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Merge branch 'master' into QUEST2
This commit is contained in:
commit
b8e8b52383
@ -16,7 +16,7 @@ draft: false
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<script src="/js/processingIndicator.js"></script>
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<script src="/js/processingIndicator.js"></script>
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<script src="/js/noNan.js"></script>
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<script src="/js/noNan.js"></script>
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<script src="/js/websiteFile.js"></script>
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<script src="/js/websiteFile.js"></script>
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<script src="/js/getSets.js"></script>
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<script src="/js/getPublis.js"></script>
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||||||
<script src="https://cdn.rawgit.com/larsgw/citation.js/archive/citation.js/citation-0.4.0-9.js"
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<script src="https://cdn.rawgit.com/larsgw/citation.js/archive/citation.js/citation-0.4.0-9.js"
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type="text/javascript"></script>
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type="text/javascript"></script>
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<script src="/js/DOICache.js"></script>
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<script src="/js/DOICache.js"></script>
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||||||
@ -24,6 +24,7 @@ draft: false
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|||||||
<script src="/js/selectSelectAll.js"></script>
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<script src="/js/selectSelectAll.js"></script>
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||||||
<script src="https://unpkg.com/simple-statistics@7.0.2/dist/simple-statistics.min.js"></script>
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<script src="https://unpkg.com/simple-statistics@7.0.2/dist/simple-statistics.min.js"></script>
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||||||
<script src="https://cdn.jsdelivr.net/npm/bowser@2.5.3/es5.min.js"></script>
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<script src="https://cdn.jsdelivr.net/npm/bowser@2.5.3/es5.min.js"></script>
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<script src="https://cdnjs.cloudflare.com/ajax/libs/js-yaml/3.13.1/js-yaml.min.js"></script>
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<script src="/js/numberUtils.js"></script>
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<script src="/js/numberUtils.js"></script>
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<script>
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<script>
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||||||
function adjustSticky() {
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function adjustSticky() {
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||||||
@ -184,7 +185,16 @@ draft: false
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|||||||
return $(el).val().includes(getSelectValue(d, el.name))
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return $(el).val().includes(getSelectValue(d, el.name))
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})
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})
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||||||
}).map((d) => getSelectValue(d, name)))
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}).map((d) => getSelectValue(d, name)))
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||||||
const sets = (name === "DOI") ? await getSets() : undefined
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const sets = await (async ()=>{
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if(name === "DOI"){
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const publis=await getPublis()
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const sets=publis.sets
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||||||
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return sets
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||||||
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}
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||||||
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else{
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||||||
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return undefined
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}
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||||||
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})()
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for (const val of vals) {
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for (const val of vals) {
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if (val !== null) {
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if (val !== null) {
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$("<option/>", {
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$("<option/>", {
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@ -224,9 +234,8 @@ draft: false
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|||||||
const keydic = sdatdic.get(key)
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const keydic = sdatdic.get(key)
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||||||
if ((!exc.isUnsafe || window.filterParams[0]) && ((exc.type & window.filterParams[1]) !== 0) && ((exc.VertExcitationKind & window.filterParams[2]) !== 0)) {
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if ((!exc.isUnsafe || window.filterParams[0]) && ((exc.type & window.filterParams[1]) !== 0) && ((exc.VertExcitationKind & window.filterParams[2]) !== 0)) {
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||||||
if (!(keydic.has(key2))) {
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if (!(keydic.has(key2))) {
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||||||
keydic.set(key2, [])
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keydic.set(key2,exc.value)
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||||||
}
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}
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||||||
keydic.get(key2).push(exc.value)
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||||||
}
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}
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||||||
}
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}
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||||||
}
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}
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||||||
@ -251,7 +260,8 @@ draft: false
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|||||||
th.clone().text(meth.toString("\n").split('-').join('\u2011')).appendTo(row)
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th.clone().text(meth.toString("\n").split('-').join('\u2011')).appendTo(row)
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||||||
var thdoi = th.clone()
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var thdoi = th.clone()
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||||||
var publi = doiCache.get(doi, true)
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var publi = doiCache.get(doi, true)
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||||||
const sets = await getSets()
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const publis = await getPublis()
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||||||
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const sets=publis.sets
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||||||
if (sets.has(doi)) {
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if (sets.has(doi)) {
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||||||
var str = sets.get(doi)
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var str = sets.get(doi)
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||||||
$(thdoi).append(str + " ")
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$(thdoi).append(str + " ")
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||||||
@ -342,7 +352,7 @@ draft: false
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|||||||
var data = $("#data")
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var data = $("#data")
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||||||
$(data).empty();
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$(data).empty();
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||||||
if (window.filtData.length > 0) {
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if (window.filtData.length > 0) {
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||||||
var sets = await getSets()
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const sets = (await getPublis()).sets
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||||||
for (const doi of doiCache.keys()) {
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for (const doi of doiCache.keys()) {
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||||||
paperdata = window.filtData.filter((d) => {
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paperdata = window.filtData.filter((d) => {
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||||||
return d.DOI.string == doi
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return d.DOI.string == doi
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||||||
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|||||||
@ -5,12 +5,13 @@ draft: false
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|||||||
---
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---
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||||||
<link rel="stylesheet" type="text/css" href="/css/publi.css" />
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<link rel="stylesheet" type="text/css" href="/css/publi.css" />
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||||||
<script src="/js/data.js" type="text/javascript"></script>
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<script src="/js/data.js" type="text/javascript"></script>
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||||||
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<script src="https://cdnjs.cloudflare.com/ajax/libs/js-yaml/3.13.1/js-yaml.min.js"></script>
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||||||
<script src="/js/loadAllData.js" type="text/javascript"></script>
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<script src="/js/loadAllData.js" type="text/javascript"></script>
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||||||
<script src="/js/getFullDataPath.js" type="text/javascript"></script>
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<script src="/js/getFullDataPath.js" type="text/javascript"></script>
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||||||
<script src="/js/getTextFromFile.js" type="text/javascript"></script>
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<script src="/js/getTextFromFile.js" type="text/javascript"></script>
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||||||
<script src="/js/trueTypeOf.js" type="text/javascript"></script>
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<script src="/js/trueTypeOf.js" type="text/javascript"></script>
