From 0359764e5522187def5ba7163c97e84f7db3f6cf Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Micka=C3=ABl=20V=C3=A9ril?= Date: Thu, 3 Sep 2020 16:55:26 +0200 Subject: [PATCH 01/11] Fix VertExcitationKind in stats --- content/dataset.html | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/content/dataset.html b/content/dataset.html index 91b41355..16ebe428 100644 --- a/content/dataset.html +++ b/content/dataset.html @@ -322,7 +322,7 @@ draft: false allowT1 = true } } - const key2 = JSON.stringify([d.molecule, exc.initial, exc.final, exc.cVertExcitationKind]) + const key2 = JSON.stringify([d.molecule, exc.initial, exc.final, exc.VertExcitationKind]) const keydic = sdatdic.get(key) if ((!exc.isUnsafe || window.filterParams.unsafe) && ((exc.type & window.filterParams.exType) !== 0) && ((exc.VertExcitationKind & window.filterParams.exVertKind) !== 0) && allowT1) { if (!(keydic.has(key2))) { From 461e2f83402898f8af1c1f6e91ee6da761aae8a5 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Micka=C3=ABl=20V=C3=A9ril?= Date: Thu, 3 Sep 2020 17:12:08 +0200 Subject: [PATCH 02/11] Minor performance improvement --- content/dataset.html | 3 +-- 1 file changed, 1 insertion(+), 2 deletions(-) diff --git a/content/dataset.html b/content/dataset.html index 16ebe428..dd779a1d 100644 --- a/content/dataset.html +++ b/content/dataset.html @@ -189,8 +189,7 @@ draft: false if (!isLast) { await reloadSelect(afters.prop("name")) } - const fillArray = ["molecule"] - if (fillArray.includes(afters.prop("name"))) { + if (afters.prop("name") ==="molecule"){ selectSelectAll(afters.first()) } } From 8223e9928a04d47d995fe4ce93820d09026d9f5f Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Micka=C3=ABl=20V=C3=A9ril?= Date: Thu, 3 Sep 2020 17:15:58 +0200 Subject: [PATCH 03/11] Fix duplicate lines of code --- content/dataset.html | 2 -- 1 file changed, 2 deletions(-) diff --git a/content/dataset.html b/content/dataset.html index dd779a1d..0a9441ec 100644 --- a/content/dataset.html +++ b/content/dataset.html @@ -610,8 +610,6 @@ draft: false async function submitdat() { if (!DebugMode.Enabled) { window.onbeforeunload = () => { return ''; } - window.onbeforeunload = () => { return ''; } - window.onbeforeunload = () => { return ''; } } await reloadContent(); } From 4b5a0382e2ace9fc1b7a821d320303e07fc9495f Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Micka=C3=ABl=20V=C3=A9ril?= Date: Fri, 4 Sep 2020 10:44:56 +0200 Subject: [PATCH 04/11] Remove not requred method="post" for form_dat --- content/dataset.html | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/content/dataset.html b/content/dataset.html index 0a9441ec..b8234116 100644 --- a/content/dataset.html +++ b/content/dataset.html @@ -627,7 +627,7 @@ draft: false On this page you can compare multiple dataset and have some statistics to evaluate method accuracy (All fields marked with a red asterisk (*) are mandatory).

-
+
Import custom files From 7048ffe7ad583072def38671f5229cf53b0a7f3d Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Micka=C3=ABl=20V=C3=A9ril?= Date: Fri, 4 Sep 2020 12:15:37 +0200 Subject: [PATCH 05/11] Use set instead of DOI in T1ref --- content/dataset.html | 18 ++++++++++++------ 1 file changed, 12 insertions(+), 6 deletions(-) diff --git a/content/dataset.html b/content/dataset.html index b8234116..24a0c1ea 100644 --- a/content/dataset.html +++ b/content/dataset.html @@ -297,6 +297,7 @@ draft: false } } async function reloadStat() { + const publis = await publiDB.loadAsync() processingIndicator.isActive = true var stb = $("#stat_table > tbody") $("#graph_div").empty() @@ -305,10 +306,12 @@ draft: false var sdatdic = new Map() for (const d of window.filtData) { const key = JSON.stringify(d.method) + const doi = (d.DOI == null ? "" : d.DOI.string) + const SetName = publis.findSetNameFromDOI(doi,true) if (!(sdatdic.has(key))) { sdatdic.set(key, new Map()) } - const myT1s = T1ref.get(d.DOI == null ? "" : d.DOI.string).get(d.molecule) + const myT1s = T1ref.get(SetName).get(d.molecule) for (const exc of d.excitations) { var allowT1 = false const T1Key = JSON.stringify((exc.initial, exc.final)) @@ -405,6 +408,7 @@ draft: false } } doiCache.clear() + const publis = await publiDB.loadAsync() processingIndicator.isActive = true window.filtData = window.dats getAllSelect().each(function () { @@ -423,9 +427,10 @@ draft: false var mols = new Set(window.filtData.map((d) => d.molecule)) await window.doiCache.addRange(dois) for (const doi of dois) { - window.T1ref.set(doi, new Map()) + const setName = publis.findSetNameFromDOI(doi,true) + window.T1ref.set(setName, new Map()) for (const mol of mols) { - window.T1ref.get(doi).set(mol, new Map()) + window.T1ref.get(setName).set(mol, new Map()) var TBESortdat = window.dats.filter(d => (d.DOI === null ? "" : d.DOI.string) === doi && d.molecule === mol).sort((d1, d2) => { if (d1.method.isTBE && !d2.method.isTBE) { return -1 @@ -444,7 +449,7 @@ draft: false }) if (TBESortdat.length > 0 && TBESortdat[0].method.isTBE) { for (const exc of TBESortdat[0].excitations) { - window.T1ref.get(doi).get(mol).set(JSON.stringify((exc.initial, exc.final)), exc.T1) + window.T1ref.get(setName).get(mol).set(JSON.stringify((exc.initial, exc.final)), exc.T1) } } } @@ -465,7 +470,6 @@ draft: false var data = $("#data") $(data).empty(); if (window.filtData.length > 0) { - var publis = await publiDB.loadAsync() var PreviousSetName = undefined var CurrentsetName = undefined for (const doi of doiCache.keys()) { @@ -511,8 +515,10 @@ draft: false adjustSticky(); datadic = new Map() for (const dat of paperdata) { + const doi = (dat.DOI == null ? "" : dat.DOI.string) + const setName = publis.findSetNameFromDOI(doi) const key1 = dat.molecule; - const myT1s = T1ref.get(dat.DOI == null ? "" : dat.DOI.string).get(dat.molecule) + const myT1s = T1ref.get(setName).get(dat.molecule) if (!datadic.has(key1)) { datadic.set(key1, new Map()) } From d374da29fa078086b930e93a2723b24cf64eba1d Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Micka=C3=ABl=20V=C3=A9ril?= Date: Fri, 4 Sep 2020 13:44:29 +0200 Subject: [PATCH 06/11] Remove ZPE non used code --- static/js/data.js | 77 ----------------------------------------------- 1 file changed, 77 deletions(-) diff --git a/static/js/data.js b/static/js/data.js index fda7daeb..e4ca8283 100644 --- a/static/js/data.js +++ b/static/js/data.js @@ -198,24 +198,6 @@ class excitationValue extends excitationBase { } } -class excitation extends excitationBase { - constructor(initial, final, Eabs, Efluo, EZPE) { - super(initial, final) - this.Eabs = Eabs - this.Efluo = Efluo - this.EZPE = EZPE - } - get Eadia() { - return (this.Eabs + this.Efluo) / 2 - } - get Ezz() { - return this.Eadia - this.EZPE - } - toString() { - return this.start + ', ' + this.end + ', ' + noNanPrecision(this.Eabs, 3); - } -} - class dataFileBase { constructor() { this.molecule = '' @@ -381,63 +363,4 @@ class VertDataFile extends dataFileBase { ex.VertExcitationKind = kind return ex } -} - -class CombinedData { - constructor() { - this.Abs = null - this.Fluo = null - this.ZPE = null - } - get excitations() { - var exs = [] - var dic = new Map() - if (this.Abs != null) { - for (const el of this.Abs.excitations) { - var key = JSON.stringify([el.initial, el.final]) - if (!dic.has(key)) { - dic.set(key, {}) - } - dic.get(key)["abs"] = el.value - } - if (this.Fluo != null) { - for (const el of this.Fluo.excitations) { - var key = JSON.stringify([el.initial, el.final]) - if (!dic.has(key)) { - dic.set(key, {}) - } - dic.get(key)["fluo"] = el.value - } - } - if (this.ZPE != null) { - for (const el of this.ZPE.excitations) { - var key = JSON.stringify([el.initial, el.final]) - if (!dic.has(key)) { - dic.set(key, {}) - } - dic.get(key)["ZPE"] = el.value - } - } - dic.forEach((value, key) => { - var eabs = NaN - var efluo = NaN - var eZPE = NaN - var mykey = JSON.parse(key) - for (var el of mykey) { - Reflect.setPrototypeOf(el, state.prototype) - } - if ("abs" in value) { - eabs = value["abs"] - } - if ("fluo" in value) { - efluo = value["fluo"] - } - if ("ZPE" in value) { - eZPE = value["ZPE"] - } - exs.push(new excitation(mykey[0], mykey[1], eabs, efluo, eZPE)) - }) - return exs - } - } } \ No newline at end of file From cc330aae668cba51616fd9afe70d81fe46165b92 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Micka=C3=ABl=20V=C3=A9ril?= Date: Fri, 4 Sep 2020 14:12:12 +0200 Subject: [PATCH 07/11] Remove not needed lines --- static/js/data.js | 2 -- 1 file changed, 2 deletions(-) diff --git a/static/js/data.js b/static/js/data.js index e4ca8283..f3dc30d7 100644 --- a/static/js/data.js +++ b/static/js/data.js @@ -221,7 +221,6 @@ class dataFileBase { if (DebugMode.Enabled) { console.assert(ex.type == 0 || (ex2.type ^ (excitationTypes.Rydberg | excitationTypes.Valence) == ex.type ^ (excitationTypes.Rydberg | excitationTypes.Valence)), "Excitation type error", [ex, ex2, data.sourceFile]) } - ex.type = ex2.type } } @@ -257,7 +256,6 @@ class dataFileBase { case "doi": this.DOI = DOI.fromString(value); break; - default: } } _OnReadRow(line) { From e21750c8b05819d85d8737484be059c9d12ea764 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Micka=C3=ABl=20V=C3=A9ril?= Date: Fri, 4 Sep 2020 14:19:53 +0200 Subject: [PATCH 08/11] Remove IsSupporting --- docs/datafileBuilder.md | 4 ++-- static/data/abs/acetaldehyde_ADC(2)_aug-cc-pVTZ.dat | 2 +- static/data/abs/acetaldehyde_ADC(3)_aug-cc-pVTZ.dat | 2 +- static/data/abs/acetaldehyde_CC2_aug-cc-pVTZ.dat | 2 +- static/data/abs/acetaldehyde_CC3(FC)_aug-cc-pVDZ.dat | 2 +- static/data/abs/acetaldehyde_CC3(FC)_aug-cc-pVQZ.dat | 2 +- static/data/abs/acetaldehyde_CC3(FC)_aug-cc-pVTZ.dat | 2 +- .../data/abs/acetaldehyde_CC3(Full)_aug-cc-pVQZ.dat | 2 +- static/data/abs/acetaldehyde_CC3_6-31+G(d).dat | 2 +- static/data/abs/acetaldehyde_CCSDR(3)_aug-cc-pVTZ.dat | 2 +- static/data/abs/acetaldehyde_CCSDT-3_aug-cc-pVTZ.dat | 2 +- static/data/abs/acetaldehyde_CCSDT_6-31+G(d).dat | 2 +- static/data/abs/acetaldehyde_CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/acetaldehyde_CIS(D)_aug-cc-pVTZ.dat | 2 +- .../data/abs/acetaldehyde_STEOM-CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/acetone_ADC(2)_aug-cc-pVTZ.dat | 2 +- static/data/abs/acetone_CC2_aug-cc-pVTZ.dat | 2 +- static/data/abs/acetone_CC3(FC)_6-31+G(d).dat | 2 +- static/data/abs/acetone_CC3(FC)_aug-cc-pVDZ.dat | 2 +- static/data/abs/acetone_CC3(FC)_aug-cc-pVQZ.dat | 2 +- static/data/abs/acetone_CC3(FC)_aug-cc-pVTZ.dat | 2 +- static/data/abs/acetone_CC3(Full)_aug-cc-pVQZ.dat | 2 +- static/data/abs/acetone_CCSDR(3)_aug-cc-pVTZ.dat | 2 +- static/data/abs/acetone_CCSDT-3_aug-cc-pVTZ.dat | 2 +- static/data/abs/acetone_CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/acetone_CIS(D)_aug-cc-pVTZ.dat | 2 +- static/data/abs/acetone_STEOM-CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/acetylene_ADC(2)_aug-cc-pVTZ.dat | 2 +- static/data/abs/acetylene_ADC(3)_aug-cc-pVTZ.dat | 2 +- static/data/abs/acetylene_CC2_aug-cc-pVTZ.dat | 2 +- static/data/abs/acetylene_CC3(FC)_aug-cc-pVDZ.dat | 2 +- static/data/abs/acetylene_CC3(FC)_aug-cc-pVQZ.dat | 2 +- static/data/abs/acetylene_CC3(FC)_aug-cc-pVTZ.dat | 2 +- static/data/abs/acetylene_CC3(FC)_d-aug-cc-pVQZ.dat | 2 +- static/data/abs/acetylene_CC3(Full)_aug-cc-pV5Z.dat | 2 +- static/data/abs/acetylene_CC3(Full)_aug-cc-pVQZ.dat | 2 +- static/data/abs/acetylene_CC3(Full)_d-aug-cc-pV5Z.dat | 2 +- static/data/abs/acetylene_CC3(Full)_d-aug-cc-pVQZ.dat | 2 +- static/data/abs/acetylene_CC3_6-31+G(d).dat | 2 +- static/data/abs/acetylene_CCSDR(3)_aug-cc-pVTZ.dat | 2 +- static/data/abs/acetylene_CCSDT-3_aug-cc-pVTZ.dat | 2 +- static/data/abs/acetylene_CCSDTQ_6-31+G(d).dat | 2 +- static/data/abs/acetylene_CCSDTQ_aug-cc-pVTZ.dat | 2 +- static/data/abs/acetylene_CCSDT_6-31+G(d).dat | 2 +- static/data/abs/acetylene_CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/acetylene_CIS(D)_aug-cc-pVTZ.dat | 2 +- static/data/abs/acetylene_STEOM-CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/acrolein_ADC(2)_aug-cc-pVTZ.dat | 2 +- static/data/abs/acrolein_CC2_aug-cc-pVTZ.dat | 2 +- static/data/abs/acrolein_CC3(FC)_6-31+G(d).dat | 2 +- static/data/abs/acrolein_CC3(FC)_aug-cc-pVDZ.dat | 2 +- static/data/abs/acrolein_CC3(FC)_aug-cc-pVQZ.dat | 2 +- static/data/abs/acrolein_CC3(FC)_aug-cc-pVTZ.dat | 2 +- static/data/abs/acrolein_CC3(Full)_aug-cc-pVQZ.dat | 2 +- static/data/abs/acrolein_CCSDR(3)_aug-cc-pVTZ.dat | 2 +- static/data/abs/acrolein_CCSDT-3_aug-cc-pVTZ.dat | 2 +- static/data/abs/acrolein_CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/acrolein_CIS(D)_aug-cc-pVTZ.dat | 2 +- static/data/abs/acrolein_STEOM-CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/allyl_RO-CC3_aug-cc-pVTZ.dat | 2 +- static/data/abs/allyl_RO-CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/allyl_TBE(FC)_aug-cc-pVTZ.dat | 2 +- static/data/abs/allyl_U-CC3_aug-cc-pVTZ.dat | 2 +- static/data/abs/allyl_U-CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/ammonia_ADC(2)_aug-cc-pVTZ.dat | 2 +- static/data/abs/ammonia_ADC(3)_aug-cc-pVTZ.dat | 2 +- static/data/abs/ammonia_CC2_aug-cc-pVTZ.dat | 2 +- static/data/abs/ammonia_CC3(FC)_aug-cc-pVDZ.dat | 2 +- static/data/abs/ammonia_CC3(FC)_aug-cc-pVQZ.dat | 2 +- static/data/abs/ammonia_CC3(FC)_aug-cc-pVTZ.dat | 2 +- static/data/abs/ammonia_CC3(FC)_d-aug-cc-pVQZ.dat | 2 +- static/data/abs/ammonia_CC3(FC)_d-aug-cc-pVTZ.dat | 2 +- static/data/abs/ammonia_CC3(FC)_t-aug-cc-pVQZ.dat | 2 +- static/data/abs/ammonia_CC3(Full)_aug-cc-pV5Z.dat | 2 +- static/data/abs/ammonia_CC3(Full)_aug-cc-pVQZ.dat | 2 +- static/data/abs/ammonia_CC3(Full)_d-aug-cc-pV5Z.dat | 2 +- static/data/abs/ammonia_CC3(Full)_d-aug-cc-pVQZ.dat | 2 +- static/data/abs/ammonia_CC3(Full)_t-aug-cc-pVQZ.dat | 2 +- static/data/abs/ammonia_CC3_6-31+G(d).dat | 2 +- static/data/abs/ammonia_CCSDR(3)_aug-cc-pVTZ.dat | 2 +- static/data/abs/ammonia_CCSDT-3_aug-cc-pVTZ.dat | 2 +- static/data/abs/ammonia_CCSDTQ_6-31+G(d).dat | 2 +- static/data/abs/ammonia_CCSDT_6-31+G(d).dat | 2 +- static/data/abs/ammonia_CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/ammonia_CIS(D)_aug-cc-pVTZ.dat | 2 +- static/data/abs/ammonia_STEOM-CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/bef_RO-CC3_aug-cc-pVTZ.dat | 2 +- static/data/abs/bef_RO-CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/bef_TBE(FC)_aug-cc-pVTZ.dat | 2 +- static/data/abs/bef_U-CC3_aug-cc-pVTZ.dat | 2 +- static/data/abs/bef_U-CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/beh_RO-CC3_aug-cc-pVTZ.dat | 2 +- static/data/abs/beh_RO-CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/beh_TBE(FC)_aug-cc-pVTZ.dat | 2 +- static/data/abs/beh_U-CC3_aug-cc-pVTZ.dat | 2 +- static/data/abs/beh_U-CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/benzene_ADC(2)_aug-cc-pVTZ.dat | 2 +- static/data/abs/benzene_CC2_aug-cc-pVTZ.dat | 2 +- static/data/abs/benzene_CC3(FC)_6-31+G(d).dat | 2 +- static/data/abs/benzene_CC3(FC)_aug-cc-pVDZ.dat | 2 +- static/data/abs/benzene_CC3(FC)_aug-cc-pVQZ.dat | 2 +- static/data/abs/benzene_CC3(FC)_aug-cc-pVTZ.dat | 2 +- static/data/abs/benzene_CCSDR(3)_aug-cc-pVTZ.dat | 2 +- static/data/abs/benzene_CCSDT-3_aug-cc-pVTZ.dat | 2 +- static/data/abs/benzene_CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/benzene_CIS(D)_aug-cc-pVTZ.dat | 2 +- static/data/abs/benzene_STEOM-CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/bh2_RO-CC3_aug-cc-pVTZ.dat | 2 +- static/data/abs/bh2_RO-CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/bh2_TBE(FC)_aug-cc-pVTZ.dat | 2 +- static/data/abs/bh2_U-CC3_aug-cc-pVTZ.dat | 2 +- static/data/abs/bh2_U-CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/butadiene_ADC(2)_aug-cc-pVTZ.dat | 2 +- static/data/abs/butadiene_CC2_aug-cc-pVTZ.dat | 2 +- static/data/abs/butadiene_CC3(FC)_6-31+G(d).dat | 2 +- static/data/abs/butadiene_CC3(FC)_aug-cc-pVDZ.dat | 2 +- static/data/abs/butadiene_CC3(FC)_aug-cc-pVQZ.dat | 2 +- static/data/abs/butadiene_CC3(FC)_aug-cc-pVTZ.dat | 2 +- static/data/abs/butadiene_CC3(FC)_d-aug-cc-pVQZ.dat | 2 +- static/data/abs/butadiene_CC3(Full)_aug-cc-pVQZ.dat | 2 +- static/data/abs/butadiene_CCSDR(3)_aug-cc-pVTZ.dat | 2 +- static/data/abs/butadiene_CCSDT-3_aug-cc-pVTZ.dat | 2 +- static/data/abs/butadiene_CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/butadiene_CIS(D)_aug-cc-pVTZ.dat | 2 +- static/data/abs/butadiene_STEOM-CCSD_aug-cc-pVTZ.dat | 2 +- .../data/abs/carbon_monoxide_ADC(2)_aug-cc-pVTZ.dat | 2 +- .../data/abs/carbon_monoxide_ADC(3)_aug-cc-pVTZ.dat | 2 +- static/data/abs/carbon_monoxide_CC2_aug-cc-pVTZ.dat | 2 +- .../data/abs/carbon_monoxide_CC3(FC)_aug-cc-pVDZ.dat | 2 +- .../data/abs/carbon_monoxide_CC3(FC)_aug-cc-pVQZ.dat | 2 +- .../data/abs/carbon_monoxide_CC3(FC)_aug-cc-pVTZ.dat | 2 +- .../abs/carbon_monoxide_CC3(FC)_d-aug-cc-pVQZ.dat | 2 +- .../abs/carbon_monoxide_CC3(FC)_t-aug-cc-pVQZ.dat | 2 +- .../abs/carbon_monoxide_CC3(Full)_aug-cc-pV5Z.dat | 2 +- .../abs/carbon_monoxide_CC3(Full)_aug-cc-pVQZ.dat | 2 +- .../abs/carbon_monoxide_CC3(Full)_d-aug-cc-pV5Z.dat | 2 +- .../abs/carbon_monoxide_CC3(Full)_d-aug-cc-pVQZ.dat | 2 +- .../abs/carbon_monoxide_CC3(Full)_t-aug-cc-pVQZ.dat | 2 +- static/data/abs/carbon_monoxide_CC3_6-31+G(d).dat | 2 +- .../data/abs/carbon_monoxide_CCSDR(3)_aug-cc-pVTZ.dat | 2 +- .../data/abs/carbon_monoxide_CCSDT-3_aug-cc-pVTZ.dat | 2 +- static/data/abs/carbon_monoxide_CCSDTQ_6-31+G(d).dat | 2 +- static/data/abs/carbon_monoxide_CCSDT_6-31+G(d).dat | 2 +- static/data/abs/carbon_monoxide_CCSD_aug-cc-pVTZ.dat | 2 +- .../data/abs/carbon_monoxide_CIS(D)_aug-cc-pVTZ.dat | 2 +- .../data/abs/carbon_monoxide_CIS(D∞)_aug-cc-pVTZ.dat | 2 +- .../abs/carbon_monoxide_STEOM-CCSD_aug-cc-pVTZ.dat | 2 +- .../data/abs/carbonylfluoride_ADC(2)_aug-cc-pVTZ.dat | 2 +- .../abs/carbonylfluoride_ADC(2.5)_aug-cc-pVTZ.dat | 2 +- .../data/abs/carbonylfluoride_ADC(3)_aug-cc-pVTZ.dat | 2 +- static/data/abs/carbonylfluoride_CC2_aug-cc-pVTZ.dat | 2 +- .../data/abs/carbonylfluoride_CC3(FC)_6-31+G(d).dat | 2 +- .../data/abs/carbonylfluoride_CC3(FC)_aug-cc-pV5Z.dat | 2 +- .../data/abs/carbonylfluoride_CC3(FC)_aug-cc-pVDZ.dat | 2 +- .../data/abs/carbonylfluoride_CC3(FC)_aug-cc-pVQZ.dat | 2 +- .../data/abs/carbonylfluoride_CC3(FC)_aug-cc-pVTZ.dat | 2 +- .../abs/carbonylfluoride_CC3(Full)_aug-cc-pCVQZ.dat | 2 +- .../abs/carbonylfluoride_CC3(Full)_aug-cc-pVQZ.dat | 2 +- .../abs/carbonylfluoride_CCSDR(3)_aug-cc-pVTZ.dat | 2 +- .../data/abs/carbonylfluoride_CCSDT-3_aug-cc-pVTZ.dat | 2 +- static/data/abs/carbonylfluoride_CCSD_aug-cc-pVTZ.dat | 2 +- .../data/abs/carbonylfluoride_CIS(D)_aug-cc-pVTZ.dat | 2 +- .../data/abs/carbonylfluoride_EOM-MP2_aug-cc-pVTZ.dat | 2 +- .../abs/carbonylfluoride_SCS-CC2 [TM]_aug-cc-pVTZ.dat | 2 +- .../carbonylfluoride_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat | 2 +- .../carbonylfluoride_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat | 2 +- .../abs/carbonylfluoride_SOS-CC2 [TM]_aug-cc-pVTZ.dat | 2 +- .../abs/carbonylfluoride_STEOM-CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/ccl2_ADC(2)_aug-cc-pVTZ.dat | 2 +- static/data/abs/ccl2_ADC(2.5)_aug-cc-pVTZ.dat | 2 +- static/data/abs/ccl2_ADC(3)_aug-cc-pVTZ.dat | 2 +- static/data/abs/ccl2_CC2_aug-cc-pVTZ.dat | 2 +- static/data/abs/ccl2_CC3(FC)_6-31+G(d).dat | 2 +- static/data/abs/ccl2_CC3(FC)_aug-cc-pV5Z.dat | 2 +- static/data/abs/ccl2_CC3(FC)_aug-cc-pVDZ.dat | 2 +- static/data/abs/ccl2_CC3(FC)_aug-cc-pVQZ.dat | 2 +- static/data/abs/ccl2_CC3(FC)_aug-cc-pVTZ.dat | 2 +- static/data/abs/ccl2_CC3(Full)_aug-cc-pCVQZ.dat | 2 +- static/data/abs/ccl2_CC3(Full)_aug-cc-pVQZ.dat | 2 +- static/data/abs/ccl2_CC3(SC)_aug-cc-pVQZ.dat | 2 +- static/data/abs/ccl2_CCSDR(3)_aug-cc-pVTZ.dat | 2 +- static/data/abs/ccl2_CCSDT-3_aug-cc-pVTZ.dat | 2 +- static/data/abs/ccl2_CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/ccl2_CIS(D)_aug-cc-pVTZ.dat | 2 +- static/data/abs/ccl2_EOM-MP2_aug-cc-pVTZ.dat | 2 +- static/data/abs/ccl2_SCS-CC2 [TM]_aug-cc-pVTZ.dat | 2 +- static/data/abs/ccl2_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat | 2 +- static/data/abs/ccl2_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat | 2 +- static/data/abs/ccl2_SOS-CC2 [TM]_aug-cc-pVTZ.dat | 2 +- static/data/abs/ccl2_STEOM-CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/cclf_ADC(2)_aug-cc-pVTZ.dat | 2 +- static/data/abs/cclf_ADC(2.5)_aug-cc-pVTZ.dat | 2 +- static/data/abs/cclf_ADC(3)_aug-cc-pVTZ.dat | 2 +- static/data/abs/cclf_CC2_aug-cc-pVTZ.dat | 2 +- static/data/abs/cclf_CC3(FC)_6-31+G(d).dat | 2 +- static/data/abs/cclf_CC3(FC)_aug-cc-pV5Z.dat | 2 +- static/data/abs/cclf_CC3(FC)_aug-cc-pVDZ.dat | 2 +- static/data/abs/cclf_CC3(FC)_aug-cc-pVQZ.dat | 2 +- static/data/abs/cclf_CC3(FC)_aug-cc-pVTZ.dat | 2 +- static/data/abs/cclf_CC3(Full)_aug-cc-pCVQZ.dat | 2 +- static/data/abs/cclf_CC3(Full)_aug-cc-pVQZ.dat | 2 +- static/data/abs/cclf_CC3(SC)_aug-cc-pVQZ.dat | 2 +- static/data/abs/cclf_CCSDR(3)_aug-cc-pVTZ.dat | 2 +- static/data/abs/cclf_CCSDT-3_aug-cc-pVTZ.dat | 2 +- static/data/abs/cclf_CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/cclf_CIS(D)_aug-cc-pVTZ.dat | 2 +- static/data/abs/cclf_EOM-MP2_aug-cc-pVTZ.dat | 2 +- static/data/abs/cclf_SCS-CC2 [TM]_aug-cc-pVTZ.dat | 2 +- static/data/abs/cclf_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat | 2 +- static/data/abs/cclf_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat | 2 +- static/data/abs/cclf_SOS-CC2 [TM]_aug-cc-pVTZ.dat | 2 +- static/data/abs/cclf_STEOM-CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/cf2_ADC(2)_aug-cc-pVTZ.dat | 2 +- static/data/abs/cf2_ADC(2.5)_aug-cc-pVTZ.dat | 2 +- static/data/abs/cf2_ADC(3)_aug-cc-pVTZ.dat | 2 +- static/data/abs/cf2_CC2_aug-cc-pVTZ.dat | 2 +- static/data/abs/cf2_CC3(FC)_6-31+G(d).dat | 2 +- static/data/abs/cf2_CC3(FC)_aug-cc-pV5Z.dat | 2 +- static/data/abs/cf2_CC3(FC)_aug-cc-pVDZ.dat | 2 +- static/data/abs/cf2_CC3(FC)_aug-cc-pVQZ.dat | 2 +- static/data/abs/cf2_CC3(FC)_aug-cc-pVTZ.dat | 2 +- static/data/abs/cf2_CC3(Full)_aug-cc-pCVQZ.dat | 2 +- static/data/abs/cf2_CC3(Full)_aug-cc-pVQZ.dat | 2 +- static/data/abs/cf2_CCSDR(3)_aug-cc-pVTZ.dat | 2 +- static/data/abs/cf2_CCSDT-3_aug-cc-pVTZ.dat | 2 +- static/data/abs/cf2_CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/cf2_CIS(D)_aug-cc-pVTZ.dat | 2 +- static/data/abs/cf2_EOM-MP2_aug-cc-pVTZ.dat | 2 +- static/data/abs/cf2_SCS-CC2 [TM]_aug-cc-pVTZ.dat | 2 +- static/data/abs/cf2_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat | 2 +- static/data/abs/cf2_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat | 2 +- static/data/abs/cf2_SOS-CC2 [TM]_aug-cc-pVTZ.dat | 2 +- static/data/abs/cf2_STEOM-CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/ch3_RO-CC3_aug-cc-pVTZ.dat | 2 +- static/data/abs/ch3_RO-CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/ch3_TBE(FC)_aug-cc-pVTZ.dat | 2 +- static/data/abs/ch3_U-CC3_aug-cc-pVTZ.dat | 2 +- static/data/abs/ch3_U-CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/ch_RO-CC3_aug-cc-pVTZ.dat | 2 +- static/data/abs/ch_RO-CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/ch_TBE(FC)_aug-cc-pVTZ.dat | 2 +- static/data/abs/ch_U-CC3_aug-cc-pVTZ.dat | 2 +- static/data/abs/ch_U-CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/cn_RO-CC3_aug-cc-pVTZ.dat | 2 +- static/data/abs/cn_RO-CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/cn_TBE(FC)_aug-cc-pVTZ.dat | 2 +- static/data/abs/cn_U-CC3_aug-cc-pVTZ.dat | 2 +- static/data/abs/cn_U-CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/cno_RO-CC3_aug-cc-pVTZ.dat | 2 +- static/data/abs/cno_RO-CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/cno_TBE(FC)_aug-cc-pVTZ.dat | 2 +- static/data/abs/cno_U-CC3_aug-cc-pVTZ.dat | 2 +- static/data/abs/cno_U-CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/co+_RO-CC3_aug-cc-pVTZ.dat | 2 +- static/data/abs/co+_RO-CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/co+_TBE(FC)_aug-cc-pVTZ.dat | 2 +- static/data/abs/co+_U-CC3_aug-cc-pVTZ.dat | 2 +- static/data/abs/co+_U-CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/cyanoacetylene_ADC(2)_aug-cc-pVTZ.dat | 2 +- static/data/abs/cyanoacetylene_CC2_aug-cc-pVTZ.dat | 2 +- static/data/abs/cyanoacetylene_CC3(FC)_6-31+G(d).dat | 2 +- .../data/abs/cyanoacetylene_CC3(FC)_aug-cc-pV5Z.dat | 2 +- .../data/abs/cyanoacetylene_CC3(FC)_aug-cc-pVDZ.dat | 2 +- .../data/abs/cyanoacetylene_CC3(FC)_aug-cc-pVQZ.dat | 2 +- .../data/abs/cyanoacetylene_CC3(FC)_aug-cc-pVTZ.dat | 2 +- .../data/abs/cyanoacetylene_CC3(FC)_d-aug-cc-pVQZ.dat | 2 +- .../data/abs/cyanoacetylene_CC3(Full)_aug-cc-pVQZ.dat | 2 +- .../abs/cyanoacetylene_CC3(Full)_d-aug-cc-pVQZ.dat | 2 +- .../data/abs/cyanoacetylene_CCSDR(3)_aug-cc-pVTZ.dat | 2 +- .../data/abs/cyanoacetylene_CCSDT-3_aug-cc-pVTZ.dat | 2 +- static/data/abs/cyanoacetylene_CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/cyanoacetylene_CIS(D)_aug-cc-pVTZ.dat | 2 +- .../abs/cyanoacetylene_STEOM-CCSD_aug-cc-pVTZ.dat | 2 +- .../data/abs/cyanoformaldehyde_ADC(2)_aug-cc-pVTZ.dat | 2 +- static/data/abs/cyanoformaldehyde_CC2_aug-cc-pVTZ.dat | 2 +- .../data/abs/cyanoformaldehyde_CC3(FC)_6-31+G(d).dat | 2 +- .../abs/cyanoformaldehyde_CC3(FC)_aug-cc-pVDZ.dat | 2 +- .../abs/cyanoformaldehyde_CC3(FC)_aug-cc-pVQZ.dat | 2 +- .../abs/cyanoformaldehyde_CC3(FC)_aug-cc-pVTZ.dat | 2 +- .../abs/cyanoformaldehyde_CC3(FC)_d-aug-cc-pVQZ.dat | 2 +- .../abs/cyanoformaldehyde_CC3(Full)_aug-cc-pVQZ.dat | 2 +- .../abs/cyanoformaldehyde_CCSDR(3)_aug-cc-pVTZ.dat | 2 +- .../abs/cyanoformaldehyde_CCSDT-3_aug-cc-pVTZ.dat | 2 +- .../data/abs/cyanoformaldehyde_CCSD_aug-cc-pVTZ.dat | 2 +- .../data/abs/cyanoformaldehyde_CIS(D)_aug-cc-pVTZ.dat | 2 +- .../abs/cyanoformaldehyde_STEOM-CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/cyanogen_ADC(2)_aug-cc-pVTZ.dat | 2 +- static/data/abs/cyanogen_CC2_aug-cc-pVTZ.dat | 2 +- static/data/abs/cyanogen_CC3(FC)_6-31+G(d).dat | 2 +- static/data/abs/cyanogen_CC3(FC)_aug-cc-pV5Z.dat | 2 +- static/data/abs/cyanogen_CC3(FC)_aug-cc-pVDZ.dat | 2 +- static/data/abs/cyanogen_CC3(FC)_aug-cc-pVQZ.dat | 2 +- static/data/abs/cyanogen_CC3(FC)_aug-cc-pVTZ.dat | 2 +- static/data/abs/cyanogen_CC3(FC)_d-aug-cc-pVQZ.dat | 2 +- static/data/abs/cyanogen_CC3(Full)_aug-cc-pVQZ.dat | 2 +- static/data/abs/cyanogen_CC3(Full)_d-aug-cc-pVQZ.dat | 2 +- static/data/abs/cyanogen_CCSDR(3)_aug-cc-pVTZ.dat | 2 +- static/data/abs/cyanogen_CCSDT-3_aug-cc-pVTZ.dat | 2 +- static/data/abs/cyanogen_CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/cyanogen_CIS(D)_aug-cc-pVTZ.dat | 2 +- static/data/abs/cyanogen_STEOM-CCSD_aug-cc-pVTZ.dat | 2 +- .../data/abs/cyclopentadiene_ADC(2)_aug-cc-pVTZ.dat | 2 +- static/data/abs/cyclopentadiene_CC2_aug-cc-pVTZ.dat | 2 +- static/data/abs/cyclopentadiene_CC3(FC)_6-31+G(d).dat | 2 +- .../data/abs/cyclopentadiene_CC3(FC)_aug-cc-pVDZ.dat | 2 +- .../data/abs/cyclopentadiene_CC3(FC)_aug-cc-pVQZ.dat | 2 +- .../data/abs/cyclopentadiene_CC3(FC)_aug-cc-pVTZ.dat | 2 +- .../data/abs/cyclopentadiene_CCSDR(3)_aug-cc-pVTZ.dat | 2 +- .../data/abs/cyclopentadiene_CCSDT-3_aug-cc-pVTZ.dat | 2 +- static/data/abs/cyclopentadiene_CCSD_aug-cc-pVTZ.dat | 2 +- .../data/abs/cyclopentadiene_CIS(D)_aug-cc-pVTZ.dat | 2 +- .../abs/cyclopentadiene_STEOM-CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/cyclopropene_ADC(2)_aug-cc-pVTZ.dat | 2 +- static/data/abs/cyclopropene_ADC(3)_aug-cc-pVTZ.dat | 2 +- static/data/abs/cyclopropene_CC2_aug-cc-pVTZ.dat | 2 +- static/data/abs/cyclopropene_CC3(FC)_aug-cc-pVDZ.dat | 2 +- static/data/abs/cyclopropene_CC3(FC)_aug-cc-pVQZ.dat | 2 +- static/data/abs/cyclopropene_CC3(FC)_aug-cc-pVTZ.dat | 2 +- .../data/abs/cyclopropene_CC3(Full)_aug-cc-pVQZ.dat | 2 +- static/data/abs/cyclopropene_CC3_6-31+G(d).dat | 2 +- static/data/abs/cyclopropene_CCSDR(3)_aug-cc-pVTZ.dat | 2 +- static/data/abs/cyclopropene_CCSDT-3_aug-cc-pVTZ.dat | 2 +- static/data/abs/cyclopropene_CCSDT_6-31+G(d).dat | 2 +- static/data/abs/cyclopropene_CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/cyclopropene_CIS(D)_aug-cc-pVTZ.dat | 2 +- .../data/abs/cyclopropene_STEOM-CCSD_aug-cc-pVTZ.dat | 2 +- .../abs/cyclopropenethione_ADC(2)_aug-cc-pVTZ.dat | 2 +- .../data/abs/cyclopropenethione_CC2_aug-cc-pVTZ.dat | 2 +- .../data/abs/cyclopropenethione_CC3(FC)_6-31+G(d).dat | 2 +- .../abs/cyclopropenethione_CC3(FC)_aug-cc-pV5Z.dat | 2 +- .../abs/cyclopropenethione_CC3(FC)_aug-cc-pVDZ.dat | 2 +- .../abs/cyclopropenethione_CC3(FC)_aug-cc-pVQZ.dat | 2 +- .../abs/cyclopropenethione_CC3(FC)_aug-cc-pVTZ.dat | 2 +- .../abs/cyclopropenethione_CC3(FC)_d-aug-cc-pVQZ.dat | 2 +- .../abs/cyclopropenethione_CC3(Full)_aug-cc-pVQZ.dat | 2 +- .../abs/cyclopropenethione_CCSDR(3)_aug-cc-pVTZ.dat | 2 +- .../abs/cyclopropenethione_CCSDT-3_aug-cc-pVTZ.dat | 2 +- .../data/abs/cyclopropenethione_CCSD_aug-cc-pVTZ.dat | 2 +- .../abs/cyclopropenethione_CIS(D)_aug-cc-pVTZ.dat | 2 +- .../abs/cyclopropenethione_STEOM-CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/cyclopropenone_ADC(2)_aug-cc-pVTZ.dat | 2 +- static/data/abs/cyclopropenone_CC2_aug-cc-pVTZ.dat | 2 +- static/data/abs/cyclopropenone_CC3(FC)_6-31+G(d).dat | 2 +- .../data/abs/cyclopropenone_CC3(FC)_aug-cc-pV5Z.dat | 2 +- .../data/abs/cyclopropenone_CC3(FC)_aug-cc-pVDZ.dat | 2 +- .../data/abs/cyclopropenone_CC3(FC)_aug-cc-pVQZ.dat | 2 +- .../data/abs/cyclopropenone_CC3(FC)_aug-cc-pVTZ.dat | 2 +- .../data/abs/cyclopropenone_CC3(FC)_d-aug-cc-pVQZ.dat | 2 +- .../data/abs/cyclopropenone_CC3(Full)_aug-cc-pVQZ.dat | 2 +- .../data/abs/cyclopropenone_CCSDR(3)_aug-cc-pVTZ.dat | 2 +- .../data/abs/cyclopropenone_CCSDT-3_aug-cc-pVTZ.dat | 2 +- static/data/abs/cyclopropenone_CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/cyclopropenone_CIS(D)_aug-cc-pVTZ.dat | 2 +- .../abs/cyclopropenone_STEOM-CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/diacetylene_ADC(2)_aug-cc-pVTZ.dat | 2 +- static/data/abs/diacetylene_CC2_aug-cc-pVTZ.dat | 2 +- static/data/abs/diacetylene_CC3(FC)_6-31+G(d).dat | 2 +- static/data/abs/diacetylene_CC3(FC)_aug-cc-pV5Z.dat | 2 +- static/data/abs/diacetylene_CC3(FC)_aug-cc-pVDZ.dat | 2 +- static/data/abs/diacetylene_CC3(FC)_aug-cc-pVQZ.dat | 2 +- static/data/abs/diacetylene_CC3(FC)_aug-cc-pVTZ.dat | 2 +- static/data/abs/diacetylene_CC3(FC)_d-aug-cc-pVQZ.dat | 2 +- static/data/abs/diacetylene_CC3(Full)_aug-cc-pVQZ.dat | 2 +- .../data/abs/diacetylene_CC3(Full)_d-aug-cc-pVQZ.dat | 2 +- static/data/abs/diacetylene_CCSDR(3)_aug-cc-pVTZ.dat | 2 +- static/data/abs/diacetylene_CCSDT-3_aug-cc-pVTZ.dat | 2 +- static/data/abs/diacetylene_CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/diacetylene_CIS(D)_aug-cc-pVTZ.dat | 2 +- .../data/abs/diacetylene_STEOM-CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/diazomethane_ADC(2)_aug-cc-pVTZ.dat | 2 +- static/data/abs/diazomethane_ADC(3)_aug-cc-pVTZ.dat | 2 +- static/data/abs/diazomethane_CC2_aug-cc-pVTZ.dat | 2 +- static/data/abs/diazomethane_CC3(FC)_aug-cc-pVDZ.dat | 2 +- static/data/abs/diazomethane_CC3(FC)_aug-cc-pVQZ.dat | 2 +- static/data/abs/diazomethane_CC3(FC)_aug-cc-pVTZ.dat | 2 +- .../data/abs/diazomethane_CC3(Full)_aug-cc-pVQZ.dat | 2 +- .../data/abs/diazomethane_CC3(Full)_d-aug-cc-pVQZ.dat | 2 +- static/data/abs/diazomethane_CC3_6-31+G(d).dat | 2 +- static/data/abs/diazomethane_CCSDR(3)_aug-cc-pVTZ.dat | 2 +- static/data/abs/diazomethane_CCSDT-3_aug-cc-pVTZ.dat | 2 +- static/data/abs/diazomethane_CCSDT_6-31+G(d).dat | 2 +- static/data/abs/diazomethane_CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/diazomethane_CIS(D)_aug-cc-pVTZ.dat | 2 +- .../data/abs/diazomethane_STEOM-CCSD_aug-cc-pVTZ.dat | 2 +- .../data/abs/difluorodiazirine_ADC(2)_aug-cc-pVTZ.dat | 2 +- .../abs/difluorodiazirine_ADC(2.5)_aug-cc-pVTZ.dat | 2 +- .../data/abs/difluorodiazirine_ADC(3)_aug-cc-pVTZ.dat | 2 +- static/data/abs/difluorodiazirine_CC2_aug-cc-pVTZ.dat | 2 +- .../data/abs/difluorodiazirine_CC3(FC)_6-31+G(d).dat | 2 +- .../abs/difluorodiazirine_CC3(FC)_aug-cc-pVDZ.dat | 2 +- .../abs/difluorodiazirine_CC3(FC)_aug-cc-pVQZ.dat | 2 +- .../abs/difluorodiazirine_CC3(FC)_aug-cc-pVTZ.dat | 2 +- .../abs/difluorodiazirine_CCSDR(3)_aug-cc-pVTZ.dat | 2 +- .../abs/difluorodiazirine_CCSDT-3_aug-cc-pVTZ.dat | 2 +- .../data/abs/difluorodiazirine_CCSD_aug-cc-pVTZ.dat | 2 +- .../data/abs/difluorodiazirine_CIS(D)_aug-cc-pVTZ.dat | 2 +- .../abs/difluorodiazirine_EOM-MP2_aug-cc-pVTZ.dat | 2 +- .../difluorodiazirine_SCS-CC2 [TM]_aug-cc-pVTZ.dat | 2 +- .../difluorodiazirine_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat | 2 +- .../difluorodiazirine_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat | 2 +- .../difluorodiazirine_SOS-CC2 [TM]_aug-cc-pVTZ.dat | 2 +- .../abs/difluorodiazirine_STEOM-CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/dinitrogen_ADC(2)_aug-cc-pVTZ.dat | 2 +- static/data/abs/dinitrogen_ADC(3)_aug-cc-pVTZ.dat | 2 +- static/data/abs/dinitrogen_CC2_aug-cc-pVTZ.dat | 2 +- static/data/abs/dinitrogen_CC3(FC)_aug-cc-pVDZ.dat | 2 +- static/data/abs/dinitrogen_CC3(FC)_aug-cc-pVQZ.dat | 2 +- static/data/abs/dinitrogen_CC3(FC)_aug-cc-pVTZ.dat | 2 +- static/data/abs/dinitrogen_CC3(FC)_d-aug-cc-pVQZ.dat | 2 +- static/data/abs/dinitrogen_CC3(FC)_t-aug-cc-pVQZ.dat | 2 +- static/data/abs/dinitrogen_CC3(Full)_aug-cc-pV5Z.dat | 2 +- static/data/abs/dinitrogen_CC3(Full)_aug-cc-pVQZ.dat | 2 +- .../data/abs/dinitrogen_CC3(Full)_d-aug-cc-pV5Z.dat | 2 +- .../data/abs/dinitrogen_CC3(Full)_d-aug-cc-pVQZ.dat | 2 +- .../data/abs/dinitrogen_CC3(Full)_t-aug-cc-pVQZ.dat | 2 +- static/data/abs/dinitrogen_CC3_6-31+G(d).dat | 2 +- static/data/abs/dinitrogen_CCSDR(3)_aug-cc-pVTZ.dat | 2 +- static/data/abs/dinitrogen_CCSDT-3_aug-cc-pVTZ.dat | 2 +- static/data/abs/dinitrogen_CCSDTQ_6-31+G(d).dat | 2 +- static/data/abs/dinitrogen_CCSDT_6-31+G(d).dat | 2 +- static/data/abs/dinitrogen_CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/dinitrogen_CIS(D)_aug-cc-pVTZ.dat | 2 +- static/data/abs/dinitrogen_STEOM-CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/ethylene_ADC(2)_aug-cc-pVTZ.dat | 2 +- static/data/abs/ethylene_ADC(3)_aug-cc-pVTZ.dat | 2 +- static/data/abs/ethylene_CC2_aug-cc-pVTZ.dat | 2 +- static/data/abs/ethylene_CC3(FC)_aug-cc-pVDZ.dat | 2 +- static/data/abs/ethylene_CC3(FC)_aug-cc-pVQZ.dat | 2 +- static/data/abs/ethylene_CC3(FC)_aug-cc-pVTZ.dat | 2 +- static/data/abs/ethylene_CC3(FC)_d-aug-cc-pVQZ.dat | 2 +- static/data/abs/ethylene_CC3(Full)_aug-cc-pV5Z.dat | 2 +- static/data/abs/ethylene_CC3(Full)_aug-cc-pVQZ.dat | 2 +- static/data/abs/ethylene_CC3(Full)_d-aug-cc-pV5Z.dat | 2 +- static/data/abs/ethylene_CC3(Full)_d-aug-cc-pVQZ.dat | 2 +- static/data/abs/ethylene_CC3_6-31+G(d).dat | 2 +- static/data/abs/ethylene_CCSDR(3)_aug-cc-pVTZ.dat | 2 +- static/data/abs/ethylene_CCSDT-3_aug-cc-pVTZ.dat | 2 +- static/data/abs/ethylene_CCSDTQ_6-31+G(d).dat | 2 +- static/data/abs/ethylene_CCSDTQ_aug-cc-pVTZ.dat | 2 +- static/data/abs/ethylene_CCSDT_6-31+G(d).dat | 2 +- static/data/abs/ethylene_CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/ethylene_CIS(D)_aug-cc-pVTZ.dat | 2 +- static/data/abs/ethylene_STEOM-CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/f2bo_RO-CC3_aug-cc-pVTZ.dat | 2 +- static/data/abs/f2bo_RO-CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/f2bo_TBE(FC)_aug-cc-pVTZ.dat | 2 +- static/data/abs/f2bo_U-CC3_aug-cc-pVTZ.dat | 2 +- static/data/abs/f2bo_U-CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/f2bs_RO-CC3_aug-cc-pVTZ.dat | 2 +- static/data/abs/f2bs_RO-CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/f2bs_TBE(FC)_aug-cc-pVTZ.dat | 2 +- static/data/abs/f2bs_U-CC3_aug-cc-pVTZ.dat | 2 +- static/data/abs/f2bs_U-CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/formaldehyde_ADC(2)_aug-cc-pVTZ.dat | 2 +- static/data/abs/formaldehyde_ADC(3)_aug-cc-pVTZ.dat | 2 +- static/data/abs/formaldehyde_CC2_aug-cc-pVTZ.dat | 2 +- static/data/abs/formaldehyde_CC3(FC)_aug-cc-pVDZ.dat | 2 +- static/data/abs/formaldehyde_CC3(FC)_aug-cc-pVQZ.dat | 2 +- static/data/abs/formaldehyde_CC3(FC)_aug-cc-pVTZ.dat | 2 +- .../data/abs/formaldehyde_CC3(FC)_d-aug-cc-pVQZ.dat | 2 +- .../data/abs/formaldehyde_CC3(Full)_aug-cc-pV5Z.dat | 2 +- .../data/abs/formaldehyde_CC3(Full)_aug-cc-pVQZ.dat | 2 +- .../data/abs/formaldehyde_CC3(Full)_d-aug-cc-pV5Z.dat | 2 +- .../data/abs/formaldehyde_CC3(Full)_d-aug-cc-pVQZ.dat | 2 +- static/data/abs/formaldehyde_CC3_6-31+G(d).dat | 2 +- static/data/abs/formaldehyde_CCSDR(3)_aug-cc-pVTZ.dat | 2 +- static/data/abs/formaldehyde_CCSDT-3_aug-cc-pVTZ.dat | 2 +- static/data/abs/formaldehyde_CCSDTQ_6-31+G(d).dat | 2 +- static/data/abs/formaldehyde_CCSDTQ_aug-cc-pVTZ.dat | 2 +- static/data/abs/formaldehyde_CCSDT_6-31+G(d).dat | 2 +- static/data/abs/formaldehyde_CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/formaldehyde_CIS(D)_aug-cc-pVTZ.dat | 2 +- .../data/abs/formaldehyde_STEOM-CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/formamide_ADC(2)_aug-cc-pVTZ.dat | 2 +- static/data/abs/formamide_ADC(3)_aug-cc-pVTZ.dat | 2 +- static/data/abs/formamide_CC2_aug-cc-pVTZ.dat | 2 +- static/data/abs/formamide_CC3(FC)_aug-cc-pVDZ.dat | 2 +- static/data/abs/formamide_CC3(FC)_aug-cc-pVQZ.dat | 2 +- static/data/abs/formamide_CC3(FC)_aug-cc-pVTZ.dat | 2 +- static/data/abs/formamide_CC3(Full)_aug-cc-pVQZ.dat | 2 +- static/data/abs/formamide_CC3_6-31+G(d).dat | 2 +- static/data/abs/formamide_CCSDR(3)_aug-cc-pVTZ.dat | 2 +- static/data/abs/formamide_CCSDT-3_aug-cc-pVTZ.dat | 2 +- static/data/abs/formamide_CCSDT_6-31+G(d).dat | 2 +- static/data/abs/formamide_CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/formamide_CIS(D)_aug-cc-pVTZ.dat | 2 +- static/data/abs/formamide_STEOM-CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/formylfluoride_ADC(2)_aug-cc-pVTZ.dat | 2 +- .../data/abs/formylfluoride_ADC(2.5)_aug-cc-pVTZ.dat | 2 +- static/data/abs/formylfluoride_ADC(3)_aug-cc-pVTZ.dat | 2 +- static/data/abs/formylfluoride_CC2_aug-cc-pVTZ.dat | 2 +- static/data/abs/formylfluoride_CC3(FC)_6-31+G(d).dat | 2 +- .../data/abs/formylfluoride_CC3(FC)_aug-cc-pV5Z.dat | 2 +- .../data/abs/formylfluoride_CC3(FC)_aug-cc-pVDZ.dat | 2 +- .../data/abs/formylfluoride_CC3(FC)_aug-cc-pVQZ.dat | 2 +- .../data/abs/formylfluoride_CC3(FC)_aug-cc-pVTZ.dat | 2 +- .../abs/formylfluoride_CC3(Full)_aug-cc-pCVQZ.dat | 2 +- .../data/abs/formylfluoride_CC3(Full)_aug-cc-pVQZ.dat | 2 +- .../data/abs/formylfluoride_CCSDR(3)_aug-cc-pVTZ.dat | 2 +- .../data/abs/formylfluoride_CCSDT-3_aug-cc-pVTZ.dat | 2 +- static/data/abs/formylfluoride_CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/formylfluoride_CIS(D)_aug-cc-pVTZ.dat | 2 +- .../data/abs/formylfluoride_EOM-MP2_aug-cc-pVTZ.dat | 2 +- .../abs/formylfluoride_SCS-CC2 [TM]_aug-cc-pVTZ.dat | 2 +- .../formylfluoride_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat | 2 +- .../formylfluoride_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat | 2 +- .../abs/formylfluoride_SOS-CC2 [TM]_aug-cc-pVTZ.dat | 2 +- .../abs/formylfluoride_STEOM-CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/furan_ADC(2)_aug-cc-pVTZ.dat | 2 +- static/data/abs/furan_CC2_aug-cc-pVTZ.dat | 2 +- static/data/abs/furan_CC3(FC)_6-31+G(d).dat | 2 +- static/data/abs/furan_CC3(FC)_aug-cc-pVDZ.dat | 2 +- static/data/abs/furan_CC3(FC)_aug-cc-pVQZ.dat | 2 +- static/data/abs/furan_CC3(FC)_aug-cc-pVTZ.dat | 2 +- static/data/abs/furan_CC3(Full)_aug-cc-pVQZ.dat | 2 +- static/data/abs/furan_CCSDR(3)_aug-cc-pVTZ.dat | 2 +- static/data/abs/furan_CCSDT-3_aug-cc-pVTZ.dat | 2 +- static/data/abs/furan_CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/furan_CIS(D)_aug-cc-pVTZ.dat | 2 +- static/data/abs/furan_STEOM-CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/glyoxal_ADC(2)_aug-cc-pVTZ.dat | 2 +- static/data/abs/glyoxal_CC2_aug-cc-pVTZ.dat | 2 +- static/data/abs/glyoxal_CC3(FC)_6-31+G(d).dat | 2 +- static/data/abs/glyoxal_CC3(FC)_aug-cc-pV5Z.dat | 2 +- static/data/abs/glyoxal_CC3(FC)_aug-cc-pVDZ.dat | 2 +- static/data/abs/glyoxal_CC3(FC)_aug-cc-pVQZ.dat | 2 +- static/data/abs/glyoxal_CC3(FC)_aug-cc-pVTZ.dat | 2 +- static/data/abs/glyoxal_CC3(FC)_d-aug-cc-pVQZ.dat | 2 +- static/data/abs/glyoxal_CC3(Full)_aug-cc-pVQZ.dat | 2 +- static/data/abs/glyoxal_CCSDR(3)_aug-cc-pVTZ.dat | 2 +- static/data/abs/glyoxal_CCSDT-3_aug-cc-pVTZ.dat | 2 +- static/data/abs/glyoxal_CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/glyoxal_CIS(D)_aug-cc-pVTZ.dat | 2 +- static/data/abs/glyoxal_STEOM-CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/h2bo_RO-CC3_aug-cc-pVTZ.dat | 2 +- static/data/abs/h2bo_RO-CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/h2bo_TBE(FC)_aug-cc-pVTZ.dat | 2 +- static/data/abs/h2bo_U-CC3_aug-cc-pVTZ.dat | 2 +- static/data/abs/h2bo_U-CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/h2po_RO-CC3_aug-cc-pVTZ.dat | 2 +- static/data/abs/h2po_RO-CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/h2po_TBE(FC)_aug-cc-pVTZ.dat | 2 +- static/data/abs/h2po_U-CC3_aug-cc-pVTZ.dat | 2 +- static/data/abs/h2po_U-CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/h2ps_RO-CC3_aug-cc-pVTZ.dat | 2 +- static/data/abs/h2ps_RO-CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/h2ps_TBE(FC)_aug-cc-pVTZ.dat | 2 +- static/data/abs/h2ps_U-CC3_aug-cc-pVTZ.dat | 2 +- static/data/abs/h2ps_U-CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/hccl_ADC(2)_aug-cc-pVTZ.dat | 2 +- static/data/abs/hccl_ADC(2.5)_aug-cc-pVTZ.dat | 2 +- static/data/abs/hccl_ADC(3)_aug-cc-pVTZ.dat | 2 +- static/data/abs/hccl_CC2_aug-cc-pVTZ.dat | 2 +- static/data/abs/hccl_CC3(FC)_6-31+G(d).dat | 2 +- static/data/abs/hccl_CC3(FC)_aug-cc-pV5Z.dat | 2 +- static/data/abs/hccl_CC3(FC)_aug-cc-pVDZ.dat | 2 +- static/data/abs/hccl_CC3(FC)_aug-cc-pVQZ.dat | 2 +- static/data/abs/hccl_CC3(FC)_aug-cc-pVTZ.dat | 2 +- static/data/abs/hccl_CC3(Full)_aug-cc-pCVQZ.dat | 2 +- static/data/abs/hccl_CC3(Full)_aug-cc-pVQZ.dat | 2 +- static/data/abs/hccl_CC3(SC)_aug-cc-pVQZ.dat | 2 +- static/data/abs/hccl_CCSDR(3)_aug-cc-pVTZ.dat | 2 +- static/data/abs/hccl_CCSDT-3_aug-cc-pVTZ.dat | 2 +- static/data/abs/hccl_CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/hccl_CIS(D)_aug-cc-pVTZ.dat | 2 +- static/data/abs/hccl_EOM-MP2_aug-cc-pVTZ.dat | 2 +- static/data/abs/hccl_SCS-CC2 [TM]_aug-cc-pVTZ.dat | 2 +- static/data/abs/hccl_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat | 2 +- static/data/abs/hccl_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat | 2 +- static/data/abs/hccl_SOS-CC2 [TM]_aug-cc-pVTZ.dat | 2 +- static/data/abs/hccl_STEOM-CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/hcf_ADC(2)_aug-cc-pVTZ.dat | 2 +- static/data/abs/hcf_ADC(2.5)_aug-cc-pVTZ.dat | 2 +- static/data/abs/hcf_ADC(3)_aug-cc-pVTZ.dat | 2 +- static/data/abs/hcf_CC2_aug-cc-pVTZ.dat | 2 +- static/data/abs/hcf_CC3(FC)_6-31+G(d).dat | 2 +- static/data/abs/hcf_CC3(FC)_aug-cc-pV5Z.dat | 2 +- static/data/abs/hcf_CC3(FC)_aug-cc-pVDZ.dat | 2 +- static/data/abs/hcf_CC3(FC)_aug-cc-pVQZ.dat | 2 +- static/data/abs/hcf_CC3(FC)_aug-cc-pVTZ.dat | 2 +- static/data/abs/hcf_CC3(Full)_aug-cc-pCVQZ.dat | 2 +- static/data/abs/hcf_CC3(Full)_aug-cc-pVQZ.dat | 2 +- static/data/abs/hcf_CCSDR(3)_aug-cc-pVTZ.dat | 2 +- static/data/abs/hcf_CCSDT-3_aug-cc-pVTZ.dat | 2 +- static/data/abs/hcf_CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/hcf_CIS(D)_aug-cc-pVTZ.dat | 2 +- static/data/abs/hcf_EOM-MP2_aug-cc-pVTZ.dat | 2 +- static/data/abs/hcf_SCS-CC2 [TM]_aug-cc-pVTZ.dat | 2 +- static/data/abs/hcf_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat | 2 +- static/data/abs/hcf_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat | 2 +- static/data/abs/hcf_SOS-CC2 [TM]_aug-cc-pVTZ.dat | 2 +- static/data/abs/hcf_STEOM-CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/hco_RO-CC3_aug-cc-pVTZ.dat | 2 +- static/data/abs/hco_RO-CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/hco_TBE(FC)_aug-cc-pVTZ.dat | 2 +- static/data/abs/hco_U-CC3_aug-cc-pVTZ.dat | 2 +- static/data/abs/hco_U-CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/hcp_ADC(2)_aug-cc-pVTZ.dat | 2 +- static/data/abs/hcp_ADC(2.5)_aug-cc-pVTZ.dat | 2 +- static/data/abs/hcp_ADC(3)_aug-cc-pVTZ.dat | 2 +- static/data/abs/hcp_CC2_aug-cc-pVTZ.dat | 2 +- static/data/abs/hcp_CC3(FC)_6-31+G(d).dat | 2 +- static/data/abs/hcp_CC3(FC)_aug-cc-pV5Z.dat | 2 +- static/data/abs/hcp_CC3(FC)_aug-cc-pVDZ.dat | 2 +- static/data/abs/hcp_CC3(FC)_aug-cc-pVQZ.dat | 2 +- static/data/abs/hcp_CC3(FC)_aug-cc-pVTZ.dat | 2 +- static/data/abs/hcp_CC3(Full)_aug-cc-pCVQZ.dat | 2 +- static/data/abs/hcp_CC3(Full)_aug-cc-pVQZ.dat | 2 +- static/data/abs/hcp_CC3(SC)_aug-cc-pVQZ.dat | 2 +- static/data/abs/hcp_CCSDR(3)_aug-cc-pVTZ.dat | 2 +- static/data/abs/hcp_CCSDT-3_aug-cc-pVTZ.dat | 2 +- static/data/abs/hcp_CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/hcp_CIS(D)_aug-cc-pVTZ.dat | 2 +- static/data/abs/hcp_EOM-MP2_aug-cc-pVTZ.dat | 2 +- static/data/abs/hcp_SCS-CC2 [TM]_aug-cc-pVTZ.dat | 2 +- static/data/abs/hcp_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat | 2 +- static/data/abs/hcp_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat | 2 +- static/data/abs/hcp_SOS-CC2 [TM]_aug-cc-pVTZ.dat | 2 +- static/data/abs/hcp_STEOM-CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/hoc_RO-CC3_aug-cc-pVTZ.dat | 2 +- static/data/abs/hoc_RO-CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/hoc_TBE(FC)_aug-cc-pVTZ.dat | 2 +- static/data/abs/hoc_U-CC3_aug-cc-pVTZ.dat | 2 +- static/data/abs/hoc_U-CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/hpo_ADC(2)_aug-cc-pVTZ.dat | 2 +- static/data/abs/hpo_ADC(2.5)_aug-cc-pVTZ.dat | 2 +- static/data/abs/hpo_ADC(3)_aug-cc-pVTZ.dat | 2 +- static/data/abs/hpo_CC2_aug-cc-pVTZ.dat | 2 +- static/data/abs/hpo_CC3(FC)_6-31+G(d).dat | 2 +- static/data/abs/hpo_CC3(FC)_aug-cc-pV5Z.dat | 2 +- static/data/abs/hpo_CC3(FC)_aug-cc-pVDZ.dat | 2 +- static/data/abs/hpo_CC3(FC)_aug-cc-pVQZ.dat | 2 +- static/data/abs/hpo_CC3(FC)_aug-cc-pVTZ.dat | 2 +- static/data/abs/hpo_CC3(Full)_aug-cc-pCVQZ.dat | 2 +- static/data/abs/hpo_CC3(Full)_aug-cc-pVQZ.dat | 2 +- static/data/abs/hpo_CC3(SC)_aug-cc-pVQZ.dat | 2 +- static/data/abs/hpo_CCSDR(3)_aug-cc-pVTZ.dat | 2 +- static/data/abs/hpo_CCSDT-3_aug-cc-pVTZ.dat | 2 +- static/data/abs/hpo_CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/hpo_CIS(D)_aug-cc-pVTZ.dat | 2 +- static/data/abs/hpo_EOM-MP2_aug-cc-pVTZ.dat | 2 +- static/data/abs/hpo_SCS-CC2 [TM]_aug-cc-pVTZ.dat | 2 +- static/data/abs/hpo_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat | 2 +- static/data/abs/hpo_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat | 2 +- static/data/abs/hpo_SOS-CC2 [TM]_aug-cc-pVTZ.dat | 2 +- static/data/abs/hpo_STEOM-CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/hps_ADC(2)_aug-cc-pVTZ.dat | 2 +- static/data/abs/hps_ADC(2.5)_aug-cc-pVTZ.dat | 2 +- static/data/abs/hps_ADC(3)_aug-cc-pVTZ.dat | 2 +- static/data/abs/hps_CC2_aug-cc-pVTZ.dat | 2 +- static/data/abs/hps_CC3(FC)_6-31+G(d).dat | 2 +- static/data/abs/hps_CC3(FC)_aug-cc-pV5Z.dat | 2 +- static/data/abs/hps_CC3(FC)_aug-cc-pVDZ.dat | 2 +- static/data/abs/hps_CC3(FC)_aug-cc-pVQZ.dat | 2 +- static/data/abs/hps_CC3(FC)_aug-cc-pVTZ.dat | 2 +- static/data/abs/hps_CC3(Full)_aug-cc-pCVQZ.dat | 2 +- static/data/abs/hps_CC3(Full)_aug-cc-pVQZ.dat | 2 +- static/data/abs/hps_CC3(SC)_aug-cc-pVQZ.dat | 2 +- static/data/abs/hps_CCSDR(3)_aug-cc-pVTZ.dat | 2 +- static/data/abs/hps_CCSDT-3_aug-cc-pVTZ.dat | 2 +- static/data/abs/hps_CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/hps_CIS(D)_aug-cc-pVTZ.dat | 2 +- static/data/abs/hps_EOM-MP2_aug-cc-pVTZ.dat | 2 +- static/data/abs/hps_SCS-CC2 [TM]_aug-cc-pVTZ.dat | 2 +- static/data/abs/hps_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat | 2 +- static/data/abs/hps_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat | 2 +- static/data/abs/hps_SOS-CC2 [TM]_aug-cc-pVTZ.dat | 2 +- static/data/abs/hps_STEOM-CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/hsif_ADC(2)_aug-cc-pVTZ.dat | 2 +- static/data/abs/hsif_ADC(2.5)_aug-cc-pVTZ.dat | 2 +- static/data/abs/hsif_ADC(3)_aug-cc-pVTZ.dat | 2 +- static/data/abs/hsif_CC2_aug-cc-pVTZ.dat | 2 +- static/data/abs/hsif_CC3(FC)_6-31+G(d).dat | 2 +- static/data/abs/hsif_CC3(FC)_aug-cc-pV5Z.dat | 2 +- static/data/abs/hsif_CC3(FC)_aug-cc-pVDZ.dat | 2 +- static/data/abs/hsif_CC3(FC)_aug-cc-pVQZ.dat | 2 +- static/data/abs/hsif_CC3(FC)_aug-cc-pVTZ.dat | 2 +- static/data/abs/hsif_CC3(Full)_aug-cc-pCVQZ.dat | 2 +- static/data/abs/hsif_CC3(Full)_aug-cc-pVQZ.dat | 2 +- static/data/abs/hsif_CC3(SC)_aug-cc-pVQZ.dat | 2 +- static/data/abs/hsif_CCSDR(3)_aug-cc-pVTZ.dat | 2 +- static/data/abs/hsif_CCSDT-3_aug-cc-pVTZ.dat | 2 +- static/data/abs/hsif_CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/hsif_CIS(D)_aug-cc-pVTZ.dat | 2 +- static/data/abs/hsif_EOM-MP2_aug-cc-pVTZ.dat | 2 +- static/data/abs/hsif_SCS-CC2 [TM]_aug-cc-pVTZ.dat | 2 +- static/data/abs/hsif_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat | 2 +- static/data/abs/hsif_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat | 2 +- static/data/abs/hsif_SOS-CC2 [TM]_aug-cc-pVTZ.dat | 2 +- static/data/abs/hsif_STEOM-CCSD_aug-cc-pVTZ.dat | 2 +- .../data/abs/hydrogen_chloride_ADC(2)_aug-cc-pVTZ.dat | 2 +- .../data/abs/hydrogen_chloride_ADC(3)_aug-cc-pVTZ.dat | 2 +- static/data/abs/hydrogen_chloride_CC2_aug-cc-pVTZ.dat | 2 +- .../abs/hydrogen_chloride_CC3(FC)_aug-cc-pVDZ.dat | 2 +- .../abs/hydrogen_chloride_CC3(FC)_aug-cc-pVQZ.dat | 2 +- .../abs/hydrogen_chloride_CC3(FC)_aug-cc-pVTZ.dat | 2 +- .../abs/hydrogen_chloride_CC3(FC)_d-aug-cc-pVQZ.dat | 2 +- .../abs/hydrogen_chloride_CC3(FC)_d-aug-cc-pVTZ.dat | 2 +- .../abs/hydrogen_chloride_CC3(FC)_t-aug-cc-pVQZ.dat | 2 +- .../abs/hydrogen_chloride_CC3(Full)_aug-cc-pV5Z.dat | 2 +- .../abs/hydrogen_chloride_CC3(Full)_aug-cc-pVQZ.dat | 2 +- .../abs/hydrogen_chloride_CC3(Full)_d-aug-cc-pV5Z.dat | 2 +- .../abs/hydrogen_chloride_CC3(Full)_d-aug-cc-pVQZ.dat | 2 +- .../abs/hydrogen_chloride_CC3(Full)_t-aug-cc-pVQZ.dat | 2 +- static/data/abs/hydrogen_chloride_CC3_6-31+G(d).dat | 2 +- static/data/abs/hydrogen_chloride_CC3_aug-cc-pVDZ.dat | 2 +- static/data/abs/hydrogen_chloride_CC3_aug-cc-pVQZ.dat | 2 +- static/data/abs/hydrogen_chloride_CC3_aug-cc-pVTZ.dat | 2 +- .../abs/hydrogen_chloride_CCSDR(3)_aug-cc-pVTZ.dat | 2 +- .../abs/hydrogen_chloride_CCSDT-3_aug-cc-pVTZ.dat | 2 +- .../abs/hydrogen_chloride_CCSDTQP_aug-cc-pVDZ.dat | 2 +- .../data/abs/hydrogen_chloride_CCSDTQ_6-31+G(d).dat | 2 +- .../data/abs/hydrogen_chloride_CCSDTQ_aug-cc-pVDZ.dat | 2 +- .../data/abs/hydrogen_chloride_CCSDTQ_aug-cc-pVTZ.dat | 2 +- static/data/abs/hydrogen_chloride_CCSDT_6-31+G(d).dat | 2 +- .../data/abs/hydrogen_chloride_CCSDT_aug-cc-pVDZ.dat | 2 +- .../data/abs/hydrogen_chloride_CCSDT_aug-cc-pVQZ.dat | 2 +- .../data/abs/hydrogen_chloride_CCSDT_aug-cc-pVTZ.dat | 2 +- .../data/abs/hydrogen_chloride_CCSD_aug-cc-pVTZ.dat | 2 +- .../data/abs/hydrogen_chloride_CIS(D)_aug-cc-pVTZ.dat | 2 +- .../abs/hydrogen_chloride_STEOM-CCSD_aug-cc-pVTZ.dat | 2 +- .../data/abs/hydrogen_chloride_exFCI_aug-cc-pVDZ.dat | 2 +- .../data/abs/hydrogen_chloride_exFCI_aug-cc-pVQZ.dat | 2 +- .../data/abs/hydrogen_chloride_exFCI_aug-cc-pVTZ.dat | 2 +- .../data/abs/hydrogen_sulfide_ADC(2)_aug-cc-pVTZ.dat | 2 +- .../data/abs/hydrogen_sulfide_ADC(3)_aug-cc-pVTZ.dat | 2 +- static/data/abs/hydrogen_sulfide_CC2_aug-cc-pVTZ.dat | 2 +- .../data/abs/hydrogen_sulfide_CC3(FC)_aug-cc-pVDZ.dat | 2 +- .../data/abs/hydrogen_sulfide_CC3(FC)_aug-cc-pVQZ.dat | 2 +- .../data/abs/hydrogen_sulfide_CC3(FC)_aug-cc-pVTZ.dat | 2 +- .../abs/hydrogen_sulfide_CC3(FC)_d-aug-cc-pVQZ.dat | 2 +- .../abs/hydrogen_sulfide_CC3(FC)_d-aug-cc-pVTZ.dat | 2 +- .../abs/hydrogen_sulfide_CC3(FC)_t-aug-cc-pVQZ.dat | 2 +- .../abs/hydrogen_sulfide_CC3(Full)_aug-cc-pV5Z.dat | 2 +- .../abs/hydrogen_sulfide_CC3(Full)_aug-cc-pVQZ.dat | 2 +- .../abs/hydrogen_sulfide_CC3(Full)_d-aug-cc-pV5Z.dat | 2 +- .../abs/hydrogen_sulfide_CC3(Full)_d-aug-cc-pVQZ.dat | 2 +- .../abs/hydrogen_sulfide_CC3(Full)_t-aug-cc-pVQZ.dat | 2 +- static/data/abs/hydrogen_sulfide_CC3_6-31+G(d).dat | 2 +- .../abs/hydrogen_sulfide_CCSDR(3)_aug-cc-pVTZ.dat | 2 +- .../data/abs/hydrogen_sulfide_CCSDT-3_aug-cc-pVTZ.dat | 2 +- static/data/abs/hydrogen_sulfide_CCSDTQ_6-31+G(d).dat | 2 +- static/data/abs/hydrogen_sulfide_CCSDT_6-31+G(d).dat | 2 +- static/data/abs/hydrogen_sulfide_CCSD_aug-cc-pVTZ.dat | 2 +- .../data/abs/hydrogen_sulfide_CIS(D)_aug-cc-pVTZ.dat | 2 +- .../abs/hydrogen_sulfide_STEOM-CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/imidazole_ADC(2)_aug-cc-pVTZ.dat | 2 +- static/data/abs/imidazole_CC2_aug-cc-pVTZ.dat | 2 +- static/data/abs/imidazole_CC3(FC)_6-31+G(d).dat | 2 +- static/data/abs/imidazole_CC3(FC)_aug-cc-pVDZ.dat | 2 +- static/data/abs/imidazole_CC3(FC)_aug-cc-pVQZ.dat | 2 +- static/data/abs/imidazole_CC3(FC)_aug-cc-pVTZ.dat | 2 +- static/data/abs/imidazole_CCSDR(3)_aug-cc-pVTZ.dat | 2 +- static/data/abs/imidazole_CCSDT-3_aug-cc-pVTZ.dat | 2 +- static/data/abs/imidazole_CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/imidazole_CIS(D)_aug-cc-pVTZ.dat | 2 +- static/data/abs/imidazole_STEOM-CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/isobutene_ADC(2)_aug-cc-pVTZ.dat | 2 +- static/data/abs/isobutene_CC2_aug-cc-pVTZ.dat | 2 +- static/data/abs/isobutene_CC3(FC)_6-31+G(d).dat | 2 +- static/data/abs/isobutene_CC3(FC)_aug-cc-pVDZ.dat | 2 +- static/data/abs/isobutene_CC3(FC)_aug-cc-pVQZ.dat | 2 +- static/data/abs/isobutene_CC3(FC)_aug-cc-pVTZ.dat | 2 +- static/data/abs/isobutene_CC3(Full)_aug-cc-pVQZ.dat | 2 +- static/data/abs/isobutene_CCSDR(3)_aug-cc-pVTZ.dat | 2 +- static/data/abs/isobutene_CCSDT-3_aug-cc-pVTZ.dat | 2 +- static/data/abs/isobutene_CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/isobutene_CIS(D)_aug-cc-pVTZ.dat | 2 +- static/data/abs/isobutene_STEOM-CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/ketene_ADC(2)_aug-cc-pVTZ.dat | 2 +- static/data/abs/ketene_ADC(3)_aug-cc-pVTZ.dat | 2 +- static/data/abs/ketene_CC2_aug-cc-pVTZ.dat | 2 +- static/data/abs/ketene_CC3(FC)_aug-cc-pVDZ.dat | 2 +- static/data/abs/ketene_CC3(FC)_aug-cc-pVQZ.dat | 2 +- static/data/abs/ketene_CC3(FC)_aug-cc-pVTZ.dat | 2 +- static/data/abs/ketene_CC3(Full)_aug-cc-pVQZ.dat | 2 +- static/data/abs/ketene_CC3(Full)_d-aug-cc-pVQZ.dat | 2 +- static/data/abs/ketene_CC3_6-31+G(d).dat | 2 +- static/data/abs/ketene_CCSDR(3)_aug-cc-pVTZ.dat | 2 +- static/data/abs/ketene_CCSDT-3_aug-cc-pVTZ.dat | 2 +- static/data/abs/ketene_CCSDT_6-31+G(d).dat | 2 +- static/data/abs/ketene_CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/ketene_CIS(D)_aug-cc-pVTZ.dat | 2 +- static/data/abs/ketene_STEOM-CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/methanimine_ADC(2)_aug-cc-pVTZ.dat | 2 +- static/data/abs/methanimine_ADC(3)_aug-cc-pVTZ.dat | 2 +- static/data/abs/methanimine_CC2_aug-cc-pVTZ.dat | 2 +- static/data/abs/methanimine_CC3(FC)_aug-cc-pVDZ.dat | 2 +- static/data/abs/methanimine_CC3(FC)_aug-cc-pVQZ.dat | 2 +- static/data/abs/methanimine_CC3(FC)_aug-cc-pVTZ.dat | 2 +- static/data/abs/methanimine_CC3(FC)_d-aug-cc-pVQZ.dat | 2 +- static/data/abs/methanimine_CC3(Full)_aug-cc-pV5Z.dat | 2 +- static/data/abs/methanimine_CC3(Full)_aug-cc-pVQZ.dat | 2 +- .../data/abs/methanimine_CC3(Full)_d-aug-cc-pVQZ.dat | 2 +- static/data/abs/methanimine_CC3_6-31+G(d).dat | 2 +- static/data/abs/methanimine_CCSDR(3)_aug-cc-pVTZ.dat | 2 +- static/data/abs/methanimine_CCSDT-3_aug-cc-pVTZ.dat | 2 +- static/data/abs/methanimine_CCSDTQ_6-31+G(d).dat | 2 +- static/data/abs/methanimine_CCSDTQ_aug-cc-pVTZ.dat | 2 +- static/data/abs/methanimine_CCSDT_6-31+G(d).dat | 2 +- static/data/abs/methanimine_CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/methanimine_CIS(D)_aug-cc-pVTZ.dat | 2 +- .../data/abs/methanimine_STEOM-CCSD_aug-cc-pVTZ.dat | 2 +- .../abs/methylenecyclopropene_ADC(2)_aug-cc-pVTZ.dat | 2 +- .../abs/methylenecyclopropene_CC2_aug-cc-pVTZ.dat | 2 +- .../abs/methylenecyclopropene_CC3(FC)_6-31+G(d).dat | 2 +- .../abs/methylenecyclopropene_CC3(FC)_aug-cc-pV5Z.dat | 2 +- .../abs/methylenecyclopropene_CC3(FC)_aug-cc-pVDZ.dat | 2 +- .../abs/methylenecyclopropene_CC3(FC)_aug-cc-pVQZ.dat | 2 +- .../abs/methylenecyclopropene_CC3(FC)_aug-cc-pVTZ.dat | 2 +- .../methylenecyclopropene_CC3(FC)_d-aug-cc-pVQZ.dat | 2 +- .../methylenecyclopropene_CC3(Full)_aug-cc-pVQZ.dat | 2 +- .../methylenecyclopropene_CCSDR(3)_aug-cc-pVTZ.dat | 2 +- .../abs/methylenecyclopropene_CCSDT-3_aug-cc-pVTZ.dat | 2 +- .../abs/methylenecyclopropene_CCSD_aug-cc-pVTZ.dat | 2 +- .../abs/methylenecyclopropene_CIS(D)_aug-cc-pVTZ.dat | 2 +- .../methylenecyclopropene_STEOM-CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/nco_RO-CC3_aug-cc-pVTZ.dat | 2 +- static/data/abs/nco_RO-CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/nco_TBE(FC)_aug-cc-pVTZ.dat | 2 +- static/data/abs/nco_U-CC3_aug-cc-pVTZ.dat | 2 +- static/data/abs/nco_U-CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/nh2_RO-CC3_aug-cc-pVTZ.dat | 2 +- static/data/abs/nh2_RO-CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/nh2_TBE(FC)_aug-cc-pVTZ.dat | 2 +- static/data/abs/nh2_U-CC3_aug-cc-pVTZ.dat | 2 +- static/data/abs/nh2_U-CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/nitromethyl_RO-CC3_aug-cc-pVTZ.dat | 2 +- static/data/abs/nitromethyl_RO-CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/nitromethyl_TBE(FC)_aug-cc-pVTZ.dat | 2 +- static/data/abs/nitromethyl_U-CC3_aug-cc-pVTZ.dat | 2 +- static/data/abs/nitromethyl_U-CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/nitrosomethane_ADC(2)_aug-cc-pVTZ.dat | 2 +- static/data/abs/nitrosomethane_ADC(3)_aug-cc-pVTZ.dat | 2 +- static/data/abs/nitrosomethane_CC2_aug-cc-pVTZ.dat | 2 +- .../data/abs/nitrosomethane_CC3(FC)_aug-cc-pVDZ.dat | 2 +- .../data/abs/nitrosomethane_CC3(FC)_aug-cc-pVQZ.dat | 2 +- .../data/abs/nitrosomethane_CC3(FC)_aug-cc-pVTZ.dat | 2 +- .../data/abs/nitrosomethane_CC3(Full)_aug-cc-pVQZ.dat | 2 +- static/data/abs/nitrosomethane_CC3_6-31+G(d).dat | 2 +- .../data/abs/nitrosomethane_CCSDR(3)_aug-cc-pVTZ.dat | 2 +- .../data/abs/nitrosomethane_CCSDT-3_aug-cc-pVTZ.dat | 2 +- static/data/abs/nitrosomethane_CCSDT_6-31+G(d).dat | 2 +- static/data/abs/nitrosomethane_CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/nitrosomethane_CIS(D)_aug-cc-pVTZ.dat | 2 +- .../abs/nitrosomethane_STEOM-CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/no_RO-CC3_aug-cc-pVTZ.dat | 2 +- static/data/abs/no_RO-CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/no_TBE(FC)_aug-cc-pVTZ.dat | 2 +- static/data/abs/no_U-CC3_aug-cc-pVTZ.dat | 2 +- static/data/abs/no_U-CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/oh_RO-CC3_aug-cc-pVTZ.dat | 2 +- static/data/abs/oh_RO-CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/oh_TBE(FC)_aug-cc-pVTZ.dat | 2 +- static/data/abs/oh_U-CC3_aug-cc-pVTZ.dat | 2 +- static/data/abs/oh_U-CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/ph2_RO-CC3_aug-cc-pVTZ.dat | 2 +- static/data/abs/ph2_RO-CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/ph2_TBE(FC)_aug-cc-pVTZ.dat | 2 +- static/data/abs/ph2_U-CC3_aug-cc-pVTZ.dat | 2 +- static/data/abs/ph2_U-CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/propynal_ADC(2)_aug-cc-pVTZ.dat | 2 +- static/data/abs/propynal_CC2_aug-cc-pVTZ.dat | 2 +- static/data/abs/propynal_CC3(FC)_6-31+G(d).dat | 2 +- static/data/abs/propynal_CC3(FC)_aug-cc-pVDZ.dat | 2 +- static/data/abs/propynal_CC3(FC)_aug-cc-pVQZ.dat | 2 +- static/data/abs/propynal_CC3(FC)_aug-cc-pVTZ.dat | 2 +- static/data/abs/propynal_CC3(FC)_d-aug-cc-pVQZ.dat | 2 +- static/data/abs/propynal_CC3(Full)_aug-cc-pVQZ.dat | 2 +- static/data/abs/propynal_CCSDR(3)_aug-cc-pVTZ.dat | 2 +- static/data/abs/propynal_CCSDT-3_aug-cc-pVTZ.dat | 2 +- static/data/abs/propynal_CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/propynal_CIS(D)_aug-cc-pVTZ.dat | 2 +- static/data/abs/propynal_STEOM-CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/pyrazine_ADC(2)_aug-cc-pVTZ.dat | 2 +- static/data/abs/pyrazine_CC2_aug-cc-pVTZ.dat | 2 +- static/data/abs/pyrazine_CC3(FC)_6-31+G(d).dat | 2 +- static/data/abs/pyrazine_CC3(FC)_aug-cc-pVDZ.dat | 2 +- static/data/abs/pyrazine_CC3(FC)_aug-cc-pVQZ.dat | 2 +- static/data/abs/pyrazine_CC3(FC)_aug-cc-pVTZ.dat | 2 +- static/data/abs/pyrazine_CC3(Full)_aug-cc-pVQZ.dat | 2 +- static/data/abs/pyrazine_CCSDR(3)_aug-cc-pVTZ.dat | 2 +- static/data/abs/pyrazine_CCSDT-3_aug-cc-pVTZ.dat | 2 +- static/data/abs/pyrazine_CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/pyrazine_CIS(D)_aug-cc-pVTZ.dat | 2 +- static/data/abs/pyrazine_STEOM-CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/pyridazine_ADC(2)_aug-cc-pVTZ.dat | 2 +- static/data/abs/pyridazine_CC2_aug-cc-pVTZ.dat | 2 +- static/data/abs/pyridazine_CC3(FC)_6-31+G(d).dat | 2 +- static/data/abs/pyridazine_CC3(FC)_aug-cc-pVDZ.dat | 2 +- static/data/abs/pyridazine_CC3(FC)_aug-cc-pVQZ.dat | 2 +- static/data/abs/pyridazine_CC3(FC)_aug-cc-pVTZ.dat | 2 +- static/data/abs/pyridazine_CCSDR(3)_aug-cc-pVTZ.dat | 2 +- static/data/abs/pyridazine_CCSDT-3_aug-cc-pVTZ.dat | 2 +- static/data/abs/pyridazine_CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/pyridazine_CIS(D)_aug-cc-pVTZ.dat | 2 +- static/data/abs/pyridazine_STEOM-CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/pyridine_ADC(2)_aug-cc-pVTZ.dat | 2 +- static/data/abs/pyridine_CC2_aug-cc-pVTZ.dat | 2 +- static/data/abs/pyridine_CC3(FC)_6-31+G(d).dat | 2 +- static/data/abs/pyridine_CC3(FC)_aug-cc-pVDZ.dat | 2 +- static/data/abs/pyridine_CC3(FC)_aug-cc-pVQZ.dat | 2 +- static/data/abs/pyridine_CC3(FC)_aug-cc-pVTZ.dat | 2 +- static/data/abs/pyridine_CCSDR(3)_aug-cc-pVTZ.dat | 2 +- static/data/abs/pyridine_CCSDT-3_aug-cc-pVTZ.dat | 2 +- static/data/abs/pyridine_CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/pyridine_CIS(D)_aug-cc-pVTZ.dat | 2 +- static/data/abs/pyridine_STEOM-CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/pyrimidine_ADC(2)_aug-cc-pVTZ.dat | 2 +- static/data/abs/pyrimidine_CC2_aug-cc-pVTZ.dat | 2 +- static/data/abs/pyrimidine_CC3(FC)_6-31+G(d).dat | 2 +- static/data/abs/pyrimidine_CC3(FC)_aug-cc-pVDZ.dat | 2 +- static/data/abs/pyrimidine_CC3(FC)_aug-cc-pVQZ.dat | 2 +- static/data/abs/pyrimidine_CC3(FC)_aug-cc-pVTZ.dat | 2 +- static/data/abs/pyrimidine_CCSDR(3)_aug-cc-pVTZ.dat | 2 +- static/data/abs/pyrimidine_CCSDT-3_aug-cc-pVTZ.dat | 2 +- static/data/abs/pyrimidine_CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/pyrimidine_CIS(D)_aug-cc-pVTZ.dat | 2 +- static/data/abs/pyrimidine_STEOM-CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/pyrrole_ADC(2)_aug-cc-pVTZ.dat | 2 +- static/data/abs/pyrrole_CC2_aug-cc-pVTZ.dat | 2 +- static/data/abs/pyrrole_CC3(FC)_6-31+G(d).dat | 2 +- static/data/abs/pyrrole_CC3(FC)_aug-cc-pVDZ.dat | 2 +- static/data/abs/pyrrole_CC3(FC)_aug-cc-pVQZ.dat | 2 +- static/data/abs/pyrrole_CC3(FC)_aug-cc-pVTZ.dat | 2 +- static/data/abs/pyrrole_CC3(Full)_aug-cc-pVQZ.dat | 2 +- static/data/abs/pyrrole_CCSDR(3)_aug-cc-pVTZ.dat | 2 +- static/data/abs/pyrrole_CCSDT-3_aug-cc-pVTZ.dat | 2 +- static/data/abs/pyrrole_CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/pyrrole_CIS(D)_aug-cc-pVTZ.dat | 2 +- static/data/abs/pyrrole_STEOM-CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/sicl2_ADC(2)_aug-cc-pVTZ.dat | 2 +- static/data/abs/sicl2_ADC(2.5)_aug-cc-pVTZ.dat | 2 +- static/data/abs/sicl2_ADC(3)_aug-cc-pVTZ.dat | 2 +- static/data/abs/sicl2_CC2_aug-cc-pVTZ.dat | 2 +- static/data/abs/sicl2_CC3(FC)_6-31+G(d).dat | 2 +- static/data/abs/sicl2_CC3(FC)_aug-cc-pV5Z.dat | 2 +- static/data/abs/sicl2_CC3(FC)_aug-cc-pVDZ.dat | 2 +- static/data/abs/sicl2_CC3(FC)_aug-cc-pVQZ.dat | 2 +- static/data/abs/sicl2_CC3(FC)_aug-cc-pVTZ.dat | 2 +- static/data/abs/sicl2_CC3(Full)_aug-cc-pCVQZ.dat | 2 +- static/data/abs/sicl2_CC3(Full)_aug-cc-pVQZ.dat | 2 +- static/data/abs/sicl2_CC3(SC)_aug-cc-pVQZ.dat | 2 +- static/data/abs/sicl2_CCSDR(3)_aug-cc-pVTZ.dat | 2 +- static/data/abs/sicl2_CCSDT-3_aug-cc-pVTZ.dat | 2 +- static/data/abs/sicl2_CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/sicl2_CIS(D)_aug-cc-pVTZ.dat | 2 +- static/data/abs/sicl2_EOM-MP2_aug-cc-pVTZ.dat | 2 +- static/data/abs/sicl2_SCS-CC2 [TM]_aug-cc-pVTZ.dat | 2 +- static/data/abs/sicl2_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat | 2 +- static/data/abs/sicl2_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat | 2 +- static/data/abs/sicl2_SOS-CC2 [TM]_aug-cc-pVTZ.dat | 2 +- static/data/abs/sicl2_STEOM-CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/silylidene_ADC(2)_aug-cc-pVTZ.dat | 2 +- static/data/abs/silylidene_ADC(2.5)_aug-cc-pVTZ.dat | 2 +- static/data/abs/silylidene_ADC(3)_aug-cc-pVTZ.dat | 2 +- static/data/abs/silylidene_CC2_aug-cc-pVTZ.dat | 2 +- static/data/abs/silylidene_CC3(FC)_6-31+G(d).dat | 2 +- static/data/abs/silylidene_CC3(FC)_aug-cc-pV5Z.dat | 2 +- static/data/abs/silylidene_CC3(FC)_aug-cc-pVDZ.dat | 2 +- static/data/abs/silylidene_CC3(FC)_aug-cc-pVQZ.dat | 2 +- static/data/abs/silylidene_CC3(FC)_aug-cc-pVTZ.dat | 2 +- static/data/abs/silylidene_CC3(Full)_aug-cc-pCVQZ.dat | 2 +- static/data/abs/silylidene_CC3(Full)_aug-cc-pVQZ.dat | 2 +- static/data/abs/silylidene_CC3(SC)_aug-cc-pVQZ.dat | 2 +- static/data/abs/silylidene_CCSDR(3)_aug-cc-pVTZ.dat | 2 +- static/data/abs/silylidene_CCSDT-3_aug-cc-pVTZ.dat | 2 +- static/data/abs/silylidene_CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/silylidene_CIS(D)_aug-cc-pVTZ.dat | 2 +- static/data/abs/silylidene_EOM-MP2_aug-cc-pVTZ.dat | 2 +- .../data/abs/silylidene_SCS-CC2 [TM]_aug-cc-pVTZ.dat | 2 +- .../abs/silylidene_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat | 2 +- .../abs/silylidene_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat | 2 +- .../data/abs/silylidene_SOS-CC2 [TM]_aug-cc-pVTZ.dat | 2 +- static/data/abs/silylidene_STEOM-CCSD_aug-cc-pVTZ.dat | 2 +- .../data/abs/streptocyanine-c1_ADC(2)_aug-cc-pVTZ.dat | 2 +- .../data/abs/streptocyanine-c1_ADC(3)_aug-cc-pVTZ.dat | 2 +- static/data/abs/streptocyanine-c1_CC2_aug-cc-pVTZ.dat | 2 +- .../abs/streptocyanine-c1_CC3(FC)_aug-cc-pVDZ.dat | 2 +- .../abs/streptocyanine-c1_CC3(FC)_aug-cc-pVQZ.dat | 2 +- .../abs/streptocyanine-c1_CC3(FC)_aug-cc-pVTZ.dat | 2 +- .../abs/streptocyanine-c1_CC3(Full)_aug-cc-pVQZ.dat | 2 +- static/data/abs/streptocyanine-c1_CC3_6-31+G(d).dat | 2 +- static/data/abs/streptocyanine-c1_CC3_aug-cc-pVTZ.dat | 2 +- .../abs/streptocyanine-c1_CCSDR(3)_aug-cc-pVTZ.dat | 2 +- .../abs/streptocyanine-c1_CCSDT-3_aug-cc-pVTZ.dat | 2 +- static/data/abs/streptocyanine-c1_CCSDT_6-31+G(d).dat | 2 +- .../data/abs/streptocyanine-c1_CCSDT_aug-cc-pVTZ.dat | 2 +- .../data/abs/streptocyanine-c1_CCSD_aug-cc-pVTZ.dat | 2 +- .../data/abs/streptocyanine-c1_CIS(D)_aug-cc-pVTZ.dat | 2 +- .../abs/streptocyanine-c1_CIS(D∞)_aug-cc-pVTZ.dat | 2 +- .../abs/streptocyanine-c1_STEOM-CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/tetrazine_ADC(2)_aug-cc-pVTZ.dat | 2 +- static/data/abs/tetrazine_CC2_aug-cc-pVTZ.dat | 2 +- static/data/abs/tetrazine_CC3(FC)_6-31+G(d).dat | 2 +- static/data/abs/tetrazine_CC3(FC)_aug-cc-pVDZ.dat | 2 +- static/data/abs/tetrazine_CC3(FC)_aug-cc-pVQZ.dat | 2 +- static/data/abs/tetrazine_CC3(FC)_aug-cc-pVTZ.dat | 2 +- static/data/abs/tetrazine_CC3(Full)_aug-cc-pVQZ.dat | 2 +- static/data/abs/tetrazine_CCSDR(3)_aug-cc-pVTZ.dat | 2 +- static/data/abs/tetrazine_CCSDT-3_aug-cc-pVTZ.dat | 2 +- static/data/abs/tetrazine_CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/tetrazine_CIS(D)_aug-cc-pVTZ.dat | 2 +- static/data/abs/tetrazine_STEOM-CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/thioacetone_ADC(2)_aug-cc-pVTZ.dat | 2 +- static/data/abs/thioacetone_CC2_aug-cc-pVTZ.dat | 2 +- static/data/abs/thioacetone_CC3(FC)_6-31+G(d).dat | 2 +- static/data/abs/thioacetone_CC3(FC)_aug-cc-pVDZ.dat | 2 +- static/data/abs/thioacetone_CC3(FC)_aug-cc-pVQZ.dat | 2 +- static/data/abs/thioacetone_CC3(FC)_aug-cc-pVTZ.dat | 2 +- static/data/abs/thioacetone_CC3(Full)_aug-cc-pVQZ.dat | 2 +- static/data/abs/thioacetone_CC3_6-31+G(d).dat | 2 +- static/data/abs/thioacetone_CC3_aug-cc-pVDZ.dat | 2 +- static/data/abs/thioacetone_CC3_aug-cc-pVTZ.dat | 2 +- static/data/abs/thioacetone_CCSDR(3)_aug-cc-pVTZ.dat | 2 +- static/data/abs/thioacetone_CCSDT-3_aug-cc-pVTZ.dat | 2 +- static/data/abs/thioacetone_CCSDTQ_6-31+G(d).dat | 2 +- static/data/abs/thioacetone_CCSDT_6-31+G(d).dat | 2 +- static/data/abs/thioacetone_CCSDT_aug-cc-pVDZ.dat | 2 +- static/data/abs/thioacetone_CCSDT_aug-cc-pVTZ.dat | 2 +- static/data/abs/thioacetone_CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/thioacetone_CIS(D)_aug-cc-pVTZ.dat | 2 +- static/data/abs/thioacetone_FCI_6-31+G(d).dat | 2 +- static/data/abs/thioacetone_NEVPT2_aug-cc-pVTZ.dat | 2 +- .../data/abs/thioacetone_STEOM-CCSD_aug-cc-pVTZ.dat | 2 +- .../data/abs/thioformaldehyde_ADC(2)_aug-cc-pVTZ.dat | 2 +- .../data/abs/thioformaldehyde_ADC(3)_aug-cc-pVTZ.dat | 2 +- static/data/abs/thioformaldehyde_CC2_aug-cc-pVTZ.dat | 2 +- .../data/abs/thioformaldehyde_CC3(FC)_aug-cc-pVDZ.dat | 2 +- .../data/abs/thioformaldehyde_CC3(FC)_aug-cc-pVQZ.dat | 2 +- .../data/abs/thioformaldehyde_CC3(FC)_aug-cc-pVTZ.dat | 2 +- .../abs/thioformaldehyde_CC3(FC)_d-aug-cc-pVQZ.dat | 2 +- .../abs/thioformaldehyde_CC3(Full)_aug-cc-pV5Z.dat | 2 +- .../abs/thioformaldehyde_CC3(Full)_aug-cc-pVQZ.dat | 2 +- .../abs/thioformaldehyde_CC3(Full)_d-aug-cc-pVQZ.dat | 2 +- static/data/abs/thioformaldehyde_CC3_6-31+G(d).dat | 2 +- .../abs/thioformaldehyde_CCSDR(3)_aug-cc-pVTZ.dat | 2 +- .../data/abs/thioformaldehyde_CCSDT-3_aug-cc-pVTZ.dat | 2 +- static/data/abs/thioformaldehyde_CCSDTQ_6-31+G(d).dat | 2 +- .../data/abs/thioformaldehyde_CCSDTQ_aug-cc-pVTZ.dat | 2 +- static/data/abs/thioformaldehyde_CCSDT_6-31+G(d).dat | 2 +- static/data/abs/thioformaldehyde_CCSD_aug-cc-pVTZ.dat | 2 +- .../data/abs/thioformaldehyde_CIS(D)_aug-cc-pVTZ.dat | 2 +- .../abs/thioformaldehyde_STEOM-CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/thiophene_ADC(2)_aug-cc-pVTZ.dat | 2 +- static/data/abs/thiophene_CC2_aug-cc-pVTZ.dat | 2 +- static/data/abs/thiophene_CC3(FC)_6-31+G(d).dat | 2 +- static/data/abs/thiophene_CC3(FC)_aug-cc-pVDZ.dat | 2 +- static/data/abs/thiophene_CC3(FC)_aug-cc-pVQZ.dat | 2 +- static/data/abs/thiophene_CC3(FC)_aug-cc-pVTZ.dat | 2 +- static/data/abs/thiophene_CCSDR(3)_aug-cc-pVTZ.dat | 2 +- static/data/abs/thiophene_CCSDT-3_aug-cc-pVTZ.dat | 2 +- static/data/abs/thiophene_CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/thiophene_CIS(D)_aug-cc-pVTZ.dat | 2 +- static/data/abs/thiophene_STEOM-CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/thiopropynal_ADC(2)_aug-cc-pVTZ.dat | 2 +- static/data/abs/thiopropynal_CC2_aug-cc-pVTZ.dat | 2 +- static/data/abs/thiopropynal_CC3(FC)_6-31+G(d).dat | 2 +- static/data/abs/thiopropynal_CC3(FC)_aug-cc-pVDZ.dat | 2 +- static/data/abs/thiopropynal_CC3(FC)_aug-cc-pVQZ.dat | 2 +- static/data/abs/thiopropynal_CC3(FC)_aug-cc-pVTZ.dat | 2 +- .../data/abs/thiopropynal_CC3(Full)_aug-cc-pVQZ.dat | 2 +- static/data/abs/thiopropynal_CCSDR(3)_aug-cc-pVTZ.dat | 2 +- static/data/abs/thiopropynal_CCSDT-3_aug-cc-pVTZ.dat | 2 +- static/data/abs/thiopropynal_CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/thiopropynal_CIS(D)_aug-cc-pVTZ.dat | 2 +- .../data/abs/thiopropynal_STEOM-CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/triazine_ADC(2)_aug-cc-pVTZ.dat | 2 +- static/data/abs/triazine_CC2_aug-cc-pVTZ.dat | 2 +- static/data/abs/triazine_CC3(FC)_6-31+G(d).dat | 2 +- static/data/abs/triazine_CC3(FC)_aug-cc-pVDZ.dat | 2 +- static/data/abs/triazine_CC3(FC)_aug-cc-pVQZ.dat | 2 +- static/data/abs/triazine_CC3(FC)_aug-cc-pVTZ.dat | 2 +- static/data/abs/triazine_CCSDR(3)_aug-cc-pVTZ.dat | 2 +- static/data/abs/triazine_CCSDT-3_aug-cc-pVTZ.dat | 2 +- static/data/abs/triazine_CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/triazine_CIS(D)_aug-cc-pVTZ.dat | 2 +- static/data/abs/triazine_STEOM-CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/vinyl_RO-CC3_aug-cc-pVTZ.dat | 2 +- static/data/abs/vinyl_RO-CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/vinyl_TBE(FC)_aug-cc-pVTZ.dat | 2 +- static/data/abs/vinyl_U-CC3_aug-cc-pVTZ.dat | 2 +- static/data/abs/vinyl_U-CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/water_CC3(FC)_aug-cc-pVDZ.dat | 2 +- static/data/abs/water_CC3(FC)_aug-cc-pVQZ.dat | 2 +- static/data/abs/water_CC3(FC)_aug-cc-pVTZ.dat | 2 +- static/data/abs/water_CC3(FC)_d-aug-cc-pVQZ.dat | 2 +- static/data/abs/water_CC3(FC)_d-aug-cc-pVTZ.dat | 2 +- static/data/abs/water_CC3(FC)_t-aug-cc-pVQZ.dat | 2 +- static/data/abs/water_CC3(Full)_aug-cc-pV5Z.dat | 2 +- static/data/abs/water_CC3(Full)_aug-cc-pVQZ.dat | 2 +- static/data/abs/water_CC3(Full)_d-aug-cc-pV5Z.dat | 2 +- static/data/abs/water_CC3(Full)_d-aug-cc-pVQZ.dat | 2 +- static/data/abs/water_CC3(Full)_t-aug-cc-pVQZ.dat | 2 +- static/data/abs/water_CC3_6-31+G(d).dat | 2 +- static/data/abs/water_CCSDTQ_6-31+G(d).dat | 2 +- static/data/abs/water_CCSDT_6-31+G(d).dat | 2 +- static/data/fluo/acetylene_ADC(2)_aug-cc-pVTZ.dat | 2 +- static/data/fluo/acetylene_ADC(3)_aug-cc-pVTZ.dat | 2 +- static/data/fluo/acetylene_CC2_aug-cc-pVTZ.dat | 2 +- static/data/fluo/acetylene_CC3(FC)_aug-cc-pVDZ.dat | 2 +- static/data/fluo/acetylene_CC3(FC)_aug-cc-pVQZ.dat | 2 +- static/data/fluo/acetylene_CC3(FC)_aug-cc-pVTZ.dat | 2 +- static/data/fluo/acetylene_CC3(FC)_d-aug-cc-pVQZ.dat | 2 +- static/data/fluo/acetylene_CC3(Full)_aug-cc-pV5Z.dat | 2 +- static/data/fluo/acetylene_CC3(Full)_aug-cc-pVQZ.dat | 2 +- .../data/fluo/acetylene_CC3(Full)_d-aug-cc-pV5Z.dat | 2 +- .../data/fluo/acetylene_CC3(Full)_d-aug-cc-pVQZ.dat | 2 +- static/data/fluo/acetylene_CC3_6-31+G(d).dat | 2 +- static/data/fluo/acetylene_CCSDR(3)_aug-cc-pVTZ.dat | 2 +- static/data/fluo/acetylene_CCSDT-3_aug-cc-pVTZ.dat | 2 +- static/data/fluo/acetylene_CCSDTQ_6-31+G(d).dat | 2 +- static/data/fluo/acetylene_CCSDTQ_aug-cc-pVTZ.dat | 2 +- static/data/fluo/acetylene_CCSDT_6-31+G(d).dat | 2 +- static/data/fluo/acetylene_CCSD_aug-cc-pVTZ.dat | 2 +- static/data/fluo/acetylene_CIS(D)_aug-cc-pVTZ.dat | 2 +- static/data/fluo/acetylene_STEOM-CCSD_aug-cc-pVTZ.dat | 2 +- .../data/fluo/cyanoacetylene_ADC(2)_aug-cc-pVTZ.dat | 2 +- static/data/fluo/cyanoacetylene_CC2_aug-cc-pVTZ.dat | 2 +- static/data/fluo/cyanoacetylene_CC3(FC)_6-31+G(d).dat | 2 +- .../data/fluo/cyanoacetylene_CC3(FC)_aug-cc-pVDZ.dat | 2 +- .../data/fluo/cyanoacetylene_CC3(FC)_aug-cc-pVQZ.dat | 2 +- .../data/fluo/cyanoacetylene_CC3(FC)_aug-cc-pVTZ.dat | 2 +- .../fluo/cyanoacetylene_CC3(Full)_aug-cc-pVQZ.dat | 2 +- .../data/fluo/cyanoacetylene_CCSDR(3)_aug-cc-pVTZ.dat | 2 +- .../data/fluo/cyanoacetylene_CCSDT-3_aug-cc-pVTZ.dat | 2 +- static/data/fluo/cyanoacetylene_CCSD_aug-cc-pVTZ.dat | 2 +- .../data/fluo/cyanoacetylene_CIS(D)_aug-cc-pVTZ.dat | 2 +- .../fluo/cyanoacetylene_STEOM-CCSD_aug-cc-pVTZ.dat | 2 +- static/data/fluo/cyanogen_ADC(2)_aug-cc-pVTZ.dat | 2 +- static/data/fluo/cyanogen_CC2_aug-cc-pVTZ.dat | 2 +- static/data/fluo/cyanogen_CC3(FC)_6-31+G(d).dat | 2 +- static/data/fluo/cyanogen_CC3(FC)_aug-cc-pV5Z.dat | 2 +- static/data/fluo/cyanogen_CC3(FC)_aug-cc-pVDZ.dat | 2 +- static/data/fluo/cyanogen_CC3(FC)_aug-cc-pVQZ.dat | 2 +- static/data/fluo/cyanogen_CC3(FC)_aug-cc-pVTZ.dat | 2 +- static/data/fluo/cyanogen_CC3(FC)_d-aug-cc-pVQZ.dat | 2 +- static/data/fluo/cyanogen_CC3(Full)_aug-cc-pVQZ.dat | 2 +- static/data/fluo/cyanogen_CC3(Full)_d-aug-cc-pVQZ.dat | 2 +- static/data/fluo/cyanogen_CCSDR(3)_aug-cc-pVTZ.dat | 2 +- static/data/fluo/cyanogen_CCSDT-3_aug-cc-pVTZ.dat | 2 +- static/data/fluo/cyanogen_CCSD_aug-cc-pVTZ.dat | 2 +- static/data/fluo/cyanogen_CIS(D)_aug-cc-pVTZ.dat | 2 +- static/data/fluo/cyanogen_STEOM-CCSD_aug-cc-pVTZ.dat | 2 +- static/data/fluo/diazomethane_ADC(2)_aug-cc-pVTZ.dat | 2 +- static/data/fluo/diazomethane_ADC(3)_aug-cc-pVTZ.dat | 2 +- static/data/fluo/diazomethane_CC2_aug-cc-pVTZ.dat | 2 +- static/data/fluo/diazomethane_CC3(FC)_aug-cc-pVDZ.dat | 2 +- static/data/fluo/diazomethane_CC3(FC)_aug-cc-pVQZ.dat | 2 +- static/data/fluo/diazomethane_CC3(FC)_aug-cc-pVTZ.dat | 2 +- .../data/fluo/diazomethane_CC3(Full)_aug-cc-pVQZ.dat | 2 +- .../fluo/diazomethane_CC3(Full)_d-aug-cc-pVQZ.dat | 2 +- static/data/fluo/diazomethane_CC3_6-31+G(d).dat | 2 +- .../data/fluo/diazomethane_CCSDR(3)_aug-cc-pVTZ.dat | 2 +- static/data/fluo/diazomethane_CCSDT-3_aug-cc-pVTZ.dat | 2 +- static/data/fluo/diazomethane_CCSDT_6-31+G(d).dat | 2 +- static/data/fluo/diazomethane_CCSD_aug-cc-pVTZ.dat | 2 +- static/data/fluo/diazomethane_CIS(D)_aug-cc-pVTZ.dat | 2 +- .../data/fluo/diazomethane_STEOM-CCSD_aug-cc-pVTZ.dat | 2 +- static/data/fluo/formaldehyde_ADC(2)_aug-cc-pVTZ.dat | 2 +- static/data/fluo/formaldehyde_ADC(3)_aug-cc-pVTZ.dat | 2 +- static/data/fluo/formaldehyde_CC2_aug-cc-pVTZ.dat | 2 +- static/data/fluo/formaldehyde_CC3(FC)_aug-cc-pVDZ.dat | 2 +- static/data/fluo/formaldehyde_CC3(FC)_aug-cc-pVQZ.dat | 2 +- static/data/fluo/formaldehyde_CC3(FC)_aug-cc-pVTZ.dat | 2 +- .../data/fluo/formaldehyde_CC3(FC)_d-aug-cc-pVQZ.dat | 2 +- .../data/fluo/formaldehyde_CC3(Full)_aug-cc-pV5Z.dat | 2 +- .../data/fluo/formaldehyde_CC3(Full)_aug-cc-pVQZ.dat | 2 +- .../fluo/formaldehyde_CC3(Full)_d-aug-cc-pV5Z.dat | 2 +- .../fluo/formaldehyde_CC3(Full)_d-aug-cc-pVQZ.dat | 2 +- static/data/fluo/formaldehyde_CC3_6-31+G(d).dat | 2 +- .../data/fluo/formaldehyde_CCSDR(3)_aug-cc-pVTZ.dat | 2 +- static/data/fluo/formaldehyde_CCSDT-3_aug-cc-pVTZ.dat | 2 +- static/data/fluo/formaldehyde_CCSDTQ_6-31+G(d).dat | 2 +- static/data/fluo/formaldehyde_CCSDTQ_aug-cc-pVTZ.dat | 2 +- static/data/fluo/formaldehyde_CCSDT_6-31+G(d).dat | 2 +- static/data/fluo/formaldehyde_CCSD_aug-cc-pVTZ.dat | 2 +- static/data/fluo/formaldehyde_CIS(D)_aug-cc-pVTZ.dat | 2 +- static/data/fluo/formaldehyde_CIS(D∞)_aug-cc-pVTZ.dat | 2 +- .../data/fluo/formaldehyde_STEOM-CCSD_aug-cc-pVTZ.dat | 2 +- static/data/fluo/ketene_ADC(2)_aug-cc-pVTZ.dat | 2 +- static/data/fluo/ketene_ADC(3)_aug-cc-pVTZ.dat | 2 +- static/data/fluo/ketene_CC2_aug-cc-pVTZ.dat | 2 +- static/data/fluo/ketene_CC3(FC)_aug-cc-pVDZ.dat | 2 +- static/data/fluo/ketene_CC3(FC)_aug-cc-pVQZ.dat | 2 +- static/data/fluo/ketene_CC3(FC)_aug-cc-pVTZ.dat | 2 +- static/data/fluo/ketene_CC3(Full)_aug-cc-pVQZ.dat | 2 +- static/data/fluo/ketene_CC3(Full)_d-aug-cc-pVQZ.dat | 2 +- static/data/fluo/ketene_CC3_6-31+G(d).dat | 2 +- static/data/fluo/ketene_CCSDR(3)_aug-cc-pVTZ.dat | 2 +- static/data/fluo/ketene_CCSDT-3_aug-cc-pVTZ.dat | 2 +- static/data/fluo/ketene_CCSDT_6-31+G(d).dat | 2 +- static/data/fluo/ketene_CCSD_aug-cc-pVTZ.dat | 2 +- static/data/fluo/ketene_CIS(D)_aug-cc-pVTZ.dat | 2 +- static/data/fluo/ketene_CIS(D∞)_aug-cc-pVTZ.dat | 2 +- static/data/fluo/ketene_STEOM-CCSD_aug-cc-pVTZ.dat | 2 +- .../data/fluo/nitrosomethane_ADC(2)_aug-cc-pVTZ.dat | 2 +- .../data/fluo/nitrosomethane_ADC(3)_aug-cc-pVTZ.dat | 2 +- static/data/fluo/nitrosomethane_CC2_aug-cc-pVTZ.dat | 2 +- .../data/fluo/nitrosomethane_CC3(FC)_aug-cc-pVDZ.dat | 2 +- .../data/fluo/nitrosomethane_CC3(FC)_aug-cc-pVQZ.dat | 2 +- .../data/fluo/nitrosomethane_CC3(FC)_aug-cc-pVTZ.dat | 2 +- .../fluo/nitrosomethane_CC3(Full)_aug-cc-pVQZ.dat | 2 +- static/data/fluo/nitrosomethane_CC3_6-31+G(d).dat | 2 +- .../data/fluo/nitrosomethane_CCSDR(3)_aug-cc-pVTZ.dat | 2 +- .../data/fluo/nitrosomethane_CCSDT-3_aug-cc-pVTZ.dat | 2 +- static/data/fluo/nitrosomethane_CCSDT_6-31+G(d).dat | 2 +- static/data/fluo/nitrosomethane_CCSD_aug-cc-pVTZ.dat | 2 +- .../data/fluo/nitrosomethane_CIS(D)_aug-cc-pVTZ.dat | 2 +- .../fluo/nitrosomethane_STEOM-CCSD_aug-cc-pVTZ.dat | 2 +- .../data/fluo/thioformaldehyde_ADC(2)_aug-cc-pVTZ.dat | 2 +- .../data/fluo/thioformaldehyde_ADC(3)_aug-cc-pVTZ.dat | 2 +- static/data/fluo/thioformaldehyde_CC2_aug-cc-pVTZ.dat | 2 +- .../fluo/thioformaldehyde_CC3(FC)_aug-cc-pVDZ.dat | 2 +- .../fluo/thioformaldehyde_CC3(FC)_aug-cc-pVQZ.dat | 2 +- .../fluo/thioformaldehyde_CC3(FC)_aug-cc-pVTZ.dat | 2 +- .../fluo/thioformaldehyde_CC3(FC)_d-aug-cc-pVQZ.dat | 2 +- .../fluo/thioformaldehyde_CC3(Full)_aug-cc-pV5Z.dat | 2 +- .../fluo/thioformaldehyde_CC3(Full)_aug-cc-pVQZ.dat | 2 +- .../fluo/thioformaldehyde_CC3(Full)_d-aug-cc-pVQZ.dat | 2 +- static/data/fluo/thioformaldehyde_CC3_6-31+G(d).dat | 2 +- .../fluo/thioformaldehyde_CCSDR(3)_aug-cc-pVTZ.dat | 2 +- .../fluo/thioformaldehyde_CCSDT-3_aug-cc-pVTZ.dat | 2 +- .../data/fluo/thioformaldehyde_CCSDTQ_6-31+G(d).dat | 2 +- .../data/fluo/thioformaldehyde_CCSDTQ_aug-cc-pVTZ.dat | 2 +- static/data/fluo/thioformaldehyde_CCSDT_6-31+G(d).dat | 2 +- .../data/fluo/thioformaldehyde_CCSD_aug-cc-pVTZ.dat | 2 +- .../data/fluo/thioformaldehyde_CIS(D)_aug-cc-pVTZ.dat | 2 +- .../fluo/thioformaldehyde_STEOM-CCSD_aug-cc-pVTZ.dat | 2 +- static/js/data.js | 11 ++--------- 1230 files changed, 1232 insertions(+), 1239 deletions(-) diff --git a/docs/datafileBuilder.md b/docs/datafileBuilder.md