/acs.jctc.8b00406
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code : MRCC
|
||||
# method : TBE(Full),CBS
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.8b00406
|
||||
# article : 10.1021/acs.jctc.8b00406
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code : MRCC
|
||||
# method : TBE,aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.8b00406
|
||||
# article : 10.1021/acs.jctc.8b00406
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code :
|
||||
# method : experimental,CBS
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.8b00406
|
||||
# article : 10.1021/acs.jctc.8b00406
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code : Q-Chem
|
||||
# method : ADC(2),aug-cc-pVTZ
|
||||
# geom : CC3,aug-CC-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.9b01216
|
||||
# article : 10.1021/acs.jctc.9b01216
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code :
|
||||
# method : CASPT2,6-31+G(d)
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.8b01205
|
||||
# article : 10.1021/acs.jctc.8b01205
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code :
|
||||
# method : CASPT2,aug-cc-pVDZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.8b01205
|
||||
# article : 10.1021/acs.jctc.8b01205
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code :
|
||||
# method : CASPT2,aug-cc-pVQZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.8b01205
|
||||
# article : 10.1021/acs.jctc.8b01205
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code :
|
||||
# method : CASPT2,aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.8b01205
|
||||
# article : 10.1021/acs.jctc.8b01205
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code : Dalton
|
||||
# method : CC2,aug-cc-pVTZ
|
||||
# geom : CC3,aug-CC-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.9b01216
|
||||
# article : 10.1021/acs.jctc.9b01216
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code : CFOUR
|
||||
# method : CC3(Full),aug-cc-pVQZ
|
||||
# geom : CC3,aug-CC-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.9b01216
|
||||
# article : 10.1021/acs.jctc.9b01216
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code : CFOUR
|
||||
# method : CC3,6-31+G(d)
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.9b01216
|
||||
# article : 10.1021/acs.jctc.9b01216
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code :
|
||||
# method : CC3,6-31+G(d)
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.8b01205
|
||||
# article : 10.1021/acs.jctc.8b01205
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code : CFOUR
|
||||
# method : CC3,aug-cc-pVDZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.9b01216
|
||||
# article : 10.1021/acs.jctc.9b01216
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code :
|
||||
# method : CC3,aug-cc-pVDZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.8b01205
|
||||
# article : 10.1021/acs.jctc.8b01205
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code : CFOUR
|
||||
# method : CC3,aug-cc-pVQZ
|
||||
# geom : CC3,aug-CC-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.9b01216
|
||||
# article : 10.1021/acs.jctc.9b01216
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code : CFOUR
|
||||
# method : CC3,aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.9b01216
|
||||
# article : 10.1021/acs.jctc.9b01216
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code :
|
||||
# method : CC3,aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.8b01205
|
||||
# article : 10.1021/acs.jctc.8b01205
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code : Dalton
|
||||
# method : CCSDR(3),aug-cc-pVTZ
|
||||
# geom : CC3,aug-CC-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.9b01216
|
||||
# article : 10.1021/acs.jctc.9b01216
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code : CFOUR
|
||||
# method : CCSDT-3,aug-cc-pVTZ
|
||||
# geom : CC3,aug-CC-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.9b01216
|
||||
# article : 10.1021/acs.jctc.9b01216
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code : CFOUR
|
||||
# method : CCSDT,6-31+G(d)
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.9b01216
|
||||
# article : 10.1021/acs.jctc.9b01216
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code : CFOUR
|
||||
# method : CCSDT,aug-cc-pVDZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.9b01216
|
||||
# article : 10.1021/acs.jctc.9b01216
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code : CFOUR
|
||||
# method : CCSDT,aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.9b01216
|
||||
# article : 10.1021/acs.jctc.9b01216
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code : Dalton
|
||||
# method : CCSD,aug-cc-pVTZ
|
||||
# geom : CC3,aug-CC-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.9b01216
|
||||
# article : 10.1021/acs.jctc.9b01216
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code : Gaussian
|
||||
# method : CIS(D),aug-cc-pVTZ
|
||||
# geom : CC3,aug-CC-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.9b01216
|
||||
# article : 10.1021/acs.jctc.9b01216
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code :
|
||||
# method : FCI,6-31+G(d)
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.9b01216
|
||||
# article : 10.1021/acs.jctc.9b01216
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code :
|
||||
# method : FCI,6-31+G(d)
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.8b01205
|
||||
# article : 10.1021/acs.jctc.8b01205
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code :
|
||||
# method : MS-CASPT2,6-31+G(d)
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.8b01205
|
||||
# article : 10.1021/acs.jctc.8b01205
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code :
|
||||
# method : MS-CASPT2,aug-cc-pVDZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.8b01205
|
||||
# article : 10.1021/acs.jctc.8b01205
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
@ -3,7 +3,7 @@
|
||||
# code :
|
||||
# method : MS-CASPT2,aug-cc-pVQZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.8b01205
|
||||
# article : 10.1021/acs.jctc.8b01205
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
|
Some files were not shown because too many files have changed in this diff Show More
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Reference in New Issue
Block a user