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||||||
<script src="/js/uniq.js"></script>
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<script src="/js/uniq.js"></script>
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||||||
<script src="/js/getSets.js"></script>
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<script src="/js/getPublis.js"></script>
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||||||
<script src="/js/websiteFile.js"></script>
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<script src="/js/websiteFile.js"></script>
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||||||
<script src="/js/numberUtils.js"></script>
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<script src="/js/numberUtils.js"></script>
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||||||
<script src="/js/createPubliUI.js"></script>
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<script src="/js/createPubliUI.js"></script>
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||||||
@ -19,16 +20,30 @@ draft: false
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|||||||
window.onload = async function () {
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window.onload = async function () {
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||||||
var div = document.getElementById("publis_div")
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var div = document.getElementById("publis_div")
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||||||
const Cite = require("citation-js")
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const Cite = require("citation-js")
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||||||
const dois = uniq(Object.values(await loadAllData()).flat().map(d => d.DOI.string))
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const sdois = uniq(Object.values(await loadAllData()).flat().map(d => d.DOI.string))
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||||||
const publiscite = await Cite.async(dois)
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const spubliscite = await Cite.async(sdois)
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||||||
const sets = await getSets()
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const pubs = await getPublis()
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||||||
const publis = publiscite.format('data', { format: 'object' })
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const spublis = spubliscite.format('data', { format: 'object' })
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||||||
for (const publi of publis) {
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for (const publi of spublis) {
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||||||
art=createPubliUI(publi,sets,true)
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art=createPubliUI(publi,pubs.sets,true)
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||||||
$(art).appendTo("<li/>").appendTo("#publis_ul")
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$(art).appendTo("#publis_sets")
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||||||
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}
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||||||
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const odois=Array.from(pubs.others.keys())
|
||||||
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const opubliscite = await Cite.async(odois)
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||||||
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const opublis = opubliscite.format('data', { format: 'object' })
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||||||
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for (const publi of opublis) {
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||||||
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art=createPubliUI(publi,pubs.others,true)
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||||||
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$(art).appendTo("#publis_others")
|
||||||
}
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}
|
||||||
}
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}
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||||||
</script>
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</script>
|
||||||
<ul class="publis-list" id="publis_ul">
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<section class="publis-list" id="publis_sets">
|
||||||
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<header>
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||||||
</ul>
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<h2>Sets</h2>
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||||||
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</header>
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||||||
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</section>
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||||||
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<section class="publis" id="publis_others">
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||||||
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<header>
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||||||
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<h2>Others</h2>
|
||||||
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</header>
|
||||||
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</section>
|
||||||
@ -12,7 +12,8 @@ draft: false
|
|||||||
<script src="/js/getTextFromFile.js" type="text/javascript"></script>
|
<script src="/js/getTextFromFile.js" type="text/javascript"></script>
|
||||||
<script src="/js/trueTypeOf.js" type="text/javascript"></script>
|
<script src="/js/trueTypeOf.js" type="text/javascript"></script>
|
||||||
<script src="/js/noNan.js"></script>
|
<script src="/js/noNan.js"></script>
|
||||||
<script src="/js/getSets.js"></script>
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<script src="/js/getPUblis.js"></script>
|
||||||
|
<script src="https://cdnjs.cloudflare.com/ajax/libs/js-yaml/3.13.1/js-yaml.min.js"></script>
|
||||||
<script src="/js/websiteFile.js"></script>
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<script src="/js/websiteFile.js"></script>
|
||||||
{{< getDataFilesName >}}
|
{{< getDataFilesName >}}
|
||||||
<script>
|
<script>
|
||||||
@ -103,7 +104,7 @@ draft: false
|
|||||||
case DOI.name:
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case DOI.name:
|
||||||
var publi = await Cite.async(element.string)
|
var publi = await Cite.async(element.string)
|
||||||
var publiel=$("<div/>")
|
var publiel=$("<div/>")
|
||||||
const sets=await getSets()
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const sets=(await getPublis()).sets()
|
||||||
if(sets.has(element.string)){
|
if(sets.has(element.string)){
|
||||||
$(publiel).append(sets.get(element.string))
|
$(publiel).append(sets.get(element.string))
|
||||||
}
|
}
|
||||||
|
|||||||
@ -31,8 +31,8 @@
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|||||||
\begin{tabular}{llcccccc}
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\begin{tabular}{llcccccc}
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||||||
& & & & TBE(FC)& \multicolumn{3}{c}{Corrected TBE} \\
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& & & & TBE(FC)& \multicolumn{3}{c}{Corrected TBE} \\
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& State & $f$ & \%$T_1$ & AVTZ & Method & Corr. & Value \\
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& State & $f$ & \%$T_1$ & AVTZ & Method & Corr. & Value \\
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Acetaldehyde &$^1A''(\mathrm{V};n \rightarrow \pis)$ & 0.000 &91.3& 4.31 & {\exCI}/AVTZ & AVQZ &4.31 \\
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Acetaldehyde &$^1A^{\prime\prime}(\mathrm{V};n \rightarrow \pis)$ & 0.000 &91.3& 4.31 & {\exCI}/AVTZ & AVQZ &4.31 \\
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||||||
&$^3A''(\mathrm{V};n \rightarrow \pis)$ & &97.9& 3.97$^a$ & {\exCI}/AVDZ & AVQZ &3.98 \\
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&$^3A^{\prime\prime}(\mathrm{V};n \rightarrow \pis)$ & &97.9& 3.97$^a$ & {\exCI}/AVDZ & AVQZ &3.98 \\
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||||||
Acetylene &$^1\Sigma_u^- (\mathrm{V};\pi \rightarrow \pis)$ & &96.5& 7.10 & {\exCI}/AVTZ & dAV5Z &7.10 \\
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Acetylene &$^1\Sigma_u^- (\mathrm{V};\pi \rightarrow \pis)$ & &96.5& 7.10 & {\exCI}/AVTZ & dAV5Z &7.10 \\
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||||||
&$^1\Delta_u (\mathrm{V};\pi \rightarrow \pis)$ & &93.3& 7.44 & & &7.44 \\
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&$^1\Delta_u (\mathrm{V};\pi \rightarrow \pis)$ & &93.3& 7.44 & & &7.44 \\
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||||||
&$^3\Sigma_u^+ (\mathrm{V};\pi \rightarrow \pis)$ & &99.2& 5.53 & & &5.56 \\
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&$^3\Sigma_u^+ (\mathrm{V};\pi \rightarrow \pis)$ & &99.2& 5.53 & & &5.56 \\
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@ -67,7 +67,7 @@
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|||||||
&$^3A_1 (\mathrm{V};\pi \rightarrow \pis)$ & &98.6 &4.05 & {\exCI}/AVTZ & dAVQZ &4.05 \\
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&$^3A_1 (\mathrm{V};\pi \rightarrow \pis)$ & &98.6 &4.05 & {\exCI}/AVTZ & dAVQZ &4.05 \\
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||||||
&$^3B_1 (\Ryd;\pi \rightarrow 3s)$ & &98.0 &5.35 & & &5.40 \\
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&$^3B_1 (\Ryd;\pi \rightarrow 3s)$ & &98.0 &5.35 & & &5.40 \\
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&$^3A_1 (\Ryd;\pi \rightarrow 3p)$ & &98.5 &6.82 & & &6.72 \\
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&$^3A_1 (\Ryd;\pi \rightarrow 3p)$ & &98.5 &6.82 & & &6.72 \\
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&$^1A'' [\mathrm{F}] (\mathrm{V};\pi \rightarrow \pis)$ & &87.4 &0.71 & & & 0.70 \\
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&$^1A^{\prime\prime} [\mathrm{F}] (\mathrm{V};\pi \rightarrow \pis)$ & &87.4 &0.71 & & & 0.70 \\
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Dinitrogen &$^1\Pi_g (\mathrm{V};n \rightarrow \pis)$ & &92.6 &9.34 & {\exCI}/AVQZ&dAV5Z &9.33 \\
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Dinitrogen &$^1\Pi_g (\mathrm{V};n \rightarrow \pis)$ & &92.6 &9.34 & {\exCI}/AVQZ&dAV5Z &9.33 \\
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&$^1\Sigma_u^- (\mathrm{V};\pi \rightarrow \pis)$ & &97.2 &9.88 & & &9.91 \\
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&$^1\Sigma_u^- (\mathrm{V};\pi \rightarrow \pis)$ & &97.2 &9.88 & & &9.91 \\
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&$^1\Delta_u (\mathrm{V};\pi \rightarrow \pis)$ & 0.000 &95.9 &10.29 & & &10.31 \\
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&$^1\Delta_u (\mathrm{V};\pi \rightarrow \pis)$ & 0.000 &95.9 &10.29 & & &10.31 \\
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@ -98,13 +98,13 @@
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&$^3B_2 (\Ryd;n \rightarrow 3p)$ & &97.4 &7.94 & & &7.96 \\
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&$^3B_2 (\Ryd;n \rightarrow 3p)$ & &97.4 &7.94 & & &7.96 \\
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&$^3A_1 (\Ryd;n \rightarrow 3p)$ & &97.2 &8.10 & & &8.15 \\
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&$^3A_1 (\Ryd;n \rightarrow 3p)$ & &97.2 &8.10 & & &8.15 \\