index f54a821c..6dd96650 100644 --- a/docs/datafileBuilder.md +++ b/docs/datafileBuilder.md @@ -245,7 +245,7 @@ When the debug flag is used instead of `data/` the root of output directory is ` # code : codename,[version] # method : method,[basis] # geom : method,[basis] -# DOI : DOI,[isSupporting] +# DOI : DOI # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## @@ -255,6 +255,6 @@ When the debug flag is used instead of `data/` the root of output directory is ` When each value are number spin value are integer symmetry and excitation type are standard LaTeX -isSupporting and isUnsafe are boolean corrresponded to `JavaScript` boolean values `true` or `false` +isUnsafe is boolean corrresponded to `JavaScript` boolean values `true` or `false` diff --git a/static/data/abs/acetaldehyde_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/acetaldehyde_ADC(2)_aug-cc-pVTZ.dat index aaccf78d..d4fc32ee 100644 --- a/static/data/abs/acetaldehyde_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/acetaldehyde_ADC(2)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : MRCC # method : ADC(2),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/acetaldehyde_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/acetaldehyde_ADC(3)_aug-cc-pVTZ.dat index b80978ce..86c3070e 100644 --- a/static/data/abs/acetaldehyde_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/acetaldehyde_ADC(3)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : MRCC # method : ADC(3),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/acetaldehyde_CC2_aug-cc-pVTZ.dat b/static/data/abs/acetaldehyde_CC2_aug-cc-pVTZ.dat index 7f8907c2..5618d866 100644 --- a/static/data/abs/acetaldehyde_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/acetaldehyde_CC2_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : MRCC # method : CC2,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/acetaldehyde_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/acetaldehyde_CC3(FC)_aug-cc-pVDZ.dat index 6c0811db..b95b0724 100644 --- a/static/data/abs/acetaldehyde_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/acetaldehyde_CC3(FC)_aug-cc-pVDZ.dat @@ -3,7 +3,7 @@ # code : Dalton # method : CC3(FC),aug-cc-pVDZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/acetaldehyde_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/acetaldehyde_CC3(FC)_aug-cc-pVQZ.dat index f8cdc56d..aa4abf0a 100644 --- a/static/data/abs/acetaldehyde_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/acetaldehyde_CC3(FC)_aug-cc-pVQZ.dat @@ -3,7 +3,7 @@ # code : Dalton # method : CC3(FC),aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/acetaldehyde_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/acetaldehyde_CC3(FC)_aug-cc-pVTZ.dat index ee65cf99..e26e4b7a 100644 --- a/static/data/abs/acetaldehyde_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/acetaldehyde_CC3(FC)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : Dalton # method : CC3(FC),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/acetaldehyde_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/acetaldehyde_CC3(Full)_aug-cc-pVQZ.dat index c28dd76c..ae13e7e5 100644 --- a/static/data/abs/acetaldehyde_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/acetaldehyde_CC3(Full)_aug-cc-pVQZ.dat @@ -3,7 +3,7 @@ # code : Dalton # method : CC3(Full),aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/acetaldehyde_CC3_6-31+G(d).dat b/static/data/abs/acetaldehyde_CC3_6-31+G(d).dat index 9142f117..dd4f3857 100644 --- a/static/data/abs/acetaldehyde_CC3_6-31+G(d).dat +++ b/static/data/abs/acetaldehyde_CC3_6-31+G(d).dat @@ -3,7 +3,7 @@ # code : # method : CC3,6-31+G(d) # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/acetaldehyde_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/acetaldehyde_CCSDR(3)_aug-cc-pVTZ.dat index fbc86e0e..c49ed1d9 100644 --- a/static/data/abs/acetaldehyde_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/acetaldehyde_CCSDR(3)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : MRCC # method : CCSDR(3),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/acetaldehyde_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/acetaldehyde_CCSDT-3_aug-cc-pVTZ.dat index 26e6c529..ba0a1bde 100644 --- a/static/data/abs/acetaldehyde_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/acetaldehyde_CCSDT-3_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : MRCC # method : CCSDT-3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/acetaldehyde_CCSDT_6-31+G(d).dat b/static/data/abs/acetaldehyde_CCSDT_6-31+G(d).dat index c0c1e89e..dddcc8ac 100644 --- a/static/data/abs/acetaldehyde_CCSDT_6-31+G(d).dat +++ b/static/data/abs/acetaldehyde_CCSDT_6-31+G(d).dat @@ -3,7 +3,7 @@ # code : # method : CCSDT,6-31+G(d) # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/acetaldehyde_CCSD_aug-cc-pVTZ.dat b/static/data/abs/acetaldehyde_CCSD_aug-cc-pVTZ.dat index 4d9a7f54..64c43286 100644 --- a/static/data/abs/acetaldehyde_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/acetaldehyde_CCSD_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : MRCC # method : CCSD,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/acetaldehyde_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/acetaldehyde_CIS(D)_aug-cc-pVTZ.dat index 404e9ca3..481c4f5a 100644 --- a/static/data/abs/acetaldehyde_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/acetaldehyde_CIS(D)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : MRCC # method : CIS(D),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/acetaldehyde_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/acetaldehyde_STEOM-CCSD_aug-cc-pVTZ.dat index 4583d915..79f00fe0 100644 --- a/static/data/abs/acetaldehyde_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/acetaldehyde_STEOM-CCSD_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : MRCC # method : STEOM-CCSD,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/acetone_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/acetone_ADC(2)_aug-cc-pVTZ.dat index 87b9ab6e..02356d04 100644 --- a/static/data/abs/acetone_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/acetone_ADC(2)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : Q-Chem # method : ADC(2),aug-cc-pVTZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/acetone_CC2_aug-cc-pVTZ.dat b/static/data/abs/acetone_CC2_aug-cc-pVTZ.dat index 27899847..b42e9af4 100644 --- a/static/data/abs/acetone_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/acetone_CC2_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : Dalton # method : CC2,aug-cc-pVTZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/acetone_CC3(FC)_6-31+G(d).dat b/static/data/abs/acetone_CC3(FC)_6-31+G(d).dat index 743f0454..b05bea3c 100644 --- a/static/data/abs/acetone_CC3(FC)_6-31+G(d).dat +++ b/static/data/abs/acetone_CC3(FC)_6-31+G(d).dat @@ -3,7 +3,7 @@ # code : CFOUR # method : CC3(FC),6-31+G(d) # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/acetone_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/acetone_CC3(FC)_aug-cc-pVDZ.dat index 81a5bd13..f8237e0d 100644 --- a/static/data/abs/acetone_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/acetone_CC3(FC)_aug-cc-pVDZ.dat @@ -3,7 +3,7 @@ # code : CFOUR # method : CC3(FC),aug-cc-pVDZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/acetone_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/acetone_CC3(FC)_aug-cc-pVQZ.dat index ada63759..0ccdd73e 100644 --- a/static/data/abs/acetone_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/acetone_CC3(FC)_aug-cc-pVQZ.dat @@ -3,7 +3,7 @@ # code : CFOUR # method : CC3(FC),aug-cc-pVQZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/acetone_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/acetone_CC3(FC)_aug-cc-pVTZ.dat index ab1aef4c..4db59408 100644 --- a/static/data/abs/acetone_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/acetone_CC3(FC)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : CFOUR # method : CC3(FC),aug-cc-pVTZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/acetone_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/acetone_CC3(Full)_aug-cc-pVQZ.dat index 71e481fe..76899390 100644 --- a/static/data/abs/acetone_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/acetone_CC3(Full)_aug-cc-pVQZ.dat @@ -3,7 +3,7 @@ # code : CFOUR # method : CC3(Full),aug-cc-pVQZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/acetone_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/acetone_CCSDR(3)_aug-cc-pVTZ.dat index c032c4a4..e36d6cc9 100644 --- a/static/data/abs/acetone_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/acetone_CCSDR(3)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : Dalton # method : CCSDR(3),aug-cc-pVTZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/acetone_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/acetone_CCSDT-3_aug-cc-pVTZ.dat index 63a8ed4c..09895131 100644 --- a/static/data/abs/acetone_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/acetone_CCSDT-3_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : CFOUR # method : CCSDT-3,aug-cc-pVTZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/acetone_CCSD_aug-cc-pVTZ.dat b/static/data/abs/acetone_CCSD_aug-cc-pVTZ.dat index a028bc65..2f8577ec 100644 --- a/static/data/abs/acetone_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/acetone_CCSD_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : Dalton # method : CCSD,aug-cc-pVTZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/acetone_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/acetone_CIS(D)_aug-cc-pVTZ.dat index b5b935db..0a8dec87 100644 --- a/static/data/abs/acetone_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/acetone_CIS(D)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : Gaussian # method : CIS(D),aug-cc-pVTZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/acetone_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/acetone_STEOM-CCSD_aug-cc-pVTZ.dat index 2285cbdd..07b3648e 100644 --- a/static/data/abs/acetone_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/acetone_STEOM-CCSD_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : ORCA # method : STEOM-CCSD,aug-cc-pVTZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/acetylene_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/acetylene_ADC(2)_aug-cc-pVTZ.dat index 857d0bc7..1d0132a3 100644 --- a/static/data/abs/acetylene_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/acetylene_ADC(2)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : MRCC # method : ADC(2),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/acetylene_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/acetylene_ADC(3)_aug-cc-pVTZ.dat index ad3778ed..9d706a66 100644 --- a/static/data/abs/acetylene_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/acetylene_ADC(3)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : MRCC # method : ADC(3),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/acetylene_CC2_aug-cc-pVTZ.dat b/static/data/abs/acetylene_CC2_aug-cc-pVTZ.dat index 8e0165b8..5c3c2825 100644 --- a/static/data/abs/acetylene_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/acetylene_CC2_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : MRCC # method : CC2,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/acetylene_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/acetylene_CC3(FC)_aug-cc-pVDZ.dat index dbc619b6..b1eeff85 100644 --- a/static/data/abs/acetylene_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/acetylene_CC3(FC)_aug-cc-pVDZ.dat @@ -3,7 +3,7 @@ # code : Dalton # method : CC3(FC),aug-cc-pVDZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/acetylene_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/acetylene_CC3(FC)_aug-cc-pVQZ.dat index 802bea40..3af826f1 100644 --- a/static/data/abs/acetylene_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/acetylene_CC3(FC)_aug-cc-pVQZ.dat @@ -3,7 +3,7 @@ # code : Dalton # method : CC3(FC),aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/acetylene_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/acetylene_CC3(FC)_aug-cc-pVTZ.dat index d6109e97..b0692fe7 100644 --- a/static/data/abs/acetylene_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/acetylene_CC3(FC)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : Dalton # method : CC3(FC),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/acetylene_CC3(FC)_d-aug-cc-pVQZ.dat b/static/data/abs/acetylene_CC3(FC)_d-aug-cc-pVQZ.dat index 21a6a07b..de59edef 100644 --- a/static/data/abs/acetylene_CC3(FC)_d-aug-cc-pVQZ.dat +++ b/static/data/abs/acetylene_CC3(FC)_d-aug-cc-pVQZ.dat @@ -3,7 +3,7 @@ # code : Dalton # method : CC3(FC),d-aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/acetylene_CC3(Full)_aug-cc-pV5Z.dat b/static/data/abs/acetylene_CC3(Full)_aug-cc-pV5Z.dat index 8dd37fcc..768034c5 100644 --- a/static/data/abs/acetylene_CC3(Full)_aug-cc-pV5Z.dat +++ b/static/data/abs/acetylene_CC3(Full)_aug-cc-pV5Z.dat @@ -3,7 +3,7 @@ # code : Dalton # method : CC3(Full),aug-cc-pV5Z # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/acetylene_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/acetylene_CC3(Full)_aug-cc-pVQZ.dat index 69f5778e..78a869e7 100644 --- a/static/data/abs/acetylene_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/acetylene_CC3(Full)_aug-cc-pVQZ.dat @@ -3,7 +3,7 @@ # code : Dalton # method : CC3(Full),aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/acetylene_CC3(Full)_d-aug-cc-pV5Z.dat b/static/data/abs/acetylene_CC3(Full)_d-aug-cc-pV5Z.dat index ff13822c..b4eef764 100644 --- a/static/data/abs/acetylene_CC3(Full)_d-aug-cc-pV5Z.dat +++ b/static/data/abs/acetylene_CC3(Full)_d-aug-cc-pV5Z.dat @@ -3,7 +3,7 @@ # code : Dalton # method : CC3(Full),d-aug-cc-pV5Z # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/acetylene_CC3(Full)_d-aug-cc-pVQZ.dat b/static/data/abs/acetylene_CC3(Full)_d-aug-cc-pVQZ.dat index 3ad99673..e09510da 100644 --- a/static/data/abs/acetylene_CC3(Full)_d-aug-cc-pVQZ.dat +++ b/static/data/abs/acetylene_CC3(Full)_d-aug-cc-pVQZ.dat @@ -3,7 +3,7 @@ # code : Dalton # method : CC3(Full),d-aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/acetylene_CC3_6-31+G(d).dat b/static/data/abs/acetylene_CC3_6-31+G(d).dat index 76954507..5b660328 100644 --- a/static/data/abs/acetylene_CC3_6-31+G(d).dat +++ b/static/data/abs/acetylene_CC3_6-31+G(d).dat @@ -3,7 +3,7 @@ # code : # method : CC3,6-31+G(d) # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/acetylene_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/acetylene_CCSDR(3)_aug-cc-pVTZ.dat index 5d3534ba..2a4e6671 100644 --- a/static/data/abs/acetylene_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/acetylene_CCSDR(3)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : MRCC # method : CCSDR(3),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/acetylene_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/acetylene_CCSDT-3_aug-cc-pVTZ.dat index 61be21b4..f2e2ea1e 100644 --- a/static/data/abs/acetylene_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/acetylene_CCSDT-3_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : MRCC # method : CCSDT-3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/acetylene_CCSDTQ_6-31+G(d).dat b/static/data/abs/acetylene_CCSDTQ_6-31+G(d).dat index b6ed9667..fe60c721 100644 --- a/static/data/abs/acetylene_CCSDTQ_6-31+G(d).dat +++ b/static/data/abs/acetylene_CCSDTQ_6-31+G(d).dat @@ -3,7 +3,7 @@ # code : # method : CCSDTQ,6-31+G(d) # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/acetylene_CCSDTQ_aug-cc-pVTZ.dat b/static/data/abs/acetylene_CCSDTQ_aug-cc-pVTZ.dat index 1cad83d4..8ee0126a 100644 --- a/static/data/abs/acetylene_CCSDTQ_aug-cc-pVTZ.dat +++ b/static/data/abs/acetylene_CCSDTQ_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : MRCC # method : CCSDTQ,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/acetylene_CCSDT_6-31+G(d).dat b/static/data/abs/acetylene_CCSDT_6-31+G(d).dat index 834ae4a7..72f58a3c 100644 --- a/static/data/abs/acetylene_CCSDT_6-31+G(d).dat +++ b/static/data/abs/acetylene_CCSDT_6-31+G(d).dat @@ -3,7 +3,7 @@ # code : # method : CCSDT,6-31+G(d) # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/acetylene_CCSD_aug-cc-pVTZ.dat b/static/data/abs/acetylene_CCSD_aug-cc-pVTZ.dat index 5b33841d..d419411b 100644 --- a/static/data/abs/acetylene_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/acetylene_CCSD_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : MRCC # method : CCSD,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/acetylene_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/acetylene_CIS(D)_aug-cc-pVTZ.dat index eba4e8d4..e2653164 100644 --- a/static/data/abs/acetylene_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/acetylene_CIS(D)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : MRCC # method : CIS(D),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/acetylene_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/acetylene_STEOM-CCSD_aug-cc-pVTZ.dat index 3702a4d0..2f1eb651 100644 --- a/static/data/abs/acetylene_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/acetylene_STEOM-CCSD_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : MRCC # method : STEOM-CCSD,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/acrolein_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/acrolein_ADC(2)_aug-cc-pVTZ.dat index e9d7c0b9..89551c34 100644 --- a/static/data/abs/acrolein_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/acrolein_ADC(2)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : Q-Chem # method : ADC(2),aug-cc-pVTZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/acrolein_CC2_aug-cc-pVTZ.dat b/static/data/abs/acrolein_CC2_aug-cc-pVTZ.dat index 72c1917c..cddb4962 100644 --- a/static/data/abs/acrolein_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/acrolein_CC2_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : Dalton # method : CC2,aug-cc-pVTZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/acrolein_CC3(FC)_6-31+G(d).dat b/static/data/abs/acrolein_CC3(FC)_6-31+G(d).dat index 6a21aa9a..a18086d7 100644 --- a/static/data/abs/acrolein_CC3(FC)_6-31+G(d).dat +++ b/static/data/abs/acrolein_CC3(FC)_6-31+G(d).dat @@ -3,7 +3,7 @@ # code : CFOUR # method : CC3(FC),6-31+G(d) # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/acrolein_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/acrolein_CC3(FC)_aug-cc-pVDZ.dat index eaeb2750..a88c7b13 100644 --- a/static/data/abs/acrolein_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/acrolein_CC3(FC)_aug-cc-pVDZ.dat @@ -3,7 +3,7 @@ # code : CFOUR # method : CC3(FC),aug-cc-pVDZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/acrolein_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/acrolein_CC3(FC)_aug-cc-pVQZ.dat index 1a72a812..d90313b2 100644 --- a/static/data/abs/acrolein_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/acrolein_CC3(FC)_aug-cc-pVQZ.dat @@ -3,7 +3,7 @@ # code : CFOUR # method : CC3(FC),aug-cc-pVQZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/acrolein_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/acrolein_CC3(FC)_aug-cc-pVTZ.dat index 782193bc..3a9a9cf1 100644 --- a/static/data/abs/acrolein_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/acrolein_CC3(FC)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : CFOUR # method : CC3(FC),aug-cc-pVTZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/acrolein_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/acrolein_CC3(Full)_aug-cc-pVQZ.dat index fb2235b5..2b95bc4b 100644 --- a/static/data/abs/acrolein_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/acrolein_CC3(Full)_aug-cc-pVQZ.dat @@ -3,7 +3,7 @@ # code : CFOUR # method : CC3(Full),aug-cc-pVQZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/acrolein_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/acrolein_CCSDR(3)_aug-cc-pVTZ.dat index 9b3b7a0a..4e2223e0 100644 --- a/static/data/abs/acrolein_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/acrolein_CCSDR(3)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : Dalton # method : CCSDR(3),aug-cc-pVTZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/acrolein_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/acrolein_CCSDT-3_aug-cc-pVTZ.dat index 44a47d80..c3dec994 100644 --- a/static/data/abs/acrolein_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/acrolein_CCSDT-3_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : CFOUR # method : CCSDT-3,aug-cc-pVTZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/acrolein_CCSD_aug-cc-pVTZ.dat b/static/data/abs/acrolein_CCSD_aug-cc-pVTZ.dat index 9ef17b9b..9ac49897 100644 --- a/static/data/abs/acrolein_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/acrolein_CCSD_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : Dalton # method : CCSD,aug-cc-pVTZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/acrolein_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/acrolein_CIS(D)_aug-cc-pVTZ.dat index f264357d..74bec197 100644 --- a/static/data/abs/acrolein_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/acrolein_CIS(D)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : Gaussian # method : CIS(D),aug-cc-pVTZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/acrolein_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/acrolein_STEOM-CCSD_aug-cc-pVTZ.dat index be5080bc..f24fa434 100644 --- a/static/data/abs/acrolein_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/acrolein_STEOM-CCSD_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : ORCA # method : STEOM-CCSD,aug-cc-pVTZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/allyl_RO-CC3_aug-cc-pVTZ.dat b/static/data/abs/allyl_RO-CC3_aug-cc-pVTZ.dat index 01c9fd8d..15838820 100644 --- a/static/data/abs/allyl_RO-CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/allyl_RO-CC3_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : RO-CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/allyl_RO-CCSD_aug-cc-pVTZ.dat b/static/data/abs/allyl_RO-CCSD_aug-cc-pVTZ.dat index 6a85b893..5a026108 100644 --- a/static/data/abs/allyl_RO-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/allyl_RO-CCSD_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : RO-CCSD,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/allyl_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/allyl_TBE(FC)_aug-cc-pVTZ.dat index eab45f31..897bcd10 100644 --- a/static/data/abs/allyl_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/allyl_TBE(FC)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : TBE(FC),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/allyl_U-CC3_aug-cc-pVTZ.dat b/static/data/abs/allyl_U-CC3_aug-cc-pVTZ.dat index 4779bfc5..e0bac918 100644 --- a/static/data/abs/allyl_U-CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/allyl_U-CC3_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : U-CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/allyl_U-CCSD_aug-cc-pVTZ.dat b/static/data/abs/allyl_U-CCSD_aug-cc-pVTZ.dat index 24f22956..f86b2f60 100644 --- a/static/data/abs/allyl_U-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/allyl_U-CCSD_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : U-CCSD,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/ammonia_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/ammonia_ADC(2)_aug-cc-pVTZ.dat index ea99c34e..6961caab 100644 --- a/static/data/abs/ammonia_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/ammonia_ADC(2)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : MRCC # method : ADC(2),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/ammonia_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/ammonia_ADC(3)_aug-cc-pVTZ.dat index c6be90e4..23bbc5da 100644 --- a/static/data/abs/ammonia_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/ammonia_ADC(3)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : MRCC # method : ADC(3),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/ammonia_CC2_aug-cc-pVTZ.dat b/static/data/abs/ammonia_CC2_aug-cc-pVTZ.dat index 5a5d0102..4cd01d7f 100644 --- a/static/data/abs/ammonia_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/ammonia_CC2_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : MRCC # method : CC2,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/ammonia_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/ammonia_CC3(FC)_aug-cc-pVDZ.dat index 734d9604..620270ce 100644 --- a/static/data/abs/ammonia_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/ammonia_CC3(FC)_aug-cc-pVDZ.dat @@ -3,7 +3,7 @@ # code : Dalton # method : CC3(FC),aug-cc-pVDZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/ammonia_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/ammonia_CC3(FC)_aug-cc-pVQZ.dat index c7635ab5..82f079bf 100644 --- a/static/data/abs/ammonia_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/ammonia_CC3(FC)_aug-cc-pVQZ.dat @@ -3,7 +3,7 @@ # code : Dalton # method : CC3(FC),aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/ammonia_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/ammonia_CC3(FC)_aug-cc-pVTZ.dat index 1070b361..8d392a85 100644 --- a/static/data/abs/ammonia_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/ammonia_CC3(FC)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : Dalton # method : CC3(FC),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/ammonia_CC3(FC)_d-aug-cc-pVQZ.dat b/static/data/abs/ammonia_CC3(FC)_d-aug-cc-pVQZ.dat index 4b7d6185..ea7d0b6b 100644 --- a/static/data/abs/ammonia_CC3(FC)_d-aug-cc-pVQZ.dat +++ b/static/data/abs/ammonia_CC3(FC)_d-aug-cc-pVQZ.dat @@ -3,7 +3,7 @@ # code : Dalton # method : CC3(FC),d-aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/ammonia_CC3(FC)_d-aug-cc-pVTZ.dat b/static/data/abs/ammonia_CC3(FC)_d-aug-cc-pVTZ.dat index 8756839f..a93813d8 100644 --- a/static/data/abs/ammonia_CC3(FC)_d-aug-cc-pVTZ.dat +++ b/static/data/abs/ammonia_CC3(FC)_d-aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : Dalton # method : CC3(FC),d-aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/ammonia_CC3(FC)_t-aug-cc-pVQZ.dat b/static/data/abs/ammonia_CC3(FC)_t-aug-cc-pVQZ.dat index 5cac0d4e..065a18e8 100644 --- a/static/data/abs/ammonia_CC3(FC)_t-aug-cc-pVQZ.dat +++ b/static/data/abs/ammonia_CC3(FC)_t-aug-cc-pVQZ.dat @@ -3,7 +3,7 @@ # code : Dalton # method : CC3(FC),t-aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/ammonia_CC3(Full)_aug-cc-pV5Z.dat b/static/data/abs/ammonia_CC3(Full)_aug-cc-pV5Z.dat index cdbc2ad8..9acd3639 100644 --- a/static/data/abs/ammonia_CC3(Full)_aug-cc-pV5Z.dat +++ b/static/data/abs/ammonia_CC3(Full)_aug-cc-pV5Z.dat @@ -3,7 +3,7 @@ # code : Dalton # method : CC3(Full),aug-cc-pV5Z # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/ammonia_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/ammonia_CC3(Full)_aug-cc-pVQZ.dat index 7b0e59e7..66174a04 100644 --- a/static/data/abs/ammonia_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/ammonia_CC3(Full)_aug-cc-pVQZ.dat @@ -3,7 +3,7 @@ # code : Dalton # method : CC3(Full),aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/ammonia_CC3(Full)_d-aug-cc-pV5Z.dat b/static/data/abs/ammonia_CC3(Full)_d-aug-cc-pV5Z.dat index 8dd41c41..0455de85 100644 --- a/static/data/abs/ammonia_CC3(Full)_d-aug-cc-pV5Z.dat +++ b/static/data/abs/ammonia_CC3(Full)_d-aug-cc-pV5Z.dat @@ -3,7 +3,7 @@ # code : Dalton # method : CC3(Full),d-aug-cc-pV5Z # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/ammonia_CC3(Full)_d-aug-cc-pVQZ.dat b/static/data/abs/ammonia_CC3(Full)_d-aug-cc-pVQZ.dat index 30527dda..2bae31fa 100644 --- a/static/data/abs/ammonia_CC3(Full)_d-aug-cc-pVQZ.dat +++ b/static/data/abs/ammonia_CC3(Full)_d-aug-cc-pVQZ.dat @@ -3,7 +3,7 @@ # code : Dalton # method : CC3(Full),d-aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/ammonia_CC3(Full)_t-aug-cc-pVQZ.dat b/static/data/abs/ammonia_CC3(Full)_t-aug-cc-pVQZ.dat index c741dd56..85d715d0 100644 --- a/static/data/abs/ammonia_CC3(Full)_t-aug-cc-pVQZ.dat +++ b/static/data/abs/ammonia_CC3(Full)_t-aug-cc-pVQZ.dat @@ -3,7 +3,7 @@ # code : Dalton # method : CC3(Full),t-aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/ammonia_CC3_6-31+G(d).dat b/static/data/abs/ammonia_CC3_6-31+G(d).dat index 11bf7ed5..2584b914 100644 --- a/static/data/abs/ammonia_CC3_6-31+G(d).dat +++ b/static/data/abs/ammonia_CC3_6-31+G(d).dat @@ -3,7 +3,7 @@ # code : # method : CC3,6-31+G(d) # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/ammonia_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/ammonia_CCSDR(3)_aug-cc-pVTZ.dat index 7a8ca64d..9156e20c 100644 --- a/static/data/abs/ammonia_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/ammonia_CCSDR(3)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : MRCC # method : CCSDR(3),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/ammonia_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/ammonia_CCSDT-3_aug-cc-pVTZ.dat index d0a5a891..95415479 100644 --- a/static/data/abs/ammonia_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/ammonia_CCSDT-3_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : MRCC # method : CCSDT-3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/ammonia_CCSDTQ_6-31+G(d).dat b/static/data/abs/ammonia_CCSDTQ_6-31+G(d).dat index be057b44..5cf898f0 100644 --- a/static/data/abs/ammonia_CCSDTQ_6-31+G(d).dat +++ b/static/data/abs/ammonia_CCSDTQ_6-31+G(d).dat @@ -3,7 +3,7 @@ # code : # method : CCSDTQ,6-31+G(d) # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/ammonia_CCSDT_6-31+G(d).dat b/static/data/abs/ammonia_CCSDT_6-31+G(d).dat index 27faacf1..e009cf80 100644 --- a/static/data/abs/ammonia_CCSDT_6-31+G(d).dat +++ b/static/data/abs/ammonia_CCSDT_6-31+G(d).dat @@ -3,7 +3,7 @@ # code : # method : CCSDT,6-31+G(d) # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/ammonia_CCSD_aug-cc-pVTZ.dat b/static/data/abs/ammonia_CCSD_aug-cc-pVTZ.dat index 35209bfa..33d5f888 100644 --- a/static/data/abs/ammonia_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/ammonia_CCSD_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : MRCC # method : CCSD,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/ammonia_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/ammonia_CIS(D)_aug-cc-pVTZ.dat index 27eafc7b..9e1ffb1a 100644 --- a/static/data/abs/ammonia_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/ammonia_CIS(D)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : MRCC # method : CIS(D),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/ammonia_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/ammonia_STEOM-CCSD_aug-cc-pVTZ.dat index 5c4141b3..cad0b1af 100644 --- a/static/data/abs/ammonia_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/ammonia_STEOM-CCSD_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : MRCC # method : STEOM-CCSD,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/bef_RO-CC3_aug-cc-pVTZ.dat b/static/data/abs/bef_RO-CC3_aug-cc-pVTZ.dat index e8ac8951..78b7e5f1 100644 --- a/static/data/abs/bef_RO-CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/bef_RO-CC3_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : RO-CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/bef_RO-CCSD_aug-cc-pVTZ.dat b/static/data/abs/bef_RO-CCSD_aug-cc-pVTZ.dat index 4250c035..da292245 100644 --- a/static/data/abs/bef_RO-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/bef_RO-CCSD_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : RO-CCSD,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/bef_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/bef_TBE(FC)_aug-cc-pVTZ.dat index 05ed4eb0..2220ccb0 100644 --- a/static/data/abs/bef_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/bef_TBE(FC)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : TBE(FC),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/bef_U-CC3_aug-cc-pVTZ.dat b/static/data/abs/bef_U-CC3_aug-cc-pVTZ.dat index 5a035f71..6d1b8af4 100644 --- a/static/data/abs/bef_U-CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/bef_U-CC3_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : U-CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/bef_U-CCSD_aug-cc-pVTZ.dat b/static/data/abs/bef_U-CCSD_aug-cc-pVTZ.dat index b9691939..0f8a3432 100644 --- a/static/data/abs/bef_U-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/bef_U-CCSD_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : U-CCSD,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/beh_RO-CC3_aug-cc-pVTZ.dat b/static/data/abs/beh_RO-CC3_aug-cc-pVTZ.dat index 9c75337f..4f03bd3e 100644 --- a/static/data/abs/beh_RO-CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/beh_RO-CC3_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : RO-CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/beh_RO-CCSD_aug-cc-pVTZ.dat b/static/data/abs/beh_RO-CCSD_aug-cc-pVTZ.dat index 8b779f3e..587aee2f 100644 --- a/static/data/abs/beh_RO-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/beh_RO-CCSD_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : RO-CCSD,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/beh_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/beh_TBE(FC)_aug-cc-pVTZ.dat index 26907414..89439cec 100644 --- a/static/data/abs/beh_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/beh_TBE(FC)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : TBE(FC),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/beh_U-CC3_aug-cc-pVTZ.dat b/static/data/abs/beh_U-CC3_aug-cc-pVTZ.dat index 13a3ac4b..172e1aaa 100644 --- a/static/data/abs/beh_U-CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/beh_U-CC3_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : U-CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/beh_U-CCSD_aug-cc-pVTZ.dat b/static/data/abs/beh_U-CCSD_aug-cc-pVTZ.dat index cb660337..dd43934e 100644 --- a/static/data/abs/beh_U-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/beh_U-CCSD_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : U-CCSD,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/benzene_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/benzene_ADC(2)_aug-cc-pVTZ.dat index b61574f7..a555e471 100644 --- a/static/data/abs/benzene_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/benzene_ADC(2)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : Q-Chem # method : ADC(2),aug-cc-pVTZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/benzene_CC2_aug-cc-pVTZ.dat b/static/data/abs/benzene_CC2_aug-cc-pVTZ.dat index 0295e4c2..9f76bd4d 100644 --- a/static/data/abs/benzene_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/benzene_CC2_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : Dalton # method : CC2,aug-cc-pVTZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/benzene_CC3(FC)_6-31+G(d).dat b/static/data/abs/benzene_CC3(FC)_6-31+G(d).dat index 8e518b2a..d7a158d3 100644 --- a/static/data/abs/benzene_CC3(FC)_6-31+G(d).dat +++ b/static/data/abs/benzene_CC3(FC)_6-31+G(d).dat @@ -3,7 +3,7 @@ # code : CFOUR # method : CC3(FC),6-31+G(d) # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/benzene_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/benzene_CC3(FC)_aug-cc-pVDZ.dat index 16a3fede..2ec864d4 100644 --- a/static/data/abs/benzene_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/benzene_CC3(FC)_aug-cc-pVDZ.dat @@ -3,7 +3,7 @@ # code : CFOUR # method : CC3(FC),aug-cc-pVDZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/benzene_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/benzene_CC3(FC)_aug-cc-pVQZ.dat index 5efd2867..753c4a89 100644 --- a/static/data/abs/benzene_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/benzene_CC3(FC)_aug-cc-pVQZ.dat @@ -3,7 +3,7 @@ # code : CFOUR # method : CC3(FC),aug-cc-pVQZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/benzene_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/benzene_CC3(FC)_aug-cc-pVTZ.dat index 12b8f422..b40c40de 100644 --- a/static/data/abs/benzene_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/benzene_CC3(FC)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : CFOUR # method : CC3(FC),aug-cc-pVTZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/benzene_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/benzene_CCSDR(3)_aug-cc-pVTZ.dat index 152c6a8c..f9edc51b 100644 --- a/static/data/abs/benzene_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/benzene_CCSDR(3)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : Dalton # method : CCSDR(3),aug-cc-pVTZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/benzene_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/benzene_CCSDT-3_aug-cc-pVTZ.dat index 52e6c752..f247cefd 100644 --- a/static/data/abs/benzene_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/benzene_CCSDT-3_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : CFOUR # method : CCSDT-3,aug-cc-pVTZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/benzene_CCSD_aug-cc-pVTZ.dat b/static/data/abs/benzene_CCSD_aug-cc-pVTZ.dat index 7a77a9b2..7bf87287 100644 --- a/static/data/abs/benzene_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/benzene_CCSD_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : Dalton # method : CCSD,aug-cc-pVTZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/benzene_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/benzene_CIS(D)_aug-cc-pVTZ.dat index da7a2a76..49fa29cc 100644 --- a/static/data/abs/benzene_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/benzene_CIS(D)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : Gaussian # method : CIS(D),aug-cc-pVTZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/benzene_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/benzene_STEOM-CCSD_aug-cc-pVTZ.dat index 4687330f..8a244215 100644 --- a/static/data/abs/benzene_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/benzene_STEOM-CCSD_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : ORCA # method : STEOM-CCSD,aug-cc-pVTZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/bh2_RO-CC3_aug-cc-pVTZ.dat b/static/data/abs/bh2_RO-CC3_aug-cc-pVTZ.dat index d167732b..26675f89 100644 --- a/static/data/abs/bh2_RO-CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/bh2_RO-CC3_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : RO-CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/bh2_RO-CCSD_aug-cc-pVTZ.dat b/static/data/abs/bh2_RO-CCSD_aug-cc-pVTZ.dat index c8407f0f..9f18d144 100644 --- a/static/data/abs/bh2_RO-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/bh2_RO-CCSD_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : RO-CCSD,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/bh2_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/bh2_TBE(FC)_aug-cc-pVTZ.dat index b51060e1..88e91ebb 100644 --- a/static/data/abs/bh2_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/bh2_TBE(FC)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : TBE(FC),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/bh2_U-CC3_aug-cc-pVTZ.dat b/static/data/abs/bh2_U-CC3_aug-cc-pVTZ.dat index c68217c9..30c593ea 100644 --- a/static/data/abs/bh2_U-CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/bh2_U-CC3_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : U-CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/bh2_U-CCSD_aug-cc-pVTZ.dat b/static/data/abs/bh2_U-CCSD_aug-cc-pVTZ.dat index 46b40b89..421b1d18 100644 --- a/static/data/abs/bh2_U-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/bh2_U-CCSD_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : U-CCSD,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/butadiene_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/butadiene_ADC(2)_aug-cc-pVTZ.dat index 195c9d9a..030e5bf3 100644 --- a/static/data/abs/butadiene_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/butadiene_ADC(2)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : Q-Chem # method : ADC(2),aug-cc-pVTZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/butadiene_CC2_aug-cc-pVTZ.dat b/static/data/abs/butadiene_CC2_aug-cc-pVTZ.dat index 6badde11..e081a0db 100644 --- a/static/data/abs/butadiene_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/butadiene_CC2_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : Dalton # method : CC2,aug-cc-pVTZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/butadiene_CC3(FC)_6-31+G(d).dat b/static/data/abs/butadiene_CC3(FC)_6-31+G(d).dat index 32d5dff1..31231fd9 100644 --- a/static/data/abs/butadiene_CC3(FC)_6-31+G(d).dat +++ b/static/data/abs/butadiene_CC3(FC)_6-31+G(d).dat @@ -3,7 +3,7 @@ # code : CFOUR # method : CC3(FC),6-31+G(d) # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/butadiene_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/butadiene_CC3(FC)_aug-cc-pVDZ.dat index 0972698b..ecc90d6f 100644 --- a/static/data/abs/butadiene_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/butadiene_CC3(FC)_aug-cc-pVDZ.dat @@ -3,7 +3,7 @@ # code : CFOUR # method : CC3(FC),aug-cc-pVDZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/butadiene_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/butadiene_CC3(FC)_aug-cc-pVQZ.dat index 52936e1e..3ddaf0f7 100644 --- a/static/data/abs/butadiene_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/butadiene_CC3(FC)_aug-cc-pVQZ.dat @@ -3,7 +3,7 @@ # code : CFOUR # method : CC3(FC),aug-cc-pVQZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/butadiene_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/butadiene_CC3(FC)_aug-cc-pVTZ.dat index 149e3c8d..e1f1cc4b 100644 --- a/static/data/abs/butadiene_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/butadiene_CC3(FC)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : CFOUR # method : CC3(FC),aug-cc-pVTZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/butadiene_CC3(FC)_d-aug-cc-pVQZ.dat b/static/data/abs/butadiene_CC3(FC)_d-aug-cc-pVQZ.dat index 0c70fe1b..bbbac962 100644 --- a/static/data/abs/butadiene_CC3(FC)_d-aug-cc-pVQZ.dat +++ b/static/data/abs/butadiene_CC3(FC)_d-aug-cc-pVQZ.dat @@ -3,7 +3,7 @@ # code : CFOUR # method : CC3(FC),d-aug-cc-pVQZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/butadiene_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/butadiene_CC3(Full)_aug-cc-pVQZ.dat index cc8bb031..e0dbec21 100644 --- a/static/data/abs/butadiene_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/butadiene_CC3(Full)_aug-cc-pVQZ.dat @@ -3,7 +3,7 @@ # code : CFOUR # method : CC3(Full),aug-cc-pVQZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/butadiene_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/butadiene_CCSDR(3)_aug-cc-pVTZ.dat index 10be69b8..9e23216d 100644 --- a/static/data/abs/butadiene_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/butadiene_CCSDR(3)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : Dalton # method : CCSDR(3),aug-cc-pVTZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/butadiene_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/butadiene_CCSDT-3_aug-cc-pVTZ.dat index 1cb11127..61f95bf9 100644 --- a/static/data/abs/butadiene_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/butadiene_CCSDT-3_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : CFOUR # method : CCSDT-3,aug-cc-pVTZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/butadiene_CCSD_aug-cc-pVTZ.dat b/static/data/abs/butadiene_CCSD_aug-cc-pVTZ.dat index 72e51bd5..f864e130 100644 --- a/static/data/abs/butadiene_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/butadiene_CCSD_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : Dalton # method : CCSD,aug-cc-pVTZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/butadiene_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/butadiene_CIS(D)_aug-cc-pVTZ.dat index 03508fd7..50c545fe 100644 --- a/static/data/abs/butadiene_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/butadiene_CIS(D)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : Gaussian # method : CIS(D),aug-cc-pVTZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/butadiene_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/butadiene_STEOM-CCSD_aug-cc-pVTZ.dat index 6425a218..9f8905ee 100644 --- a/static/data/abs/butadiene_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/butadiene_STEOM-CCSD_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : ORCA # method : STEOM-CCSD,aug-cc-pVTZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/carbon_monoxide_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/carbon_monoxide_ADC(2)_aug-cc-pVTZ.dat index c4ce9c3e..4107dbb7 100644 --- a/static/data/abs/carbon_monoxide_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/carbon_monoxide_ADC(2)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : MRCC # method : ADC(2),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/carbon_monoxide_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/carbon_monoxide_ADC(3)_aug-cc-pVTZ.dat index 0b3bc80d..ca4e6fda 100644 --- a/static/data/abs/carbon_monoxide_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/carbon_monoxide_ADC(3)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : MRCC # method : ADC(3),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/carbon_monoxide_CC2_aug-cc-pVTZ.dat b/static/data/abs/carbon_monoxide_CC2_aug-cc-pVTZ.dat index 6fa25db0..1f1f925b 100644 --- a/static/data/abs/carbon_monoxide_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/carbon_monoxide_CC2_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : MRCC # method : CC2,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/carbon_monoxide_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/carbon_monoxide_CC3(FC)_aug-cc-pVDZ.dat index 02001a29..d98942fa 100644 --- a/static/data/abs/carbon_monoxide_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/carbon_monoxide_CC3(FC)_aug-cc-pVDZ.dat @@ -3,7 +3,7 @@ # code : Dalton # method : CC3(FC),aug-cc-pVDZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/carbon_monoxide_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/carbon_monoxide_CC3(FC)_aug-cc-pVQZ.dat index 9652e48c..824e9765 100644 --- a/static/data/abs/carbon_monoxide_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/carbon_monoxide_CC3(FC)_aug-cc-pVQZ.dat @@ -3,7 +3,7 @@ # code : Dalton # method : CC3(FC),aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/carbon_monoxide_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/carbon_monoxide_CC3(FC)_aug-cc-pVTZ.dat index 5fe07c8a..f0358e06 100644 --- a/static/data/abs/carbon_monoxide_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/carbon_monoxide_CC3(FC)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : Dalton # method : CC3(FC),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/carbon_monoxide_CC3(FC)_d-aug-cc-pVQZ.dat b/static/data/abs/carbon_monoxide_CC3(FC)_d-aug-cc-pVQZ.dat index 049908b1..b69027e6 100644 --- a/static/data/abs/carbon_monoxide_CC3(FC)_d-aug-cc-pVQZ.dat +++ b/static/data/abs/carbon_monoxide_CC3(FC)_d-aug-cc-pVQZ.dat @@ -3,7 +3,7 @@ # code : Dalton # method : CC3(FC),d-aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/carbon_monoxide_CC3(FC)_t-aug-cc-pVQZ.dat b/static/data/abs/carbon_monoxide_CC3(FC)_t-aug-cc-pVQZ.dat index 43afc94c..2927e781 100644 --- a/static/data/abs/carbon_monoxide_CC3(FC)_t-aug-cc-pVQZ.dat +++ b/static/data/abs/carbon_monoxide_CC3(FC)_t-aug-cc-pVQZ.dat @@ -3,7 +3,7 @@ # code : Dalton # method : CC3(FC),t-aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/carbon_monoxide_CC3(Full)_aug-cc-pV5Z.dat b/static/data/abs/carbon_monoxide_CC3(Full)_aug-cc-pV5Z.dat index 2a8c9584..b0a98fcd 100644 --- a/static/data/abs/carbon_monoxide_CC3(Full)_aug-cc-pV5Z.dat +++ b/static/data/abs/carbon_monoxide_CC3(Full)_aug-cc-pV5Z.dat @@ -3,7 +3,7 @@ # code : Dalton # method : CC3(Full),aug-cc-pV5Z # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/carbon_monoxide_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/carbon_monoxide_CC3(Full)_aug-cc-pVQZ.dat index adc0a09f..148476ab 100644 --- a/static/data/abs/carbon_monoxide_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/carbon_monoxide_CC3(Full)_aug-cc-pVQZ.dat @@ -3,7 +3,7 @@ # code : Dalton # method : CC3(Full),aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/carbon_monoxide_CC3(Full)_d-aug-cc-pV5Z.dat b/static/data/abs/carbon_monoxide_CC3(Full)_d-aug-cc-pV5Z.dat index 4b345c66..d5ddf202 100644 --- a/static/data/abs/carbon_monoxide_CC3(Full)_d-aug-cc-pV5Z.dat +++ b/static/data/abs/carbon_monoxide_CC3(Full)_d-aug-cc-pV5Z.dat @@ -3,7 +3,7 @@ # code : Dalton # method : CC3(Full),d-aug-cc-pV5Z # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/carbon_monoxide_CC3(Full)_d-aug-cc-pVQZ.dat b/static/data/abs/carbon_monoxide_CC3(Full)_d-aug-cc-pVQZ.dat index 5a0f4978..ffdf7159 100644 --- a/static/data/abs/carbon_monoxide_CC3(Full)_d-aug-cc-pVQZ.dat +++ b/static/data/abs/carbon_monoxide_CC3(Full)_d-aug-cc-pVQZ.dat @@ -3,7 +3,7 @@ # code : Dalton # method : CC3(Full),d-aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/carbon_monoxide_CC3(Full)_t-aug-cc-pVQZ.dat b/static/data/abs/carbon_monoxide_CC3(Full)_t-aug-cc-pVQZ.dat index 846f45fb..bb7ad83a 100644 --- a/static/data/abs/carbon_monoxide_CC3(Full)_t-aug-cc-pVQZ.dat +++ b/static/data/abs/carbon_monoxide_CC3(Full)_t-aug-cc-pVQZ.dat @@ -3,7 +3,7 @@ # code : Dalton # method : CC3(Full),t-aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/carbon_monoxide_CC3_6-31+G(d).dat b/static/data/abs/carbon_monoxide_CC3_6-31+G(d).dat index b839c358..4ee23611 100644 --- a/static/data/abs/carbon_monoxide_CC3_6-31+G(d).dat +++ b/static/data/abs/carbon_monoxide_CC3_6-31+G(d).dat @@ -3,7 +3,7 @@ # code : # method : CC3,6-31+G(d) # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/carbon_monoxide_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/carbon_monoxide_CCSDR(3)_aug-cc-pVTZ.dat index ecb2618c..68120f43 100644 --- a/static/data/abs/carbon_monoxide_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/carbon_monoxide_CCSDR(3)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : MRCC # method : CCSDR(3),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/carbon_monoxide_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/carbon_monoxide_CCSDT-3_aug-cc-pVTZ.dat index 1f9abba8..cdf6c695 100644 --- a/static/data/abs/carbon_monoxide_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/carbon_monoxide_CCSDT-3_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : MRCC # method : CCSDT-3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/carbon_monoxide_CCSDTQ_6-31+G(d).dat b/static/data/abs/carbon_monoxide_CCSDTQ_6-31+G(d).dat index 1794f0b7..970c8424 100644 --- a/static/data/abs/carbon_monoxide_CCSDTQ_6-31+G(d).dat +++ b/static/data/abs/carbon_monoxide_CCSDTQ_6-31+G(d).dat @@ -3,7 +3,7 @@ # code : # method : CCSDTQ,6-31+G(d) # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/carbon_monoxide_CCSDT_6-31+G(d).dat b/static/data/abs/carbon_monoxide_CCSDT_6-31+G(d).dat index 0fa6ab31..97936ba5 100644 --- a/static/data/abs/carbon_monoxide_CCSDT_6-31+G(d).dat +++ b/static/data/abs/carbon_monoxide_CCSDT_6-31+G(d).dat @@ -3,7 +3,7 @@ # code : # method : CCSDT,6-31+G(d) # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/carbon_monoxide_CCSD_aug-cc-pVTZ.dat b/static/data/abs/carbon_monoxide_CCSD_aug-cc-pVTZ.dat index bdc5260e..4f7dba19 100644 --- a/static/data/abs/carbon_monoxide_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/carbon_monoxide_CCSD_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : MRCC # method : CCSD,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/carbon_monoxide_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/carbon_monoxide_CIS(D)_aug-cc-pVTZ.dat index 20c289ac..cdd32fd9 100644 --- a/static/data/abs/carbon_monoxide_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/carbon_monoxide_CIS(D)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : MRCC # method : CIS(D),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/carbon_monoxide_CIS(D∞)_aug-cc-pVTZ.dat b/static/data/abs/carbon_monoxide_CIS(D∞)_aug-cc-pVTZ.dat index 769f8949..8f6ba70b 100644 --- a/static/data/abs/carbon_monoxide_CIS(D∞)_aug-cc-pVTZ.dat +++ b/static/data/abs/carbon_monoxide_CIS(D∞)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : MRCC # method : CIS(D∞),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/carbon_monoxide_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/carbon_monoxide_STEOM-CCSD_aug-cc-pVTZ.dat index 5cf60bb3..5862a793 100644 --- a/static/data/abs/carbon_monoxide_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/carbon_monoxide_STEOM-CCSD_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : MRCC # method : STEOM-CCSD,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/carbonylfluoride_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/carbonylfluoride_ADC(2)_aug-cc-pVTZ.dat index fa1ae900..225e18f7 100644 --- a/static/data/abs/carbonylfluoride_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/carbonylfluoride_ADC(2)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : ADC(2),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/carbonylfluoride_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/abs/carbonylfluoride_ADC(2.5)_aug-cc-pVTZ.dat index 28390494..662fa978 100644 --- a/static/data/abs/carbonylfluoride_ADC(2.5)_aug-cc-pVTZ.dat +++ b/static/data/abs/carbonylfluoride_ADC(2.5)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : ADC(2.5),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/carbonylfluoride_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/carbonylfluoride_ADC(3)_aug-cc-pVTZ.dat index 9ca89640..43313ff4 100644 --- a/static/data/abs/carbonylfluoride_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/carbonylfluoride_ADC(3)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : ADC(3),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/carbonylfluoride_CC2_aug-cc-pVTZ.dat b/static/data/abs/carbonylfluoride_CC2_aug-cc-pVTZ.dat index 81520796..da40351d 100644 --- a/static/data/abs/carbonylfluoride_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/carbonylfluoride_CC2_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CC2,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/carbonylfluoride_CC3(FC)_6-31+G(d).dat b/static/data/abs/carbonylfluoride_CC3(FC)_6-31+G(d).dat index b1054256..ff7e1f9a 100644 --- a/static/data/abs/carbonylfluoride_CC3(FC)_6-31+G(d).dat +++ b/static/data/abs/carbonylfluoride_CC3(FC)_6-31+G(d).dat @@ -3,7 +3,7 @@ # code : # method : CC3(FC),6-31+G(d) # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/carbonylfluoride_CC3(FC)_aug-cc-pV5Z.dat b/static/data/abs/carbonylfluoride_CC3(FC)_aug-cc-pV5Z.dat index 8c1a6376..aeb07b35 100644 --- a/static/data/abs/carbonylfluoride_CC3(FC)_aug-cc-pV5Z.dat +++ b/static/data/abs/carbonylfluoride_CC3(FC)_aug-cc-pV5Z.dat @@ -3,7 +3,7 @@ # code : # method : CC3(FC),aug-cc-pV5Z # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/carbonylfluoride_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/carbonylfluoride_CC3(FC)_aug-cc-pVDZ.dat index dcf193ff..a864a251 100644 --- a/static/data/abs/carbonylfluoride_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/carbonylfluoride_CC3(FC)_aug-cc-pVDZ.dat @@ -3,7 +3,7 @@ # code : # method : CC3(FC),aug-cc-pVDZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/carbonylfluoride_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/carbonylfluoride_CC3(FC)_aug-cc-pVQZ.dat index 816cff3e..87a93848 100644 --- a/static/data/abs/carbonylfluoride_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/carbonylfluoride_CC3(FC)_aug-cc-pVQZ.dat @@ -3,7 +3,7 @@ # code : # method : CC3(FC),aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/carbonylfluoride_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/carbonylfluoride_CC3(FC)_aug-cc-pVTZ.dat index ed61a6df..24e8f350 100644 --- a/static/data/abs/carbonylfluoride_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/carbonylfluoride_CC3(FC)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CC3(FC),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/carbonylfluoride_CC3(Full)_aug-cc-pCVQZ.dat b/static/data/abs/carbonylfluoride_CC3(Full)_aug-cc-pCVQZ.dat index c795c1b4..4a758c9f 100644 --- a/static/data/abs/carbonylfluoride_CC3(Full)_aug-cc-pCVQZ.dat +++ b/static/data/abs/carbonylfluoride_CC3(Full)_aug-cc-pCVQZ.dat @@ -3,7 +3,7 @@ # code : # method : CC3(Full),aug-cc-pCVQZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/carbonylfluoride_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/carbonylfluoride_CC3(Full)_aug-cc-pVQZ.dat index ef3cb27c..9f1b3cc2 100644 --- a/static/data/abs/carbonylfluoride_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/carbonylfluoride_CC3(Full)_aug-cc-pVQZ.dat @@ -3,7 +3,7 @@ # code : # method : CC3(Full),aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/carbonylfluoride_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/carbonylfluoride_CCSDR(3)_aug-cc-pVTZ.dat index dd49d6be..251afc6d 100644 --- a/static/data/abs/carbonylfluoride_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/carbonylfluoride_CCSDR(3)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CCSDR(3),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/carbonylfluoride_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/carbonylfluoride_CCSDT-3_aug-cc-pVTZ.dat index 1043bcff..ca84201b 100644 --- a/static/data/abs/carbonylfluoride_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/carbonylfluoride_CCSDT-3_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CCSDT-3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/carbonylfluoride_CCSD_aug-cc-pVTZ.dat b/static/data/abs/carbonylfluoride_CCSD_aug-cc-pVTZ.dat index ef7f256e..3082adfe 100644 --- a/static/data/abs/carbonylfluoride_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/carbonylfluoride_CCSD_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CCSD,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/carbonylfluoride_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/carbonylfluoride_CIS(D)_aug-cc-pVTZ.dat index cac63573..b3c5ee4a 100644 --- a/static/data/abs/carbonylfluoride_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/carbonylfluoride_CIS(D)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CIS(D),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/carbonylfluoride_EOM-MP2_aug-cc-pVTZ.dat b/static/data/abs/carbonylfluoride_EOM-MP2_aug-cc-pVTZ.dat index 4ce0b17a..b18684a7 100644 --- a/static/data/abs/carbonylfluoride_EOM-MP2_aug-cc-pVTZ.dat +++ b/static/data/abs/carbonylfluoride_EOM-MP2_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : EOM-MP2,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/carbonylfluoride_SCS-CC2 [TM]_aug-cc-pVTZ.dat b/static/data/abs/carbonylfluoride_SCS-CC2 [TM]_aug-cc-pVTZ.dat index 2124cab8..3a4beb01 100644 --- a/static/data/abs/carbonylfluoride_SCS-CC2 [TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/carbonylfluoride_SCS-CC2 [TM]_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : SCS-CC2 [TM],aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/carbonylfluoride_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat b/static/data/abs/carbonylfluoride_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat index daf60b39..54365f32 100644 --- a/static/data/abs/carbonylfluoride_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat +++ b/static/data/abs/carbonylfluoride_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : SOS-ADC(2) [QM],aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/carbonylfluoride_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat b/static/data/abs/carbonylfluoride_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat index 5d3d4cf1..1b10d589 100644 --- a/static/data/abs/carbonylfluoride_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/carbonylfluoride_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : SOS-ADC(2) [TM],aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/carbonylfluoride_SOS-CC2 [TM]_aug-cc-pVTZ.dat b/static/data/abs/carbonylfluoride_SOS-CC2 [TM]_aug-cc-pVTZ.dat index a1221b85..23fe50c7 100644 --- a/static/data/abs/carbonylfluoride_SOS-CC2 [TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/carbonylfluoride_SOS-CC2 [TM]_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : SOS-CC2 [TM],aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/carbonylfluoride_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/carbonylfluoride_STEOM-CCSD_aug-cc-pVTZ.dat