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&$^3B_1 (\Ryd;n \rightarrow 3d)$ & &97.9 &8.42 & & &8.42 \\
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&$^3B_1 (\Ryd;n \rightarrow 3d)$ & &97.9 &8.42 & & &8.42 \\
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&$^1A'' [\mathrm{F}] (\mathrm{V};n \rightarrow \pis)$ & &87.8 &2.80 & & &2.80 \\
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&$^1A^{\prime\prime} [\mathrm{F}] (\mathrm{V};n \rightarrow \pis)$ & &87.8 &2.80 & & &2.80 \\
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Formamide &$^1A'' (\mathrm{V};n \rightarrow \pis)$ &0.000 &90.8 &5.65$^a$ &{\exCI}/AVDZ& AVQZ &5.63 \\
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Formamide &$^1A^{\prime\prime} (\mathrm{V};n \rightarrow \pis)$ &0.000 &90.8 &5.65$^a$ &{\exCI}/AVDZ& AVQZ &5.63 \\
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&$^1A' (\Ryd;n \rightarrow 3s)$ &0.001 &88.6 &6.77$^a$ & & &6.81 \\
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&$^1A^\prime (\Ryd;n \rightarrow 3s)$ &0.001 &88.6 &6.77$^a$ & & &6.81 \\
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&$^1A' (\mathrm{V};\pi \rightarrow \pis)$ &0.251 &89.3 &7.63 &{\exCI}/AVTZ & AVQZ &7.64 \\
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&$^1A^\prime (\mathrm{V};\pi \rightarrow \pis)$ &0.251 &89.3 &7.63 &{\exCI}/AVTZ & AVQZ &7.64 \\
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&$^1A' (\Ryd;n \rightarrow 3p)$ &0.111 &89.6 &7.38$^b$ &{\CCSDT}/AVTZ& AVQZ &7.41 \\
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&$^1A^\prime (\Ryd;n \rightarrow 3p)$ &0.111 &89.6 &7.38$^b$ &{\CCSDT}/AVTZ& AVQZ &7.41 \\
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||||||
&$^3A'' (\mathrm{V};n \rightarrow \pis)$ & &97.7 &5.38$^c$ &{\exCI}/AVDZ& AVQZ &5.37 \\
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&$^3A^{\prime\prime} (\mathrm{V};n \rightarrow \pis)$ & &97.7 &5.38$^c$ &{\exCI}/AVDZ& AVQZ &5.37 \\
|
||||||
&$^3A' (\mathrm{V};\pi \rightarrow \pis)$ & &98.2 &5.81$^c$ & & &5.81 \\
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&$^3A^\prime (\mathrm{V};\pi \rightarrow \pis)$ & &98.2 &5.81$^c$ & & &5.81 \\
|
||||||
Hydrogen chloride & $^1\Pi (\mathrm{CT})$ &0.056 &94.3 &7.84 & {\exCI}/AVQZ &dAV5Z &7.86 \\
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Hydrogen chloride & $^1\Pi (\mathrm{CT})$ &0.056 &94.3 &7.84 & {\exCI}/AVQZ &dAV5Z &7.86 \\
|
||||||
Hydrogen sulfide &$^1A_2 (\Ryd;n \rightarrow 4p)$ & &94.6 &6.18 & {\exCI}/AVQZ &dAV5Z &6.10 \\
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Hydrogen sulfide &$^1A_2 (\Ryd;n \rightarrow 4p)$ & &94.6 &6.18 & {\exCI}/AVQZ &dAV5Z &6.10 \\
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||||||
&$^1B_1 (\Ryd;n \rightarrow 4s)$ & 0.063 &94.3 &6.24 & & &6.29 \\
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&$^1B_1 (\Ryd;n \rightarrow 4s)$ & 0.063 &94.3 &6.24 & & &6.29 \\
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||||||
@ -117,15 +117,15 @@
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|||||||
&$^3A_1 (\mathrm{V};\pi \rightarrow \pis)$ & &98.6 &5.61 & & &5.60 \\
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&$^3A_1 (\mathrm{V};\pi \rightarrow \pis)$ & &98.6 &5.61 & & &5.60 \\
|
||||||
&$^3B_1 (\Ryd;n \rightarrow 3s)$ & &98.1 &5.79 & & &5.85 \\
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&$^3B_1 (\Ryd;n \rightarrow 3s)$ & &98.1 &5.79 & & &5.85 \\
|
||||||
&$^3A_2 (\Ryd;\pi \rightarrow 3p)$ & &94.4 &7.12 & & &7.14 \\
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&$^3A_2 (\Ryd;\pi \rightarrow 3p)$ & &94.4 &7.12 & & &7.14 \\
|
||||||
&$^1A'' [\mathrm{F}] (\mathrm{V};\pi \rightarrow \pis)$ & &87.9 &1.00 & & &1.00 \\
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&$^1A^{\prime\prime} [\mathrm{F}] (\mathrm{V};\pi \rightarrow \pis)$ & &87.9 &1.00 & & &1.00 \\
|
||||||
Methanimine &$^1A''(\mathrm{V}; n \rightarrow \pis)$ &0.003 &90.7 &5.23 &{\exCI}/AVTZ & dAVQZ &5.21 \\
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Methanimine &$^1A^{\prime\prime}(\mathrm{V}; n \rightarrow \pis)$ &0.003 &90.7 &5.23 &{\exCI}/AVTZ & dAVQZ &5.21 \\
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||||||
&$^3A'' (\mathrm{V}; n \rightarrow \pis)$ & &98.1 &4.65 & & &4.64 \\
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&$^3A^{\prime\prime} (\mathrm{V}; n \rightarrow \pis)$ & &98.1 &4.65 & & &4.64 \\
|
||||||
Nitrosomethane&$^1A'' (\mathrm{V};n \rightarrow \pis)$ & 0.000 &93.0 &1.96$^a$ & {\exCI}/AVDZ & AVQZ &1.95 \\
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Nitrosomethane&$^1A^{\prime\prime} (\mathrm{V};n \rightarrow \pis)$ & 0.000 &93.0 &1.96$^a$ & {\exCI}/AVDZ & AVQZ &1.95 \\
|
||||||
&$^1A' (\mathrm{V};n,n \rightarrow \pis,\pis)$ &0.000 &2.5 &\emph{4.72} & {\exCI}/AVTZ & AVQZ & \emph{4.69} \\
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&$^1A^\prime (\mathrm{V};n,n \rightarrow \pis,\pis)$ &0.000 &2.5 &\emph{4.72} & {\exCI}/AVTZ & AVQZ & \emph{4.69} \\
|
||||||
&$^1A' (\Ryd;n \rightarrow 3s/3p)$ &0.006 &90.8 &6.40$^a$ &{\exCI}/AVDZ & AVQZ &6.42 \\
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&$^1A^\prime (\Ryd;n \rightarrow 3s/3p)$ &0.006 &90.8 &6.40$^a$ &{\exCI}/AVDZ & AVQZ &6.42 \\
|
||||||
&$^3A'' (\mathrm{V};n \rightarrow \pis)$ & &98.4 &1.16 & & &1.16 \\
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&$^3A^{\prime\prime} (\mathrm{V};n \rightarrow \pis)$ & &98.4 &1.16 & & &1.16 \\
|
||||||
&$^3A' (\mathrm{V};\pi \rightarrow \pis)$ & &98.9 &5.60 & & &5.61 \\
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&$^3A^\prime (\mathrm{V};\pi \rightarrow \pis)$ & &98.9 &5.60 & & &5.61 \\
|
||||||
&$^1A'' [\mathrm{F}] (\mathrm{V};n \rightarrow \pis)$ & &92.7&1.67$^a$ &{\exCI}/AVDZ & AVQZ &1.66 \\
|
&$^1A^{\prime\prime} [\mathrm{F}] (\mathrm{V};n \rightarrow \pis)$ & &92.7&1.67$^a$ &{\exCI}/AVDZ & AVQZ &1.66 \\
|
||||||
Streptocyanine-C1&$^1B_2 (\mathrm{V};\pi \rightarrow \pis)$ & 0.347 &88.7&7.13$^a$ & {\exCI}/AVDZ & AVQZ &7.12 \\
|
Streptocyanine-C1&$^1B_2 (\mathrm{V};\pi \rightarrow \pis)$ & 0.347 &88.7&7.13$^a$ & {\exCI}/AVDZ & AVQZ &7.12 \\
|
||||||
& $^3B_2 (\mathrm{V};\pi \rightarrow \pis)$ & &98.3 &5.52 & {\exCI}/AVTZ & AVQZ &5.52 \\
|
& $^3B_2 (\mathrm{V};\pi \rightarrow \pis)$ & &98.3 &5.52 & {\exCI}/AVTZ & AVQZ &5.52 \\
|
||||||
Thioformaldehyde&$^1A_2 (\mathrm{V};n \rightarrow \pis)$ & &89.3 &2.22 & {\exCI}/AVTZ & dAVQZ &2.20 \\
|
Thioformaldehyde&$^1A_2 (\mathrm{V};n \rightarrow \pis)$ & &89.3 &2.22 & {\exCI}/AVTZ & dAVQZ &2.20 \\
|
||||||
|
|||||||
@ -70,11 +70,11 @@
|
|||||||
&$^3B_1 (\mathrm{R};n \rightarrow 3d)$ &8.42 &8.57 &8.39 &8.52 &8.36 &8.43 & & &8.41 &8.40 &8.41$^a$&8.39 &8.32 \\
|
&$^3B_1 (\mathrm{R};n \rightarrow 3d)$ &8.42 &8.57 &8.39 &8.52 &8.36 &8.43 & & &8.41 &8.40 &8.41$^a$&8.39 &8.32 \\
|
||||||
&$^1A^{\prime\prime} [\mathrm{F}] (\mathrm{V};n \rightarrow \pi^\star)$ &2.80 &2.90 &2.71 &2.97 &2.81 &2.93 &2.86 &2.86 &2.84 &2.82 &2.84$^a$&2.71 &2.77 \\
|
&$^1A^{\prime\prime} [\mathrm{F}] (\mathrm{V};n \rightarrow \pi^\star)$ &2.80 &2.90 &2.71 &2.97 &2.81 &2.93 &2.86 &2.86 &2.84 &2.82 &2.84$^a$&2.71 &2.77 \\
|
||||||
Formamide &$^1A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star)$ &5.65 &5.58 &5.45 &5.69 &5.72 &5.69 &5.66 &5.67 &5.66 &5.63$^b$& &5.45 &5.75 \\
|
Formamide &$^1A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star)$ &5.65 &5.58 &5.45 &5.69 &5.72 &5.69 &5.66 &5.67 &5.66 &5.63$^b$& &5.45 &5.75 \\
|
||||||
&$^1A' (\mathrm{R};n \rightarrow 3s)$ &6.77 &6.82$^d$&6.26$^d$&6.31$^d$&6.94 &6.99 &6.83 &6.83 &6.74 &6.74 & &6.26$^d$&7.20 \\
|
&$^1A^\prime (\mathrm{R};n \rightarrow 3s)$ &6.77 &6.82$^d$&6.26$^d$&6.31$^d$&6.94 &6.99 &6.83 &6.83 &6.74 &6.74 & &6.26$^d$&7.20 \\
|
||||||
&$^1A' (\mathrm{V};\pi \rightarrow \pi^\star)$ &7.63 &6.84$^d$&7.39$^d$&7.55$^d$& &7.55$^d$&7.44 &7.68$^d$&7.62$^d$&7.61$^b$& &7.39$^d$&7.80$^d$\\
|
&$^1A^\prime (\mathrm{V};\pi \rightarrow \pi^\star)$ &7.63 &6.84$^d$&7.39$^d$&7.55$^d$& &7.55$^d$&7.44 &7.68$^d$&7.62$^d$&7.61$^b$& &7.39$^d$&7.80$^d$\\
|
||||||
&$^1A' (\mathrm{R};n \rightarrow 3p)$ &7.38 &6.89$^d$&6.83$^d$&6.89$^d$& &7.78$^d$&7.65 &7.46$^d$&7.40$^d$&7.38$^b$& &6.83$^d$&8.12$^d$\\
|
&$^1A^\prime (\mathrm{R};n \rightarrow 3p)$ &7.38 &6.89$^d$&6.83$^d$&6.89$^d$& &7.78$^d$&7.65 &7.46$^d$&7.40$^d$&7.38$^b$& &6.83$^d$&8.12$^d$\\
|
||||||
&$^3A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star)$ &5.38 &5.31 &5.15 &5.36 &5.29 &5.36 & & &5.38 &5.35$^b$& &5.15 &5.42 \\
|
&$^3A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star)$ &5.38 &5.31 &5.15 &5.36 &5.29 &5.36 & & &5.38 &5.35$^b$& &5.15 &5.42 \\
|
||||||
&$^3A' (\mathrm{V};\pi \rightarrow \pi^\star)$ &5.81 &6.07 &5.88 &5.99 &5.74 &5.77 & & &5.82 &5.80$^b$& &5.88 &5.63 \\
|
&$^3A^\prime (\mathrm{V};\pi \rightarrow \pi^\star)$ &5.81 &6.07 &5.88 &5.99 &5.74 &5.77 & & &5.82 &5.80$^b$& &5.88 &5.63 \\
|
||||||
Hydrogen chloride & $^1\Pi (\mathrm{CT})$ &7.84 &7.98 &7.97 &7.96 &7.91 &7.91 &7.84 &7.85 &7.84 &7.83 &7.84 &7.97 &7.79 \\
|
Hydrogen chloride & $^1\Pi (\mathrm{CT})$ &7.84 &7.98 &7.97 &7.96 &7.91 &7.91 &7.84 &7.85 &7.84 &7.83 &7.84 &7.97 &7.79 \\
|
||||||
Hydrogen sulfide &$^1A_2 (\mathrm{R};n \rightarrow 4p)$ &6.18 &6.38 &6.37 &6.35 &6.23 &6.25 &6.25 &6.23 &6.19 &6.18 &6.18 &6.37 &6.05 \\
|
Hydrogen sulfide &$^1A_2 (\mathrm{R};n \rightarrow 4p)$ &6.18 &6.38 &6.37 &6.35 &6.23 &6.25 &6.25 &6.23 &6.19 &6.18 &6.18 &6.37 &6.05 \\
|
||||||
&$^1B_1 (\mathrm{R};n \rightarrow 4s)$ &6.24 &6.33 &6.34 &6.30 &6.31 &6.29 &6.29 &6.28 &6.24 &6.24 &6.24 &6.34 &6.18 \\
|
&$^1B_1 (\mathrm{R};n \rightarrow 4s)$ &6.24 &6.33 &6.34 &6.30 &6.31 &6.29 &6.29 &6.28 &6.24 &6.24 &6.24 &6.34 &6.18 \\
|
||||||
@ -91,12 +91,12 @@
|
|||||||
Methanimine &$^1A^{\prime\prime}(\mathrm{V}; n \rightarrow \pi^\star)$ &5.23 &5.38 &5.29 &5.32 &5.20 &5.28 &5.20 &5.22 &5.20 &5.19 &5.20$^a$&5.29 &5.05 \\
|
Methanimine &$^1A^{\prime\prime}(\mathrm{V}; n \rightarrow \pi^\star)$ &5.23 &5.38 &5.29 &5.32 &5.20 &5.28 &5.20 &5.22 &5.20 &5.19 &5.20$^a$&5.29 &5.05 \\
|
||||||
&$^3A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star)$ &4.65 &4.71 &4.61 &4.65 &4.62 &4.63 & & &4.61 &4.61 &4.61$^a$&4.61 &4.44 \\
|
&$^3A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star)$ &4.65 &4.71 &4.61 &4.65 &4.62 &4.63 & & &4.61 &4.61 &4.61$^a$&4.61 &4.44 \\
|
||||||
Nitrosomethane&$^1A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star)$ &1.96 &2.03 &1.88 &1.98 &1.80 &1.98 &1.96 &1.96 &1.96 &1.95 & &1.88 &1.72 \\
|
Nitrosomethane&$^1A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star)$ &1.96 &2.03 &1.88 &1.98 &1.80 &1.98 &1.96 &1.96 &1.96 &1.95 & &1.88 &1.72 \\
|
||||||
&$^1A' (\mathrm{V};n,n \rightarrow \pi^\star,\pi^\star)$ &4.72 & & & & & & &6.02 &5.76 &5.29 & & &3.00 \\
|
&$^1A^\prime (\mathrm{V};n,n \rightarrow \pi^\star,\pi^\star)$ &4.72 & & & & & & &6.02 &5.76 &5.29 & & &3.00 \\
|
||||||
&$^1A' (\mathrm{R};n \rightarrow 3s/3p)$ &6.40 &5.89 &5.86 &5.84 &6.51 &6.43 &6.33 &6.38 &6.31 &6.30 & &5.86 &6.48 \\
|
&$^1A^\prime (\mathrm{R};n \rightarrow 3s/3p)$ &6.40 &5.89 &5.86 &5.84 &6.51 &6.43 &6.33 &6.38 &6.31 &6.30 & &5.86 &6.48 \\
|
||||||
&$^3A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star)$ &1.16 &1.18 &1.03 &1.12 &0.99 &1.11 & & &1.14 &1.13 & &1.03 &0.84 \\
|
&$^3A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star)$ &1.16 &1.18 &1.03 &1.12 &0.99 &1.11 & & &1.14 &1.13 & &1.03 &0.84 \\
|
||||||
&$^3A' (\mathrm{V};\pi \rightarrow \pi^\star)$ &5.60 &5.89 &5.75 &5.74 &5.04 &5.43 & & &5.51 &5.51$^b$& &5.75 &5.04 \\
|
&$^3A^\prime (\mathrm{V};\pi \rightarrow \pi^\star)$ &5.60 &5.89 &5.75 &5.74 &5.04 &5.43 & & &5.51 &5.51$^b$& &5.75 &5.04 \\
|
||||||
&$^1A^{\prime\prime} [\mathrm{F}] (\mathrm{V};n \rightarrow \pi^\star)$ &1.67 &1.73 &1.55 &1.68 &1.49 &1.68 &1.67 &1.67 &1.69 &1.66 & &1.55 &1.40 \\
|
&$^1A^{\prime\prime} [\mathrm{F}] (\mathrm{V};n \rightarrow \pi^\star)$ &1.67 &1.73 &1.55 &1.68 &1.49 &1.68 &1.67 &1.67 &1.69 &1.66 & &1.55 &1.40 \\
|
||||||
Streptocyanine &$^1B_2 (\mathrm{V};\pi \rightarrow \pi^\star)$ &7.13 &6.99 &7.00 &7.20 &6.76 &7.24 &7.12 &7.16 &7.13 &7.11 & &7.00 &7.16 \\
|
Streptocyanine-C1 &$^1B_2 (\mathrm{V};\pi \rightarrow \pi^\star)$ &7.13 &6.99 &7.00 &7.20 &6.76 &7.24 &7.12 &7.16 &7.13 &7.11 & &7.00 &7.16 \\
|
||||||
& $^3B_2 (\mathrm{V};\pi \rightarrow \pi^\star)$ & 5.47 &5.61 &5.55 &5.60 &5.40 &5.45 & & &5.48 &5.47 & &5.55 &5.33 \\
|
& $^3B_2 (\mathrm{V};\pi \rightarrow \pi^\star)$ & 5.47 &5.61 &5.55 &5.60 &5.40 &5.45 & & &5.48 &5.47 & &5.55 &5.33 \\
|
||||||
Thioformaldehyde&$^1A_2 (\mathrm{V};n \rightarrow \pi^\star)$ &2.22 &2.30 &2.24 &2.34 &2.17 &2.29 &2.22 &2.24 &2.23 &2.21 &2.22$^a$&2.24 &2.05 \\
|
Thioformaldehyde&$^1A_2 (\mathrm{V};n \rightarrow \pi^\star)$ &2.22 &2.30 &2.24 &2.34 &2.17 &2.29 &2.22 &2.24 &2.23 &2.21 &2.22$^a$&2.24 &2.05 \\
|
||||||
&$^1B_2 (\mathrm{R};n \rightarrow 4s)$ &5.96 &5.87 &5.80 &5.82 &5.92 &5.97 &5.90 &5.94 &5.91 &5.89 &5.91$^a$&5.80 &5.94 \\
|
&$^1B_2 (\mathrm{R};n \rightarrow 4s)$ &5.96 &5.87 &5.80 &5.82 &5.92 &5.97 &5.90 &5.94 &5.91 &5.89 &5.91$^a$&5.80 &5.94 \\
|
||||||
|
|||||||
@ -5,10 +5,6 @@
|
|||||||
font-size: 20pt
|
font-size: 20pt
|
||||||
}
|
}
|
||||||
|
|
||||||
ul.publis-list{
|
|
||||||
list-style: none
|
|
||||||
}
|
|
||||||
|
|
||||||
.publi ul.authors-list {
|
.publi ul.authors-list {
|
||||||
list-style: none;
|
list-style: none;
|
||||||
margin: 0;
|
margin: 0;
|
||||||
|
|||||||
@ -8,5 +8,5 @@
|
|||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.24 _ _ false
|
1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.24 _ _ false
|
||||||
1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.83 _ _ false
|
1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.83 _ _ false
|
||||||
|
|||||||
@ -8,5 +8,5 @@
|
|||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.29 _ _ false
|
1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.29 _ _ false
|
||||||
1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.89 _ _ false
|
1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.89 _ _ false
|
||||||
|
|||||||
@ -8,5 +8,5 @@
|
|||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.41 _ _ false
|
1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.41 _ _ false
|
||||||
1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.98 _ _ false
|
1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.98 _ _ false
|
||||||
|
|||||||
@ -1,12 +1,12 @@
|
|||||||
# Molecule : Acetaldehyde
|
# Molecule : Acetaldehyde
|
||||||
# Comment :
|
# Comment :
|
||||||
# code : Dalton
|
# code : Dalton
|
||||||
# method : CC3,aug-cc-pVDZ
|
# method : CC3(FC),aug-cc-pVDZ
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||||
|
|
||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 4.34 _ _ false
|
1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 4.34 _ _ false
|
||||||
1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.96 _ _ false
|
1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.96 _ _ false
|
||||||
|
|||||||
@ -1,12 +1,12 @@
|
|||||||
# Molecule : Acetaldehyde
|
# Molecule : Acetaldehyde
|
||||||
# Comment :
|
# Comment :
|
||||||
# code : Dalton
|
# code : Dalton
|
||||||
# method : CC3,aug-cc-pVQZ
|
# method : CC3(FC),aug-cc-pVQZ
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||||
|
|
||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 4.32 _ _ false
|
1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 4.32 _ _ false
|
||||||
1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.97 _ _ false
|
1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.97 _ _ false
|
||||||
|
|||||||
@ -1,12 +1,12 @@
|
|||||||
# Molecule : Acetaldehyde
|
# Molecule : Acetaldehyde
|
||||||
# Comment :
|
# Comment :
|
||||||
# code : Dalton
|
# code : Dalton
|
||||||
# method : CC3,aug-cc-pVTZ
|
# method : CC3(FC),aug-cc-pVTZ
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||||
|
|
||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 4.31 _ _ false
|
1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 4.31 _ _ false
|
||||||
1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.95 _ _ false
|
1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.95 _ _ false
|
||||||
|
|||||||
@ -8,5 +8,5 @@
|
|||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 4.31 _ _ false
|
1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 4.31 _ _ false
|
||||||
1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.96 _ _ false
|
1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.96 _ _ false
|
||||||
|
|||||||
@ -1,12 +1,12 @@
|
|||||||
# Molecule : Acetaldehyde
|
# Molecule : Acetaldehyde
|
||||||
# Comment :
|
# Comment :
|
||||||
# code : MRCC
|
# code :
|
||||||
# method : TBE(FC),aug-cc-pVTZ
|
# method : CC3,6-31+G(d)
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b00406
|
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||||
|
|
||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.31 91.3 0.0 false
|
1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.39 _ _ false
|
||||||
1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.97 97.9 _ false
|
1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.04 _ _ false
|
||||||
@ -8,5 +8,5 @@
|
|||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 4.34 _ _ false
|
1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 4.34 _ _ false
|
||||||
1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.96 _ _ false
|
1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.96 _ _ false
|
||||||
|
|||||||
@ -8,5 +8,5 @@
|
|||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 4.31 _ _ false
|
1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.31 _ _ false
|
||||||
1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.95 _ _ false
|
1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.95 _ _ false
|
||||||
|
|||||||
@ -8,4 +8,4 @@
|
|||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.31 _ _ false
|
1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.31 _ _ false
|
||||||
|
|||||||
@ -8,4 +8,4 @@
|
|||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.32 _ _ false
|
1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.32 _ _ false
|
||||||
|
|||||||
12
static/data/abs/acetaldehyde_CCSDT_6-31+G(d).dat
Normal file
12
static/data/abs/acetaldehyde_CCSDT_6-31+G(d).dat
Normal file
@ -0,0 +1,12 @@
|
|||||||
|
# Molecule : Acetaldehyde
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : CCSDT,6-31+G(d)
|
||||||
|
# geom : CC3,aug-cc-pVTZ
|
||||||
|
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||||
|
|
||||||
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
|
1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.37 _ _ false
|
||||||
|
1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.02 _ _ false
|
||||||
@ -8,5 +8,5 @@
|
|||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 4.32 _ _ false
|
1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 4.32 _ _ false
|
||||||
1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.95 _ _ false
|
1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.95 _ _ false
|
||||||
|
|||||||
@ -8,5 +8,5 @@
|
|||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 4.29 _ _ false
|
1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.29 _ _ false
|
||||||
1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.94 _ _ false
|
1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.94 _ _ false
|
||||||
|
|||||||
@ -8,5 +8,5 @@
|
|||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.36 _ _ false
|
1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.36 _ _ false
|
||||||
1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.95 _ _ false
|
1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.95 _ _ false
|
||||||
|
|||||||
@ -8,5 +8,5 @@
|
|||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.36 _ _ false
|
1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.36 _ _ false
|
||||||
1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.96 _ _ false
|
1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.96 _ _ false
|
||||||
|
|||||||
@ -8,5 +8,5 @@
|
|||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.24 _ _ false
|
1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.24 _ _ false
|
||||||
1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.83 _ _ false
|
1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.83 _ _ false
|
||||||
|
|||||||
@ -8,5 +8,5 @@
|
|||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.25 _ _ false
|
1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.25 _ _ false
|
||||||
1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.95 _ _ false
|
1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.95 _ _ false
|
||||||
|
|||||||
@ -1,6 +1,6 @@
|
|||||||
# Molecule : Acetaldehyde
|
# Molecule : Acetaldehyde
|
||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code : MRCC
|
||||||
# method : TBE(FC),aug-cc-pVTZ
|
# method : TBE(FC),aug-cc-pVTZ
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b00406
|
# DOI : 10.1021/acs.jctc.8b00406
|
||||||
@ -8,5 +8,5 @@
|
|||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.31 _ _ false
|
1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.31 91.3 0.000 false
|
||||||
1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.97 _ _ false
|
1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.97 97.9 _ false
|
||||||
|
|||||||
@ -8,5 +8,5 @@
|
|||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.31 91.3 0.0 false
|
1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.31 91.3 0.000 false
|
||||||
1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.98 97.9 _ false
|
1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.98 97.9 _ false
|
||||||
|
|||||||
@ -8,5 +8,5 @@
|
|||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 4.34 _ _ false
|
1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 4.34 _ _ false
|
||||||
1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.98 _ _ false
|
1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.98 _ _ false
|
||||||
|
|||||||
@ -8,5 +8,5 @@
|
|||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 4.31 _ _ false
|
1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 4.31 _ _ false
|
||||||
1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 4.0 _ _ false
|
1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 4.0 _ _ false
|
||||||
|
|||||||
@ -1,12 +1,12 @@
|
|||||||
# Molecule : Acetaldehyde
|
# Molecule : Acetaldehyde
|
||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code :
|
||||||
# method : experimental
|
# method : experimental,CBS
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b00406
|
# DOI : 10.1021/acs.jctc.8b00406
|
||||||
|
|
||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 4.27 _ _ false
|
1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 4.27 _ _ false
|
||||||
1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.97 _ _ false
|
1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.97 _ _ false
|
||||||
|
|||||||
@ -1,7 +1,7 @@
|
|||||||
# Molecule : Acetone
|
# Molecule : Acetone
|
||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code :
|
||||||
# method : experimental
|
# method : experimental,CBS
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.9b01216
|
# DOI : 10.1021/acs.jctc.9b01216
|
||||||
|
|
||||||
|
|||||||
@ -1,7 +1,7 @@
|
|||||||
# Molecule : Acetylene
|
# Molecule : Acetylene
|
||||||
# Comment :
|
# Comment :
|
||||||
# code : Dalton
|
# code : Dalton
|
||||||
# method : CC3,aug-cc-pVDZ
|
# method : CC3(FC),aug-cc-pVDZ
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||||
|
|
||||||
|
|||||||
@ -1,7 +1,7 @@
|
|||||||
# Molecule : Acetylene
|
# Molecule : Acetylene
|
||||||
# Comment :
|
# Comment :
|
||||||
# code : Dalton
|
# code : Dalton
|
||||||
# method : CC3,aug-cc-pVQZ
|
# method : CC3(FC),aug-cc-pVQZ
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||||
|
|
||||||
|
|||||||
@ -1,7 +1,7 @@
|
|||||||
# Molecule : Acetylene
|
# Molecule : Acetylene
|
||||||
# Comment :
|
# Comment :
|
||||||
# code : Dalton
|
# code : Dalton
|
||||||
# method : CC3,aug-cc-pVTZ
|
# method : CC3(FC),aug-cc-pVTZ
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||||
|
|
||||||
|
|||||||
@ -1,7 +1,7 @@
|
|||||||
# Molecule : Acetylene
|
# Molecule : Acetylene
|
||||||
# Comment :
|
# Comment :
|
||||||
# code : Dalton
|
# code : Dalton
|
||||||
# method : CC3,d-aug-cc-pVQZ
|
# method : CC3(FC),d-aug-cc-pVQZ
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||||
|
|
||||||
|
|||||||
15
static/data/abs/acetylene_CC3_6-31+G(d).dat
Normal file
15
static/data/abs/acetylene_CC3_6-31+G(d).dat
Normal file
@ -0,0 +1,15 @@
|
|||||||
|
# Molecule : Acetylene
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : CC3,6-31+G(d)
|
||||||
|
# geom : CC3,aug-cc-pVTZ
|
||||||
|
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||||
|
|
||||||
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
|
1 1 A_1 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.40 _ _ false
|
||||||
|
1 1 A_1 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 7.72 _ _ false
|
||||||
|
1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 5.49 _ _ false
|
||||||
|
1 1 A_1 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 6.57 _ _ false
|
||||||
|
1 1 A_1 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.28 _ _ false
|
||||||
@ -8,8 +8,8 @@
|
|||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
1 1 A_1 1 1 \Sigma_u^- (\pi \rightarrow \pi^\star) 7.09 _ _ false
|
1 1 A_1 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.09 _ _ false
|
||||||
1 1 A_1 1 1 \Delta_u (\pi \rightarrow \pi^\star) 7.42 _ _ false
|
1 1 A_1 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 7.42 _ _ false
|
||||||
1 1 A_1 1 3 \Sigma_u^+ (\pi \rightarrow \pi^\star) 5.50 _ _ false
|
1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 5.50 _ _ false
|
||||||
1 1 A_1 1 3 \Delta_u (\pi \rightarrow \pi^\star) 6.40 _ _ false
|
1 1 A_1 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 6.40 _ _ false
|
||||||
1 1 A_1 1 3 \Sigma_u^- (\pi \rightarrow \pi^\star) 7.07 _ _ false
|
1 1 A_1 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.07 _ _ false
|
||||||
|
|||||||
14
static/data/abs/acetylene_CCSDTQ_6-31+G(d).dat
Normal file
14
static/data/abs/acetylene_CCSDTQ_6-31+G(d).dat
Normal file
@ -0,0 +1,14 @@
|
|||||||
|
# Molecule : Acetylene
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : CCSDTQ,6-31+G(d)
|
||||||
|
# geom : CC3,aug-cc-pVTZ
|
||||||
|
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||||
|
|
||||||
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
|
1 1 A_1 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.40 _ _ false
|
||||||
|
1 1 A_1 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 7.73 _ _ false
|
||||||
|
1 1 A_1 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 6.57 _ _ false
|
||||||
|
1 1 A_1 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.28 _ _ false
|
||||||
15
static/data/abs/acetylene_CCSDT_6-31+G(d).dat
Normal file
15
static/data/abs/acetylene_CCSDT_6-31+G(d).dat
Normal file
@ -0,0 +1,15 @@
|
|||||||
|
# Molecule : Acetylene
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : CCSDT,6-31+G(d)
|
||||||
|
# geom : CC3,aug-cc-pVTZ
|
||||||
|
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||||
|
|
||||||
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
|
1 1 A_1 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.40 _ _ false
|
||||||
|
1 1 A_1 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 7.73 _ _ false
|
||||||
|
1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 5.51 _ _ false
|
||||||
|
1 1 A_1 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 6.57 _ _ false
|
||||||
|
1 1 A_1 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.28 _ _ false
|
||||||
@ -8,7 +8,8 @@
|
|||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
1 1 A_1 1 1 \Sigma_u^- (\pi \rightarrow \pi^\star) 7.09 _ _ false
|
1 1 A_1 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.09 _ _ false
|
||||||
1 1 A_1 1 1 \Delta_u (\pi \rightarrow \pi^\star) 7.43 _ _ false
|
1 1 A_1 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 7.43 _ _ false
|
||||||
1 1 A_1 1 3 \Sigma_u^+ (\pi \rightarrow \pi^\star) 5.51 _ _ false
|
1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 5.51 _ _ false
|
||||||
1 1 A_1 1 3 \Delta_u (\pi \rightarrow \pi^\star) 6.39 _ _ false
|
1 1 A_1 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 6.39 _ _ false
|
||||||
|
1 1 A_1 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.08 _ _ false
|
||||||
|
|||||||
@ -1,7 +1,7 @@
|
|||||||
# Molecule : Acetylene
|
# Molecule : Acetylene
|
||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code :
|
||||||
# method : experimental
|
# method : experimental,CBS
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b00406
|
# DOI : 10.1021/acs.jctc.8b00406
|
||||||
|
|
||||||
|
|||||||
@ -1,7 +1,7 @@
|
|||||||
# Molecule : Acrolein
|
# Molecule : Acrolein
|
||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code :
|
||||||
# method : experimental
|
# method : experimental,CBS
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.9b01216
|
# DOI : 10.1021/acs.jctc.9b01216
|
||||||
|
|
||||||
|
|||||||
@ -1,7 +1,7 @@
|
|||||||
# Molecule : Ammonia
|
# Molecule : Ammonia
|
||||||
# Comment :
|
# Comment :
|
||||||
# code : Dalton
|
# code : Dalton
|
||||||
# method : CC3,aug-cc-pVDZ
|
# method : CC3(FC),aug-cc-pVDZ
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||||
|
|
||||||
|
|||||||
@ -1,7 +1,7 @@
|
|||||||
# Molecule : Ammonia
|
# Molecule : Ammonia
|
||||||
# Comment :
|
# Comment :
|
||||||
# code : Dalton
|
# code : Dalton
|
||||||
# method : CC3,aug-cc-pVQZ
|
# method : CC3(FC),aug-cc-pVQZ
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||||
|
|
||||||
|
|||||||
@ -1,7 +1,7 @@
|
|||||||
# Molecule : Ammonia
|
# Molecule : Ammonia
|
||||||
# Comment :
|
# Comment :
|
||||||
# code : Dalton
|
# code : Dalton
|
||||||
# method : CC3,aug-cc-pVTZ
|
# method : CC3(FC),aug-cc-pVTZ
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||||
|
|
||||||
|
|||||||
@ -1,7 +1,7 @@
|
|||||||
# Molecule : Ammonia
|
# Molecule : Ammonia
|
||||||
# Comment :
|
# Comment :
|
||||||
# code : Dalton
|
# code : Dalton
|
||||||
# method : CC3,d-aug-cc-pVQZ
|
# method : CC3(FC),d-aug-cc-pVQZ
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||||
|
|
||||||
|
|||||||
@ -1,7 +1,7 @@
|
|||||||
# Molecule : Ammonia
|
# Molecule : Ammonia
|
||||||
# Comment :
|
# Comment :
|
||||||
# code : Dalton
|
# code : Dalton
|
||||||
# method : CC3,d-aug-cc-pVTZ
|
# method : CC3(FC),d-aug-cc-pVTZ
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||||
|
|
||||||
|
|||||||
@ -1,7 +1,7 @@
|
|||||||
# Molecule : Ammonia
|
# Molecule : Ammonia
|
||||||
# Comment :
|
# Comment :
|
||||||
# code : Dalton
|
# code : Dalton
|
||||||
# method : CC3,t-aug-cc-pVQZ
|
# method : CC3(FC),t-aug-cc-pVQZ
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||||
|
|
||||||
|
|||||||
15
static/data/abs/ammonia_CC3_6-31+G(d).dat
Normal file
15
static/data/abs/ammonia_CC3_6-31+G(d).dat
Normal file
@ -0,0 +1,15 @@
|
|||||||
|
# Molecule : Ammonia
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : CC3,6-31+G(d)
|
||||||
|
# geom : CC3,aug-cc-pVTZ
|
||||||
|
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||||
|
|
||||||
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
|
1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 6.96 _ _ false
|
||||||
|
1 1 A_1 1 1 E (\mathrm{R};n \rightarrow 3p) 8.95 _ _ false
|
||||||
|
1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 10.19 _ _ false
|
||||||
|
1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 4s) 11.65 _ _ false
|
||||||
|
1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 3s) 6.49 _ _ false
|
||||||
@ -8,8 +8,8 @@
|
|||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
1 1 A_1 1 1 A_2 (n \rightarrow 3s) 6.57 _ _ false
|
1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 6.57 _ _ false
|
||||||
1 1 A_1 1 1 E (n \rightarrow 3p) 8.15 _ _ false
|
1 1 A_1 1 1 E (\mathrm{R};n \rightarrow 3p) 8.15 _ _ false
|
||||||
1 1 A_1 2 1 A_1 (n \rightarrow 3p) 9.32 _ _ false
|
1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 9.32 _ _ false
|
||||||
1 1 A_1 2 1 A_2 (n \rightarrow 4s) 9.95 _ _ false
|
1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 4s) 9.95 _ _ false
|
||||||
1 1 A_1 1 3 A_2 (n \rightarrow 3s) 6.29 _ _ false
|
1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 3s) 6.29 _ _ false
|
||||||
|
|||||||
15
static/data/abs/ammonia_CCSDTQ_6-31+G(d).dat
Normal file
15
static/data/abs/ammonia_CCSDTQ_6-31+G(d).dat
Normal file
@ -0,0 +1,15 @@
|
|||||||
|
# Molecule : Ammonia
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : CCSDTQ,6-31+G(d)
|
||||||
|
# geom : CC3,aug-cc-pVTZ
|
||||||
|
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||||
|
|
||||||
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
|
1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 6.96 _ _ false
|
||||||
|
1 1 A_1 1 1 E (\mathrm{R};n \rightarrow 3p) 8.96 _ _ false
|
||||||
|
1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 10.20 _ _ false
|
||||||
|
1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 4s) 11.64 _ _ false
|
||||||
|
1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 3s) 6.50 _ _ false
|
||||||
@ -8,6 +8,8 @@
|
|||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
1 1 A_1 1 1 A_2 (n \rightarrow 3s) 6.59 _ _ false
|
1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 6.59 _ _ false
|
||||||
1 1 A_1 1 1 E (n \rightarrow 3p) 8.16 _ _ false
|
1 1 A_1 1 1 E (\mathrm{R};n \rightarrow 3p) 8.16 _ _ false
|
||||||
1 1 A_1 1 3 A_2 (n \rightarrow 3s) 6.30 _ _ false
|
1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 9.34 _ _ false
|
||||||
|
1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 4s) 9.96 _ _ false
|
||||||
|
1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 3s) 6.30 _ _ false
|
||||||
|
|||||||
15
static/data/abs/ammonia_CCSDT_6-31+G(d).dat
Normal file
15
static/data/abs/ammonia_CCSDT_6-31+G(d).dat
Normal file
@ -0,0 +1,15 @@
|
|||||||
|
# Molecule : Ammonia
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : CCSDT,6-31+G(d)
|
||||||
|
# geom : CC3,aug-cc-pVTZ
|
||||||
|
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||||
|
|
||||||
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
|
1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 6.95 _ _ false
|
||||||
|
1 1 A_1 1 1 E (\mathrm{R};n \rightarrow 3p) 8.95 _ _ false
|
||||||
|
1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 10.19 _ _ false
|
||||||
|
1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 4s) 11.64 _ _ false
|
||||||
|
1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 3s) 6.49 _ _ false
|
||||||
@ -8,8 +8,8 @@
|
|||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
1 1 A_1 1 1 A_2 (n \rightarrow 3s) 6.57 _ _ false
|
1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 6.57 _ _ false
|
||||||
1 1 A_1 1 1 E (n \rightarrow 3p) 8.14 _ _ false
|
1 1 A_1 1 1 E (\mathrm{R};n \rightarrow 3p) 8.14 _ _ false
|
||||||
1 1 A_1 2 1 A_1 (n \rightarrow 3p) 9.31 _ _ false
|
1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 9.31 _ _ false
|
||||||
1 1 A_1 2 1 A_2 (n \rightarrow 4s) 9.94 _ _ false
|
1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 4s) 9.94 _ _ false
|
||||||
1 1 A_1 1 3 A_2 (n \rightarrow 3s) 6.29 _ _ false
|
1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 3s) 6.29 _ _ false
|
||||||
|
|||||||
@ -1,7 +1,7 @@
|
|||||||
# Molecule : Ammonia
|
# Molecule : Ammonia
|
||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code :
|
||||||
# method : experimental
|
# method : experimental,CBS
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b00406
|
# DOI : 10.1021/acs.jctc.8b00406
|
||||||
|
|
||||||
|
|||||||
@ -1,7 +1,7 @@
|
|||||||
# Molecule : Benzene
|
# Molecule : Benzene
|
||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code :
|
||||||
# method : experimental
|
# method : experimental,CBS
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.9b01216
|
# DOI : 10.1021/acs.jctc.9b01216
|
||||||
|
|
||||||
|
|||||||
@ -1,7 +1,7 @@
|
|||||||
# Molecule : Butadiene
|
# Molecule : Butadiene
|
||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code :
|
||||||
# method : experimental
|
# method : experimental,CBS
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.9b01216
|
# DOI : 10.1021/acs.jctc.9b01216
|
||||||
|
|
||||||
|
|||||||
@ -1,7 +1,7 @@
|
|||||||
# Molecule : Carbon monoxide
|
# Molecule : Carbon monoxide
|
||||||
# Comment :
|
# Comment :
|
||||||
# code : Dalton
|
# code : Dalton
|
||||||
# method : CC3,aug-cc-pVDZ
|
# method : CC3(FC),aug-cc-pVDZ
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||||
|
|
||||||
@ -18,4 +18,4 @@
|
|||||||
1 1 A_1 1 3 \Sigma^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 8.45 _ _ false
|
1 1 A_1 1 3 \Sigma^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 8.45 _ _ false
|
||||||
1 1 A_1 1 3 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 9.37 _ _ false
|
1 1 A_1 1 3 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 9.37 _ _ false
|
||||||
1 1 A_1 1 3 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.89 _ _ false
|
1 1 A_1 1 3 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.89 _ _ false
|
||||||
1 1 A_1 1 3 \Sigma^- (\mathrm{R}) 10.39 _ _ false
|
1 1 A_1 2 3 \Sigma^- (\mathrm{R}) 10.39 _ _ false
|
||||||
|
|||||||
@ -1,7 +1,7 @@
|
|||||||
# Molecule : Carbon monoxide
|
# Molecule : Carbon monoxide
|
||||||
# Comment :
|
# Comment :
|
||||||
# code : Dalton
|
# code : Dalton
|
||||||
# method : CC3,aug-cc-pVQZ
|
# method : CC3(FC),aug-cc-pVQZ
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||||
|
|
||||||
@ -18,4 +18,4 @@
|
|||||||
1 1 A_1 1 3 \Sigma^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 8.48 _ _ false
|
1 1 A_1 1 3 \Sigma^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 8.48 _ _ false
|
||||||
1 1 A_1 1 3 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 9.31 _ _ false
|
1 1 A_1 1 3 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 9.31 _ _ false
|
||||||
1 1 A_1 1 3 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.82 _ _ false
|
1 1 A_1 1 3 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.82 _ _ false
|
||||||
1 1 A_1 1 3 \Sigma^- (\mathrm{R}) 10.44 _ _ false
|
1 1 A_1 2 3 \Sigma^- (\mathrm{R}) 10.44 _ _ false
|
||||||
|
|||||||
@ -1,7 +1,7 @@
|
|||||||
# Molecule : Carbon monoxide
|
# Molecule : Carbon monoxide
|
||||||
# Comment :
|
# Comment :
|
||||||
# code : Dalton
|
# code : Dalton
|
||||||
# method : CC3,aug-cc-pVTZ
|
# method : CC3(FC),aug-cc-pVTZ
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||||
|
|
||||||
@ -18,4 +18,4 @@
|
|||||||
1 1 A_1 1 3 \Sigma^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 8.45 _ _ false
|
1 1 A_1 1 3 \Sigma^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 8.45 _ _ false
|
||||||
1 1 A_1 1 3 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 9.30 _ _ false
|
1 1 A_1 1 3 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 9.30 _ _ false
|
||||||
1 1 A_1 1 3 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.82 _ _ false
|
1 1 A_1 1 3 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.82 _ _ false
|
||||||
1 1 A_1 1 3 \Sigma^- (\mathrm{R}) 10.45 _ _ false
|
1 1 A_1 2 3 \Sigma^- (\mathrm{R}) 10.45 _ _ false
|
||||||
|
|||||||
@ -1,7 +1,7 @@
|
|||||||
# Molecule : Carbon monoxide
|
# Molecule : Carbon monoxide
|
||||||
# Comment :
|
# Comment :
|
||||||
# code : Dalton
|
# code : Dalton
|
||||||
# method : CC3,d-aug-cc-pVQZ
|
# method : CC3(FC),d-aug-cc-pVQZ
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||||
|
|
||||||
@ -18,4 +18,4 @@
|
|||||||
1 1 A_1 1 3 \Sigma^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 8.48 _ _ false
|
1 1 A_1 1 3 \Sigma^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 8.48 _ _ false
|
||||||
1 1 A_1 1 3 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 9.31 _ _ false
|
1 1 A_1 1 3 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 9.31 _ _ false
|
||||||
1 1 A_1 1 3 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.81 _ _ false
|
1 1 A_1 1 3 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.81 _ _ false
|
||||||
1 1 A_1 1 3 \Sigma^- (\mathrm{R}) 10.33 _ _ false
|
1 1 A_1 2 3 \Sigma^- (\mathrm{R}) 10.33 _ _ false
|
||||||
|
|||||||
@ -1,7 +1,7 @@
|
|||||||
# Molecule : Carbon monoxide
|
# Molecule : Carbon monoxide
|
||||||
# Comment :
|
# Comment :
|
||||||
# code : Dalton
|
# code : Dalton
|
||||||
# method : CC3,t-aug-cc-pVQZ
|
# method : CC3(FC),t-aug-cc-pVQZ
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||||
|
|
||||||
@ -18,4 +18,4 @@
|
|||||||
1 1 A_1 1 3 \Sigma^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 8.48 _ _ false
|
1 1 A_1 1 3 \Sigma^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 8.48 _ _ false
|
||||||
1 1 A_1 1 3 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 9.31 _ _ false
|
1 1 A_1 1 3 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 9.31 _ _ false
|
||||||
1 1 A_1 1 3 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.82 _ _ false
|
1 1 A_1 1 3 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.82 _ _ false
|
||||||
1 1 A_1 1 3 \Sigma^- (\mathrm{R}) 10.33 _ _ false
|
1 1 A_1 2 3 \Sigma^- (\mathrm{R}) 10.33 _ _ false
|
||||||
|
|||||||
@ -18,4 +18,4 @@
|
|||||||
1 1 A_1 1 3 \Sigma^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 8.48 _ _ false
|
1 1 A_1 1 3 \Sigma^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 8.48 _ _ false
|
||||||
1 1 A_1 1 3 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 9.30 _ _ false
|
1 1 A_1 1 3 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 9.30 _ _ false
|
||||||
1 1 A_1 1 3 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.81 _ _ false
|
1 1 A_1 1 3 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.81 _ _ false
|
||||||
1 1 A_1 1 3 \Sigma^- (\mathrm{R}) 10.42 _ _ false
|
1 1 A_1 2 3 \Sigma^- (\mathrm{R}) 10.42 _ _ false
|
||||||
|
|||||||
@ -18,4 +18,4 @@
|
|||||||
1 1 A_1 1 3 \Sigma^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 8.47 _ _ false
|
1 1 A_1 1 3 \Sigma^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 8.47 _ _ false
|
||||||
1 1 A_1 1 3 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 9.30 _ _ false
|
1 1 A_1 1 3 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 9.30 _ _ false
|
||||||
1 1 A_1 1 3 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.81 _ _ false
|
1 1 A_1 1 3 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.81 _ _ false
|
||||||
1 1 A_1 1 3 \Sigma^- (\mathrm{R}) 10.45 _ _ false
|
1 1 A_1 2 3 \Sigma^- (\mathrm{R}) 10.45 _ _ false
|
||||||
|
|||||||
@ -18,4 +18,4 @@
|
|||||||
1 1 A_1 1 3 \Sigma^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 8.48 _ _ false
|
1 1 A_1 1 3 \Sigma^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 8.48 _ _ false
|
||||||
1 1 A_1 1 3 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 9.30 _ _ false
|
1 1 A_1 1 3 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 9.30 _ _ false
|
||||||
1 1 A_1 1 3 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.81 _ _ false
|
1 1 A_1 1 3 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.81 _ _ false
|
||||||
1 1 A_1 1 3 \Sigma^- (\mathrm{R}) 10.35 _ _ false
|
1 1 A_1 2 3 \Sigma^- (\mathrm{R}) 10.35 _ _ false
|
||||||
|
|||||||
@ -18,4 +18,4 @@
|
|||||||
1 1 A_1 1 3 \Sigma^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 8.47 _ _ false
|
1 1 A_1 1 3 \Sigma^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 8.47 _ _ false
|
||||||
1 1 A_1 1 3 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 9.30 _ _ false
|
1 1 A_1 1 3 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 9.30 _ _ false
|
||||||
1 1 A_1 1 3 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.81 _ _ false
|
1 1 A_1 1 3 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.81 _ _ false
|
||||||
1 1 A_1 1 3 \Sigma^- (\mathrm{R}) 10.33 _ _ false
|
1 1 A_1 2 3 \Sigma^- (\mathrm{R}) 10.33 _ _ false
|
||||||
|
|||||||
@ -18,4 +18,4 @@
|
|||||||
1 1 A_1 1 3 \Sigma^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 8.47 _ _ false
|
1 1 A_1 1 3 \Sigma^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 8.47 _ _ false
|
||||||
1 1 A_1 1 3 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 9.30 _ _ false
|
1 1 A_1 1 3 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 9.30 _ _ false
|
||||||
1 1 A_1 1 3 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.81 _ _ false
|
1 1 A_1 1 3 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.81 _ _ false
|
||||||
1 1 A_1 1 3 \Sigma^- (\mathrm{R}) 10.34 _ _ false
|
1 1 A_1 2 3 \Sigma^- (\mathrm{R}) 10.34 _ _ false
|
||||||
|
|||||||
21
static/data/abs/carbon_monoxide_CC3_6-31+G(d).dat
Normal file
21
static/data/abs/carbon_monoxide_CC3_6-31+G(d).dat
Normal file
@ -0,0 +1,21 @@
|
|||||||
|
# Molecule : Carbon monoxide
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : CC3,6-31+G(d)
|
||||||
|
# geom : CC3,aug-cc-pVTZ
|
||||||
|
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||||
|
|
||||||
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
|
1 1 A_1 1 1 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.66 _ _ false
|
||||||
|
1 1 A_1 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.19 _ _ false
|
||||||
|
1 1 A_1 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.28 _ _ false
|
||||||
|
1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 10.89 _ _ false
|
||||||
|
1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.53 _ _ false
|
||||||
|
1 1 A_1 2 1 \Pi (\mathrm{R}) 11.83 _ _ false
|
||||||
|
1 1 A_1 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 6.35 _ _ false
|
||||||
|
1 1 A_1 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.49 _ _ false
|
||||||
|
1 1 A_1 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.44 _ _ false
|
||||||
|
1 1 A_1 1 3 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.94 _ _ false
|
||||||
|
1 1 A_1 2 3 \Sigma^+ (\mathrm{R}) 10.33 _ _ false
|
||||||
@ -8,14 +8,14 @@
|
|||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
1 1 A_1 1 1 \Pi (n \rightarrow \pi^\star) 8.49 _ _ false
|
1 1 A_1 1 1 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.49 _ _ false
|
||||||
1 1 A_1 1 1 \Sigma^- (\pi \rightarrow \pi^\star) 9.99 _ _ false
|
1 1 A_1 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.99 _ _ false
|
||||||
1 1 A_1 1 1 \Delta (\pi \rightarrow \pi^\star) 10.12 _ _ false
|
1 1 A_1 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.12 _ _ false
|
||||||
1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 10.94 _ _ false
|
1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 10.94 _ _ false
|
||||||
1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.49 _ _ false
|
1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.49 _ _ false
|
||||||
1 1 A_1 2 1 \Pi (\mathrm{R}) 11.69 _ _ false
|
1 1 A_1 2 1 \Pi (\mathrm{R}) 11.69 _ _ false
|
||||||
1 1 A_1 1 3 \Pi (n \rightarrow \pi^\star) 6.30 _ _ false
|
1 1 A_1 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 6.30 _ _ false
|
||||||
1 1 A_1 1 3 \Sigma^+ (\pi \rightarrow \pi^\star) 8.45 _ _ false
|
1 1 A_1 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.45 _ _ false
|
||||||
1 1 A_1 1 3 \Delta (\pi \rightarrow \pi^\star) 9.30 _ _ false
|
1 1 A_1 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.30 _ _ false
|
||||||
1 1 A_1 1 3 \Sigma^- (\pi \rightarrow \pi^\star) 9.82 _ _ false
|
1 1 A_1 1 3 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.82 _ _ false
|
||||||
1 1 A_1 2 3 \Sigma^+ (\mathrm{R}) 10.45 _ _ false
|
1 1 A_1 2 3 \Sigma^+ (\mathrm{R}) 10.45 _ _ false
|
||||||
|
|||||||
20
static/data/abs/carbon_monoxide_CCSDTQ_6-31+G(d).dat
Normal file
20
static/data/abs/carbon_monoxide_CCSDTQ_6-31+G(d).dat
Normal file
@ -0,0 +1,20 @@
|
|||||||
|
# Molecule : Carbon monoxide
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : CCSDTQ,6-31+G(d)
|
||||||
|
# geom : CC3,aug-cc-pVTZ
|
||||||
|
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||||
|
|
||||||
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
|
1 1 A_1 1 1 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.66 _ _ false
|
||||||
|
1 1 A_1 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.12 _ _ false
|
||||||
|
1 1 A_1 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.22 _ _ false
|
||||||
|
1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 10.90 _ _ false
|
||||||
|
1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.56 _ _ false
|
||||||
|
1 1 A_1 2 1 \Pi (\mathrm{R}) 11.85 _ _ false
|
||||||
|
1 1 A_1 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 6.32 _ _ false
|
||||||
|
1 1 A_1 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.48 _ _ false
|
||||||
|
1 1 A_1 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.40 _ _ false
|
||||||
|
1 1 A_1 2 3 \Sigma^+ (\mathrm{R}) 10.35 _ _ false
|
||||||
@ -8,13 +8,13 @@
|
|||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
1 1 A_1 1 1 \Pi (n \rightarrow \pi^\star) 8.48 _ _ false
|
1 1 A_1 1 1 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.48 _ _ false
|
||||||
1 1 A_1 1 1 \Sigma^- (\pi \rightarrow \pi^\star) 9.93 _ _ false
|
1 1 A_1 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.93 _ _ false
|
||||||
1 1 A_1 1 1 \Delta (\pi \rightarrow \pi^\star) 10.07 _ _ false
|
1 1 A_1 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.07 _ _ false
|
||||||
1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 10.96 _ _ false
|
1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 10.96 _ _ false
|
||||||
1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.52 _ _ false
|
1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.52 _ _ false
|
||||||
1 1 A_1 2 1 \Pi (\mathrm{R}) 11.72 _ _ false
|
1 1 A_1 2 1 \Pi (\mathrm{R}) 11.72 _ _ false
|
||||||
1 1 A_1 1 3 \Pi (n \rightarrow \pi^\star) 6.28 _ _ false
|
1 1 A_1 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 6.28 _ _ false
|
||||||
1 1 A_1 1 3 \Sigma^+ (\pi \rightarrow \pi^\star) 8.44 _ _ false
|
1 1 A_1 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.44 _ _ false
|
||||||
1 1 A_1 1 3 \Delta (\pi \rightarrow \pi^\star) 9.26 _ _ false
|
1 1 A_1 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.26 _ _ false
|
||||||
1 1 A_1 2 3 \Sigma^+ (\mathrm{R}) 10.48 _ _ false
|
1 1 A_1 2 3 \Sigma^+ (\mathrm{R}) 10.48 _ _ false
|
||||||
|
|||||||
20
static/data/abs/carbon_monoxide_CCSDT_6-31+G(d).dat
Normal file
20
static/data/abs/carbon_monoxide_CCSDT_6-31+G(d).dat
Normal file
@ -0,0 +1,20 @@
|
|||||||
|
# Molecule : Carbon monoxide
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : CCSDT,6-31+G(d)
|
||||||
|
# geom : CC3,aug-cc-pVTZ
|
||||||
|
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||||
|
|
||||||
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
|
1 1 A_1 1 1 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.67 _ _ false
|
||||||
|
1 1 A_1 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.13 _ _ false
|
||||||
|
1 1 A_1 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.23 _ _ false
|
||||||
|
1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 10.92 _ _ false
|
||||||
|
1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.57 _ _ false
|
||||||
|
1 1 A_1 2 1 \Pi (\mathrm{R}) 11.86 _ _ false
|
||||||
|
1 1 A_1 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 6.34 _ _ false
|
||||||
|
1 1 A_1 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.47 _ _ false
|
||||||
|
1 1 A_1 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.39 _ _ false
|
||||||
|
1 1 A_1 2 3 \Sigma^+ (\mathrm{R}) 10.36 _ _ false
|
||||||
@ -8,13 +8,13 @@
|
|||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
1 1 A_1 1 1 \Pi (n \rightarrow \pi^\star) 8.49 _ _ false
|
1 1 A_1 1 1 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.49 _ _ false
|
||||||
1 1 A_1 1 1 \Sigma^- (\pi \rightarrow \pi^\star) 9.94 _ _ false
|
1 1 A_1 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.94 _ _ false
|
||||||
1 1 A_1 1 1 \Delta (\pi \rightarrow \pi^\star) 10.08 _ _ false
|
1 1 A_1 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.08 _ _ false
|
||||||
1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 10.99 _ _ false
|
1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 10.99 _ _ false
|
||||||
1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.54 _ _ false
|
1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.54 _ _ false
|
||||||
1 1 A_1 2 1 \Pi (\mathrm{R}) 11.74 _ _ false
|
1 1 A_1 2 1 \Pi (\mathrm{R}) 11.74 _ _ false
|
||||||
1 1 A_1 1 3 \Pi (n \rightarrow \pi^\star) 6.30 _ _ false
|
1 1 A_1 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 6.30 _ _ false
|
||||||
1 1 A_1 1 3 \Sigma^+ (\pi \rightarrow \pi^\star) 8.42 _ _ false
|
1 1 A_1 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.42 _ _ false
|
||||||
1 1 A_1 1 3 \Delta (\pi \rightarrow \pi^\star) 9.26 _ _ false
|
1 1 A_1 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.26 _ _ false
|
||||||
1 1 A_1 2 3 \Sigma^+ (\mathrm{R}) 10.50 _ _ false
|
1 1 A_1 2 3 \Sigma^+ (\mathrm{R}) 10.50 _ _ false
|
||||||
|
|||||||
@ -13,7 +13,7 @@
|
|||||||
1 1 A_1 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.41 _ _ false
|
1 1 A_1 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.41 _ _ false
|
||||||
1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 11.48 _ _ false
|
1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 11.48 _ _ false
|
||||||
1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.71 _ _ false
|
1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.71 _ _ false
|
||||||
1 1 A_1 1 1 \Pi (\mathrm{R}) 12.06 _ _ false
|
1 1 A_1 2 1 \Pi (\mathrm{R}) 12.06 _ _ false
|
||||||
1 1 A_1 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 6.51 _ _ false
|
1 1 A_1 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 6.51 _ _ false
|
||||||
1 1 A_1 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.63 _ _ false
|
1 1 A_1 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.63 _ _ false
|
||||||
1 1 A_1 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.44 _ _ false
|
1 1 A_1 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.44 _ _ false
|
||||||
|
|||||||
@ -12,7 +12,7 @@
|
|||||||
1 1 A_1 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.92 93.3 _ false
|
1 1 A_1 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.92 93.3 _ false
|
||||||
1 1 A_1 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.06 91.8 _ false
|
1 1 A_1 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.06 91.8 _ false
|
||||||
1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 10.95 91.5 0.003 false
|
1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 10.95 91.5 0.003 false
|
||||||
1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.52 92.9 0.2 false
|
1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.52 92.9 0.200 false
|
||||||
1 1 A_1 2 1 \Pi (\mathrm{R}) 11.72 92.4 0.053 false
|
1 1 A_1 2 1 \Pi (\mathrm{R}) 11.72 92.4 0.053 false
|
||||||
1 1 A_1 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 6.28 98.7 _ false
|
1 1 A_1 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 6.28 98.7 _ false
|
||||||
1 1 A_1 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.45 98.7 _ false
|
1 1 A_1 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.45 98.7 _ false
|
||||||
|
|||||||
@ -12,7 +12,7 @@
|
|||||||
1 1 A_1 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.98 93.3 _ false
|
1 1 A_1 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.98 93.3 _ false
|
||||||
1 1 A_1 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.10 91.8 _ false
|
1 1 A_1 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.10 91.8 _ false
|
||||||
1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 10.80 91.5 0.003 false
|
1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 10.80 91.5 0.003 false
|
||||||
1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.42 92.9 0.2 false
|
1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.42 92.9 0.200 false
|
||||||
1 1 A_1 2 1 \Pi (\mathrm{R}) 11.55 92.4 0.053 false
|
1 1 A_1 2 1 \Pi (\mathrm{R}) 11.55 92.4 0.053 false
|
||||||
1 1 A_1 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 6.28 98.7 _ false
|
1 1 A_1 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 6.28 98.7 _ false
|
||||||
1 1 A_1 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.49 98.7 _ false
|
1 1 A_1 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.49 98.7 _ false
|
||||||
|
|||||||
@ -1,7 +1,7 @@
|
|||||||
# Molecule : Carbon monoxide
|
# Molecule : Carbon monoxide
|
||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code :
|
||||||
# method : experimental
|
# method : experimental,CBS
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b00406
|
# DOI : 10.1021/acs.jctc.8b00406
|
||||||
|
|
||||||
|
|||||||
@ -1,14 +0,0 @@
|
|||||||
# Molecule : Cyanoacetylene
|
|
||||||
# Comment :
|
|
||||||
# code :
|
|
||||||
# method : CASPT2(8,8),aug-cc-pVDZ
|
|
||||||
# geom : CC3,aug-CC-pVTZ
|
|
||||||
# DOI : 10.1021/acs.jctc.9b01216,true
|
|
||||||
|
|
||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
|
||||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
|
||||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
|
||||||
1 1 A_1 1 1 \Sigma^- _ 6.00 _ _ false
|
|
||||||
1 1 A_1 1 1 \Delta _ 6.26 _ _ false
|
|
||||||
1 1 A_1 1 3 \Sigma^+ _ 4.47 _ _ false
|
|
||||||
1 1 A_1 1 3 \Delta _ 5.30 _ _ false
|
|
||||||
@ -1,14 +0,0 @@
|
|||||||
# Molecule : Cyanoacetylene
|
|
||||||
# Comment :
|
|
||||||
# code :
|
|
||||||
# method : CASPT2(8,8),aug-cc-pVTZ
|
|
||||||
# geom : CC3,aug-CC-pVTZ
|
|
||||||
# DOI : 10.1021/acs.jctc.9b01216,true
|
|
||||||
|
|
||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
|
||||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
|
||||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
|
||||||
1 1 A_1 1 1 \Sigma^- _ 5.86 _ _ false
|
|
||||||
1 1 A_1 1 1 \Delta _ 6.13 _ _ false
|
|
||||||
1 1 A_1 1 3 \Sigma^+ _ 4.45 _ _ false
|
|
||||||
1 1 A_1 1 3 \Delta _ 5.21 _ _ false
|
|
||||||
@ -1,14 +0,0 @@
|
|||||||
# Molecule : Cyanoacetylene
|
|
||||||
# Comment :
|
|
||||||
# code : Molpro
|
|
||||||
# method : PC-NEVPT2(8,8),aug-cc-pVDZ
|
|
||||||
# geom : CC3,aug-CC-pVTZ
|
|
||||||
# DOI : 10.1021/acs.jctc.9b01216,true
|
|
||||||
|
|
||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
|
||||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
|
||||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
|
||||||
1 1 A_1 1 1 \Sigma^- _ 5.93 _ _ false
|
|
||||||
1 1 A_1 1 1 \Delta _ 6.22 _ _ false
|
|
||||||
1 1 A_1 1 3 \Sigma^+ _ 4.46 _ _ false
|
|
||||||
1 1 A_1 1 3 \Delta _ 5.28 _ _ false
|
|
||||||
@ -1,14 +0,0 @@
|
|||||||
# Molecule : Cyanoacetylene
|
|
||||||
# Comment :
|
|
||||||
# code : Molpro
|
|
||||||
# method : PC-NEVPT2(8,8),aug-cc-pVTZ
|
|
||||||
# geom : CC3,aug-CC-pVTZ
|
|
||||||
# DOI : 10.1021/acs.jctc.9b01216,true
|
|
||||||
|
|
||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
|
||||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
|
||||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
|
||||||
1 1 A_1 1 1 \Sigma^- _ 5.78 _ _ false
|
|
||||||
1 1 A_1 1 1 \Delta _ 6.10 _ _ false
|
|
||||||
1 1 A_1 1 3 \Sigma^+ _ 4.45 _ _ false
|
|
||||||
1 1 A_1 1 3 \Delta _ 5.19 _ _ false
|
|
||||||
@ -1,14 +0,0 @@
|
|||||||
# Molecule : Cyanoacetylene
|
|
||||||
# Comment :
|
|
||||||
# code : Molpro
|
|
||||||
# method : SC-NEVPT2(8,8),aug-cc-pVDZ
|
|
||||||
# geom : CC3,aug-CC-pVTZ
|
|
||||||
# DOI : 10.1021/acs.jctc.9b01216,true
|
|
||||||
|
|
||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
|
||||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
|
||||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
|
||||||
1 1 A_1 1 1 \Sigma^- _ 5.98 _ _ false
|
|
||||||
1 1 A_1 1 1 \Delta _ 6.27 _ _ false
|
|
||||||
1 1 A_1 1 3 \Sigma^+ _ 4.51 _ _ false
|
|
||||||
1 1 A_1 1 3 \Delta _ 5.31 _ _ false
|
|
||||||
@ -1,14 +0,0 @@
|
|||||||
# Molecule : Cyanoacetylene
|
|
||||||
# Comment :
|
|
||||||
# code : Molpro
|
|
||||||
# method : SC-NEVPT2(8,8),aug-cc-pVTZ
|
|
||||||
# geom : CC3,aug-CC-pVTZ
|
|
||||||
# DOI : 10.1021/acs.jctc.9b01216,true
|
|
||||||
|
|
||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
|
||||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
|
||||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
|
||||||
1 1 A_1 1 1 \Sigma^- _ 5.83 _ _ false
|
|
||||||
1 1 A_1 1 1 \Delta _ 6.14 _ _ false
|
|
||||||
1 1 A_1 1 3 \Sigma^+ _ 4.49 _ _ false
|
|
||||||
1 1 A_1 1 3 \Delta _ 5.23 _ _ false
|
|
||||||
@ -1,7 +1,7 @@
|
|||||||
# Molecule : Cyanoacetylene
|
# Molecule : Cyanoacetylene
|
||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code :
|
||||||
# method : experimental
|
# method : experimental,CBS
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.9b01216
|
# DOI : 10.1021/acs.jctc.9b01216
|
||||||
|
|
||||||
|
|||||||
@ -1,7 +1,7 @@
|
|||||||
# Molecule : Cyanoformaldehyde
|
# Molecule : Cyanoformaldehyde
|
||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code :
|
||||||
# method : experimental
|
# method : experimental,CBS
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.9b01216
|
# DOI : 10.1021/acs.jctc.9b01216
|
||||||
|
|
||||||
|
|||||||
@ -1,13 +0,0 @@
|
|||||||
# Molecule : Cyanogen
|
|
||||||
# Comment :
|
|
||||||
# code :
|
|
||||||
# method : CASPT2(8,8),6-31+G(d)
|
|
||||||
# geom : CC3,aug-CC-pVTZ
|
|
||||||
# DOI : 10.1021/acs.jctc.9b01216,true
|
|
||||||
|
|
||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
|
||||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
|
||||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
|
||||||
1 1 A_1 1 1 \Sigma_u^- _ 6.63 _ _ false
|
|
||||||
1 1 A_1 1 1 \Delta_u _ 6.93 _ _ false
|
|
||||||
1 1 A_1 1 3 \Sigma_u^+ _ 4.91 _ _ false
|
|
||||||
@ -1,13 +0,0 @@
|
|||||||
# Molecule : Cyanogen
|
|
||||||
# Comment :
|
|
||||||
# code :
|
|
||||||
# method : CASPT2(8,8),aug-cc-pVDZ
|
|
||||||
# geom : CC3,aug-CC-pVTZ
|
|
||||||
# DOI : 10.1021/acs.jctc.9b01216,true
|
|
||||||
|
|
||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
|
||||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
|
||||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
|
||||||
1 1 A_1 1 1 \Sigma_u^- _ 6.56 _ _ false
|
|
||||||
1 1 A_1 1 1 \Delta_u _ 6.84 _ _ false
|
|
||||||
1 1 A_1 1 3 \Sigma_u^+ _ 4.89 _ _ false
|
|
||||||
@ -1,13 +0,0 @@
|
|||||||
# Molecule : Cyanogen
|
|
||||||
# Comment :
|
|
||||||
# code :
|
|
||||||
# method : CASPT2(8,8),aug-cc-pVQZ
|
|
||||||
# geom : CC3,aug-CC-pVTZ
|
|
||||||
# DOI : 10.1021/acs.jctc.9b01216,true
|
|
||||||
|
|
||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
|
||||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
|
||||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
|
||||||
1 1 A_1 1 1 \Sigma_u^- _ 6.37 _ _ false
|
|
||||||
1 1 A_1 1 1 \Delta_u _ 6.66 _ _ false
|
|
||||||
1 1 A_1 1 3 \Sigma_u^+ _ 4.86 _ _ false
|
|
||||||
@ -1,13 +0,0 @@
|
|||||||
# Molecule : Cyanogen
|
|
||||||
# Comment :
|
|
||||||
# code :
|
|
||||||
# method : CASPT2(8,8),aug-cc-pVTZ
|
|
||||||
# geom : CC3,aug-CC-pVTZ
|
|
||||||
# DOI : 10.1021/acs.jctc.9b01216,true
|
|
||||||
|
|
||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
|
||||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
|
||||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
|
||||||
1 1 A_1 1 1 \Sigma_u^- _ 6.40 _ _ false
|
|
||||||
1 1 A_1 1 1 \Delta_u _ 6.70 _ _ false
|
|
||||||
1 1 A_1 1 3 \Sigma_u^+ _ 4.86 _ _ false
|
|
||||||
@ -1,13 +0,0 @@
|
|||||||
# Molecule : Cyanogen
|
|
||||||
# Comment :
|
|
||||||
# code : Molpro
|
|
||||||
# method : PC-NEVPT2(8,8),6-31+G(d)
|
|
||||||
# geom : CC3,aug-CC-pVTZ
|
|
||||||
# DOI : 10.1021/acs.jctc.9b01216,true
|
|
||||||
|
|
||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
|
||||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
|
||||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
|
||||||
1 1 A_1 1 1 \Sigma_u^- _ 6.56 _ _ false
|
|
||||||
1 1 A_1 1 1 \Delta_u _ 6.91 _ _ false
|
|
||||||
1 1 A_1 1 3 \Sigma_u^+ _ 4.92 _ _ false
|
|
||||||
@ -1,13 +0,0 @@
|
|||||||
# Molecule : Cyanogen
|
|
||||||
# Comment :
|
|
||||||
# code : Molpro
|
|
||||||
# method : PC-NEVPT2(8,8),aug-cc-pVDZ
|
|
||||||
# geom : CC3,aug-CC-pVTZ
|
|
||||||
# DOI : 10.1021/acs.jctc.9b01216,true
|
|
||||||
|
|
||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
|
||||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
|
||||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
|
||||||
1 1 A_1 1 1 \Sigma_u^- _ 6.49 _ _ false
|
|
||||||
1 1 A_1 1 1 \Delta_u _ 6.81 _ _ false
|
|
||||||
1 1 A_1 1 3 \Sigma_u^+ _ 4.91 _ _ false
|
|
||||||
@ -1,13 +0,0 @@
|
|||||||
# Molecule : Cyanogen
|
|
||||||
# Comment :
|
|
||||||
# code : Molpro
|
|
||||||
# method : PC-NEVPT2(8,8),aug-cc-pVQZ
|
|
||||||
# geom : CC3,aug-CC-pVTZ
|
|
||||||
# DOI : 10.1021/acs.jctc.9b01216,true
|
|
||||||
|
|
||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
|
||||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
|
||||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
|
||||||
1 1 A_1 1 1 \Sigma_u^- _ 6.29 _ _ false
|
|
||||||
1 1 A_1 1 1 \Delta_u _ 6.63 _ _ false
|
|
||||||
1 1 A_1 1 3 \Sigma_u^+ _ 4.89 _ _ false
|
|
||||||
@ -1,13 +0,0 @@
|
|||||||
# Molecule : Cyanogen
|
|
||||||
# Comment :
|
|
||||||
# code : Molpro
|
|
||||||
# method : PC-NEVPT2(8,8),aug-cc-pVTZ
|
|
||||||
# geom : CC3,aug-CC-pVTZ
|
|
||||||
# DOI : 10.1021/acs.jctc.9b01216,true
|
|
||||||
|
|
||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
|
||||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
|
||||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
|
||||||
1 1 A_1 1 1 \Sigma_u^- _ 6.32 _ _ false
|
|
||||||
1 1 A_1 1 1 \Delta_u _ 6.66 _ _ false
|
|
||||||
1 1 A_1 1 3 \Sigma_u^+ _ 4.88 _ _ false
|
|
||||||
@ -1,13 +0,0 @@
|
|||||||
# Molecule : Cyanogen
|
|
||||||
# Comment :
|
|
||||||
# code : Molpro
|
|
||||||
# method : SC-NEVPT2(8,8),6-31+G(d)
|
|
||||||
# geom : CC3,aug-CC-pVTZ
|
|
||||||
# DOI : 10.1021/acs.jctc.9b01216,true
|
|
||||||
|
|
||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
|
||||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
|
||||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
|
||||||
1 1 A_1 1 1 \Sigma_u^- _ 6.61 _ _ false
|
|
||||||
1 1 A_1 1 1 \Delta_u _ 6.95 _ _ false
|
|
||||||
1 1 A_1 1 3 \Sigma_u^+ _ 4.96 _ _ false
|
|
||||||
@ -1,13 +0,0 @@
|
|||||||
# Molecule : Cyanogen
|
|
||||||
# Comment :
|
|
||||||
# code : Molpro
|
|
||||||
# method : SC-NEVPT2(8,8),aug-cc-pVDZ
|
|
||||||
# geom : CC3,aug-CC-pVTZ
|
|
||||||
# DOI : 10.1021/acs.jctc.9b01216,true
|
|
||||||
|
|
||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
|
||||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
|
||||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
|
||||||
1 1 A_1 1 1 \Sigma_u^- _ 6.54 _ _ false
|
|
||||||
1 1 A_1 1 1 \Delta_u _ 6.86 _ _ false
|
|
||||||
1 1 A_1 1 3 \Sigma_u^+ _ 4.95 _ _ false
|
|
||||||
@ -1,13 +0,0 @@
|
|||||||
# Molecule : Cyanogen
|
|
||||||
# Comment :
|
|
||||||
# code : Molpro
|
|
||||||
# method : SC-NEVPT2(8,8),aug-cc-pVQZ
|
|
||||||
# geom : CC3,aug-CC-pVTZ
|
|
||||||
# DOI : 10.1021/acs.jctc.9b01216,true
|
|
||||||
|
|
||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
|
||||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
|
||||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
|
||||||
1 1 A_1 1 1 \Sigma_u^- _ 6.34 _ _ false
|
|
||||||
1 1 A_1 1 1 \Delta_u _ 6.68 _ _ false
|
|
||||||
1 1 A_1 1 3 \Sigma_u^+ _ 4.93 _ _ false
|
|
||||||
@ -1,13 +0,0 @@
|
|||||||
# Molecule : Cyanogen
|
|
||||||
# Comment :
|
|
||||||
# code : Molpro
|
|
||||||
# method : SC-NEVPT2(8,8),aug-cc-pVTZ
|
|
||||||
# geom : CC3,aug-CC-pVTZ
|
|
||||||
# DOI : 10.1021/acs.jctc.9b01216,true
|
|
||||||
|
|
||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
|
||||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
|
||||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
|
||||||
1 1 A_1 1 1 \Sigma_u^- _ 6.37 _ _ false
|
|
||||||
1 1 A_1 1 1 \Delta_u _ 6.71 _ _ false
|
|
||||||
1 1 A_1 1 3 \Sigma_u^+ _ 4.92 _ _ false
|
|
||||||
@ -1,7 +1,7 @@
|
|||||||
# Molecule : Cyanogen
|
# Molecule : Cyanogen
|
||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code :
|
||||||
# method : experimental
|
# method : experimental,CBS
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.9b01216
|
# DOI : 10.1021/acs.jctc.9b01216
|
||||||
|
|
||||||
|
|||||||
@ -1,7 +1,7 @@
|
|||||||
# Molecule : Cyclopentadiene
|
# Molecule : Cyclopentadiene
|
||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code :
|
||||||
# method : experimental
|
# method : experimental,CBS
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.9b01216
|
# DOI : 10.1021/acs.jctc.9b01216
|
||||||
|
|
||||||
|
|||||||
@ -8,7 +8,7 @@
|
|||||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star)6.75 _ _ false
|
1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 6.75 _ _ false
|
||||||
1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.86 _ _ false
|
1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.86 _ _ false
|
||||||
1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.45 _ _ false
|
1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.45 _ _ false
|
||||||
1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star)6.45 _ _ false
|
1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 6.45 _ _ false
|
||||||
|
|||||||
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Loading…
Reference in New Issue
Block a user