index 48f37326..d378ade3 100644 --- a/static/data/abs/carbonylfluoride_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/carbonylfluoride_STEOM-CCSD_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : STEOM-CCSD,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/ccl2_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/ccl2_ADC(2)_aug-cc-pVTZ.dat index 4a334891..2fb6f3a7 100644 --- a/static/data/abs/ccl2_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/ccl2_ADC(2)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : ADC(2),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/ccl2_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/abs/ccl2_ADC(2.5)_aug-cc-pVTZ.dat index da8f033a..8bdfb655 100644 --- a/static/data/abs/ccl2_ADC(2.5)_aug-cc-pVTZ.dat +++ b/static/data/abs/ccl2_ADC(2.5)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : ADC(2.5),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/ccl2_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/ccl2_ADC(3)_aug-cc-pVTZ.dat index f455ad9b..2f78a408 100644 --- a/static/data/abs/ccl2_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/ccl2_ADC(3)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : ADC(3),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/ccl2_CC2_aug-cc-pVTZ.dat b/static/data/abs/ccl2_CC2_aug-cc-pVTZ.dat index 4d3c91ae..d1b2b850 100644 --- a/static/data/abs/ccl2_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/ccl2_CC2_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CC2,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/ccl2_CC3(FC)_6-31+G(d).dat b/static/data/abs/ccl2_CC3(FC)_6-31+G(d).dat index 15af191f..e6766295 100644 --- a/static/data/abs/ccl2_CC3(FC)_6-31+G(d).dat +++ b/static/data/abs/ccl2_CC3(FC)_6-31+G(d).dat @@ -3,7 +3,7 @@ # code : # method : CC3(FC),6-31+G(d) # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/ccl2_CC3(FC)_aug-cc-pV5Z.dat b/static/data/abs/ccl2_CC3(FC)_aug-cc-pV5Z.dat index 20c0ea21..6b7ae0cc 100644 --- a/static/data/abs/ccl2_CC3(FC)_aug-cc-pV5Z.dat +++ b/static/data/abs/ccl2_CC3(FC)_aug-cc-pV5Z.dat @@ -3,7 +3,7 @@ # code : # method : CC3(FC),aug-cc-pV5Z # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/ccl2_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/ccl2_CC3(FC)_aug-cc-pVDZ.dat index c347f530..72365f20 100644 --- a/static/data/abs/ccl2_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/ccl2_CC3(FC)_aug-cc-pVDZ.dat @@ -3,7 +3,7 @@ # code : # method : CC3(FC),aug-cc-pVDZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/ccl2_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/ccl2_CC3(FC)_aug-cc-pVQZ.dat index dcd071df..db44ed55 100644 --- a/static/data/abs/ccl2_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/ccl2_CC3(FC)_aug-cc-pVQZ.dat @@ -3,7 +3,7 @@ # code : # method : CC3(FC),aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/ccl2_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/ccl2_CC3(FC)_aug-cc-pVTZ.dat index 7ed7f367..7b51230d 100644 --- a/static/data/abs/ccl2_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/ccl2_CC3(FC)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CC3(FC),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/ccl2_CC3(Full)_aug-cc-pCVQZ.dat b/static/data/abs/ccl2_CC3(Full)_aug-cc-pCVQZ.dat index 93340ec6..e7d11915 100644 --- a/static/data/abs/ccl2_CC3(Full)_aug-cc-pCVQZ.dat +++ b/static/data/abs/ccl2_CC3(Full)_aug-cc-pCVQZ.dat @@ -3,7 +3,7 @@ # code : # method : CC3(Full),aug-cc-pCVQZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/ccl2_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/ccl2_CC3(Full)_aug-cc-pVQZ.dat index df149a1f..cf279b24 100644 --- a/static/data/abs/ccl2_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/ccl2_CC3(Full)_aug-cc-pVQZ.dat @@ -3,7 +3,7 @@ # code : # method : CC3(Full),aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/ccl2_CC3(SC)_aug-cc-pVQZ.dat b/static/data/abs/ccl2_CC3(SC)_aug-cc-pVQZ.dat index 4a52b0d4..441bf637 100644 --- a/static/data/abs/ccl2_CC3(SC)_aug-cc-pVQZ.dat +++ b/static/data/abs/ccl2_CC3(SC)_aug-cc-pVQZ.dat @@ -3,7 +3,7 @@ # code : # method : CC3(SC),aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/ccl2_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/ccl2_CCSDR(3)_aug-cc-pVTZ.dat index 5b00ce8d..f9c1e9a2 100644 --- a/static/data/abs/ccl2_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/ccl2_CCSDR(3)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CCSDR(3),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/ccl2_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/ccl2_CCSDT-3_aug-cc-pVTZ.dat index bf9239ac..7ab17ba1 100644 --- a/static/data/abs/ccl2_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/ccl2_CCSDT-3_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CCSDT-3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/ccl2_CCSD_aug-cc-pVTZ.dat b/static/data/abs/ccl2_CCSD_aug-cc-pVTZ.dat index 2ae1325f..52193b6c 100644 --- a/static/data/abs/ccl2_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/ccl2_CCSD_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CCSD,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/ccl2_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/ccl2_CIS(D)_aug-cc-pVTZ.dat index fb0ec17a..d6b2e495 100644 --- a/static/data/abs/ccl2_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/ccl2_CIS(D)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CIS(D),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/ccl2_EOM-MP2_aug-cc-pVTZ.dat b/static/data/abs/ccl2_EOM-MP2_aug-cc-pVTZ.dat index fca2eb3b..d7b00aa2 100644 --- a/static/data/abs/ccl2_EOM-MP2_aug-cc-pVTZ.dat +++ b/static/data/abs/ccl2_EOM-MP2_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : EOM-MP2,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/ccl2_SCS-CC2 [TM]_aug-cc-pVTZ.dat b/static/data/abs/ccl2_SCS-CC2 [TM]_aug-cc-pVTZ.dat index 36c812b7..7714daa4 100644 --- a/static/data/abs/ccl2_SCS-CC2 [TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/ccl2_SCS-CC2 [TM]_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : SCS-CC2 [TM],aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/ccl2_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat b/static/data/abs/ccl2_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat index a6d8955b..370a3718 100644 --- a/static/data/abs/ccl2_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat +++ b/static/data/abs/ccl2_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : SOS-ADC(2) [QM],aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/ccl2_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat b/static/data/abs/ccl2_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat index 10487339..a219eeda 100644 --- a/static/data/abs/ccl2_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/ccl2_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : SOS-ADC(2) [TM],aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/ccl2_SOS-CC2 [TM]_aug-cc-pVTZ.dat b/static/data/abs/ccl2_SOS-CC2 [TM]_aug-cc-pVTZ.dat index 927a835e..cf95a36f 100644 --- a/static/data/abs/ccl2_SOS-CC2 [TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/ccl2_SOS-CC2 [TM]_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : SOS-CC2 [TM],aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/ccl2_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/ccl2_STEOM-CCSD_aug-cc-pVTZ.dat index b8efc98b..3f33e437 100644 --- a/static/data/abs/ccl2_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/ccl2_STEOM-CCSD_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : STEOM-CCSD,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/cclf_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/cclf_ADC(2)_aug-cc-pVTZ.dat index 58af313d..648f14ab 100644 --- a/static/data/abs/cclf_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/cclf_ADC(2)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : ADC(2),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/cclf_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/abs/cclf_ADC(2.5)_aug-cc-pVTZ.dat index fd0e5adc..3d3f2495 100644 --- a/static/data/abs/cclf_ADC(2.5)_aug-cc-pVTZ.dat +++ b/static/data/abs/cclf_ADC(2.5)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : ADC(2.5),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/cclf_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/cclf_ADC(3)_aug-cc-pVTZ.dat index d470b941..36fb2b08 100644 --- a/static/data/abs/cclf_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/cclf_ADC(3)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : ADC(3),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/cclf_CC2_aug-cc-pVTZ.dat b/static/data/abs/cclf_CC2_aug-cc-pVTZ.dat index 38193f9a..781b267f 100644 --- a/static/data/abs/cclf_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/cclf_CC2_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CC2,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/cclf_CC3(FC)_6-31+G(d).dat b/static/data/abs/cclf_CC3(FC)_6-31+G(d).dat index 012a4604..1435542f 100644 --- a/static/data/abs/cclf_CC3(FC)_6-31+G(d).dat +++ b/static/data/abs/cclf_CC3(FC)_6-31+G(d).dat @@ -3,7 +3,7 @@ # code : # method : CC3(FC),6-31+G(d) # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/cclf_CC3(FC)_aug-cc-pV5Z.dat b/static/data/abs/cclf_CC3(FC)_aug-cc-pV5Z.dat index 925df55d..7865de6b 100644 --- a/static/data/abs/cclf_CC3(FC)_aug-cc-pV5Z.dat +++ b/static/data/abs/cclf_CC3(FC)_aug-cc-pV5Z.dat @@ -3,7 +3,7 @@ # code : # method : CC3(FC),aug-cc-pV5Z # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/cclf_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/cclf_CC3(FC)_aug-cc-pVDZ.dat index e2655c09..9b4e77a8 100644 --- a/static/data/abs/cclf_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/cclf_CC3(FC)_aug-cc-pVDZ.dat @@ -3,7 +3,7 @@ # code : # method : CC3(FC),aug-cc-pVDZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/cclf_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/cclf_CC3(FC)_aug-cc-pVQZ.dat index 59fe3276..68dc71a6 100644 --- a/static/data/abs/cclf_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/cclf_CC3(FC)_aug-cc-pVQZ.dat @@ -3,7 +3,7 @@ # code : # method : CC3(FC),aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/cclf_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/cclf_CC3(FC)_aug-cc-pVTZ.dat index 942d96b8..9e3d01dd 100644 --- a/static/data/abs/cclf_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/cclf_CC3(FC)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CC3(FC),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/cclf_CC3(Full)_aug-cc-pCVQZ.dat b/static/data/abs/cclf_CC3(Full)_aug-cc-pCVQZ.dat index 2d38fc14..89244bb4 100644 --- a/static/data/abs/cclf_CC3(Full)_aug-cc-pCVQZ.dat +++ b/static/data/abs/cclf_CC3(Full)_aug-cc-pCVQZ.dat @@ -3,7 +3,7 @@ # code : # method : CC3(Full),aug-cc-pCVQZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/cclf_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/cclf_CC3(Full)_aug-cc-pVQZ.dat index 1f249e5e..65f5a750 100644 --- a/static/data/abs/cclf_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/cclf_CC3(Full)_aug-cc-pVQZ.dat @@ -3,7 +3,7 @@ # code : # method : CC3(Full),aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/cclf_CC3(SC)_aug-cc-pVQZ.dat b/static/data/abs/cclf_CC3(SC)_aug-cc-pVQZ.dat index 8b907506..b3e7325a 100644 --- a/static/data/abs/cclf_CC3(SC)_aug-cc-pVQZ.dat +++ b/static/data/abs/cclf_CC3(SC)_aug-cc-pVQZ.dat @@ -3,7 +3,7 @@ # code : # method : CC3(SC),aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/cclf_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/cclf_CCSDR(3)_aug-cc-pVTZ.dat index c2961398..cbecc0ac 100644 --- a/static/data/abs/cclf_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/cclf_CCSDR(3)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CCSDR(3),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/cclf_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/cclf_CCSDT-3_aug-cc-pVTZ.dat index f5c3b4fb..891c3647 100644 --- a/static/data/abs/cclf_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/cclf_CCSDT-3_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CCSDT-3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/cclf_CCSD_aug-cc-pVTZ.dat b/static/data/abs/cclf_CCSD_aug-cc-pVTZ.dat index 3f756aeb..81221aca 100644 --- a/static/data/abs/cclf_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/cclf_CCSD_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CCSD,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/cclf_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/cclf_CIS(D)_aug-cc-pVTZ.dat index baf28a52..06847fd9 100644 --- a/static/data/abs/cclf_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/cclf_CIS(D)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CIS(D),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/cclf_EOM-MP2_aug-cc-pVTZ.dat b/static/data/abs/cclf_EOM-MP2_aug-cc-pVTZ.dat index 69e042cb..92c297ac 100644 --- a/static/data/abs/cclf_EOM-MP2_aug-cc-pVTZ.dat +++ b/static/data/abs/cclf_EOM-MP2_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : EOM-MP2,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/cclf_SCS-CC2 [TM]_aug-cc-pVTZ.dat b/static/data/abs/cclf_SCS-CC2 [TM]_aug-cc-pVTZ.dat index 4b4d6ec5..a2f8dd38 100644 --- a/static/data/abs/cclf_SCS-CC2 [TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/cclf_SCS-CC2 [TM]_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : SCS-CC2 [TM],aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/cclf_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat b/static/data/abs/cclf_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat index 0debcf3d..736de133 100644 --- a/static/data/abs/cclf_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat +++ b/static/data/abs/cclf_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : SOS-ADC(2) [QM],aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/cclf_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat b/static/data/abs/cclf_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat index b2163d1d..95c8bff1 100644 --- a/static/data/abs/cclf_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/cclf_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : SOS-ADC(2) [TM],aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/cclf_SOS-CC2 [TM]_aug-cc-pVTZ.dat b/static/data/abs/cclf_SOS-CC2 [TM]_aug-cc-pVTZ.dat index 7ac69a1f..12e2d047 100644 --- a/static/data/abs/cclf_SOS-CC2 [TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/cclf_SOS-CC2 [TM]_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : SOS-CC2 [TM],aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/cclf_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/cclf_STEOM-CCSD_aug-cc-pVTZ.dat index 5d454c58..32241658 100644 --- a/static/data/abs/cclf_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/cclf_STEOM-CCSD_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : STEOM-CCSD,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/cf2_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/cf2_ADC(2)_aug-cc-pVTZ.dat index f197face..205ce6c6 100644 --- a/static/data/abs/cf2_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/cf2_ADC(2)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : ADC(2),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/cf2_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/abs/cf2_ADC(2.5)_aug-cc-pVTZ.dat index cf80e699..0399925e 100644 --- a/static/data/abs/cf2_ADC(2.5)_aug-cc-pVTZ.dat +++ b/static/data/abs/cf2_ADC(2.5)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : ADC(2.5),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/cf2_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/cf2_ADC(3)_aug-cc-pVTZ.dat index 15a9653f..3cbad20d 100644 --- a/static/data/abs/cf2_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/cf2_ADC(3)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : ADC(3),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/cf2_CC2_aug-cc-pVTZ.dat b/static/data/abs/cf2_CC2_aug-cc-pVTZ.dat index 2f4ccce1..2a1fa87d 100644 --- a/static/data/abs/cf2_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/cf2_CC2_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CC2,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/cf2_CC3(FC)_6-31+G(d).dat b/static/data/abs/cf2_CC3(FC)_6-31+G(d).dat index cf656c42..2f55e45c 100644 --- a/static/data/abs/cf2_CC3(FC)_6-31+G(d).dat +++ b/static/data/abs/cf2_CC3(FC)_6-31+G(d).dat @@ -3,7 +3,7 @@ # code : # method : CC3(FC),6-31+G(d) # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/cf2_CC3(FC)_aug-cc-pV5Z.dat b/static/data/abs/cf2_CC3(FC)_aug-cc-pV5Z.dat index 38d89509..11f9b773 100644 --- a/static/data/abs/cf2_CC3(FC)_aug-cc-pV5Z.dat +++ b/static/data/abs/cf2_CC3(FC)_aug-cc-pV5Z.dat @@ -3,7 +3,7 @@ # code : # method : CC3(FC),aug-cc-pV5Z # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/cf2_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/cf2_CC3(FC)_aug-cc-pVDZ.dat index 1403281b..c554219a 100644 --- a/static/data/abs/cf2_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/cf2_CC3(FC)_aug-cc-pVDZ.dat @@ -3,7 +3,7 @@ # code : # method : CC3(FC),aug-cc-pVDZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/cf2_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/cf2_CC3(FC)_aug-cc-pVQZ.dat index 3e23a218..56113b10 100644 --- a/static/data/abs/cf2_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/cf2_CC3(FC)_aug-cc-pVQZ.dat @@ -3,7 +3,7 @@ # code : # method : CC3(FC),aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/cf2_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/cf2_CC3(FC)_aug-cc-pVTZ.dat index f7e02241..17170b8d 100644 --- a/static/data/abs/cf2_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/cf2_CC3(FC)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CC3(FC),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/cf2_CC3(Full)_aug-cc-pCVQZ.dat b/static/data/abs/cf2_CC3(Full)_aug-cc-pCVQZ.dat index 564b4096..16c584d4 100644 --- a/static/data/abs/cf2_CC3(Full)_aug-cc-pCVQZ.dat +++ b/static/data/abs/cf2_CC3(Full)_aug-cc-pCVQZ.dat @@ -3,7 +3,7 @@ # code : # method : CC3(Full),aug-cc-pCVQZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/cf2_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/cf2_CC3(Full)_aug-cc-pVQZ.dat index b3d9cb89..fa3681f8 100644 --- a/static/data/abs/cf2_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/cf2_CC3(Full)_aug-cc-pVQZ.dat @@ -3,7 +3,7 @@ # code : # method : CC3(Full),aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/cf2_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/cf2_CCSDR(3)_aug-cc-pVTZ.dat index 997e454f..88db2248 100644 --- a/static/data/abs/cf2_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/cf2_CCSDR(3)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CCSDR(3),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/cf2_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/cf2_CCSDT-3_aug-cc-pVTZ.dat index e9e217fb..e90eab63 100644 --- a/static/data/abs/cf2_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/cf2_CCSDT-3_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CCSDT-3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/cf2_CCSD_aug-cc-pVTZ.dat b/static/data/abs/cf2_CCSD_aug-cc-pVTZ.dat index 485bc6a0..dfc3d302 100644 --- a/static/data/abs/cf2_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/cf2_CCSD_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CCSD,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/cf2_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/cf2_CIS(D)_aug-cc-pVTZ.dat index 309bc88a..36f07587 100644 --- a/static/data/abs/cf2_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/cf2_CIS(D)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CIS(D),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/cf2_EOM-MP2_aug-cc-pVTZ.dat b/static/data/abs/cf2_EOM-MP2_aug-cc-pVTZ.dat index 6536c7ad..6eb2db49 100644 --- a/static/data/abs/cf2_EOM-MP2_aug-cc-pVTZ.dat +++ b/static/data/abs/cf2_EOM-MP2_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : EOM-MP2,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/cf2_SCS-CC2 [TM]_aug-cc-pVTZ.dat b/static/data/abs/cf2_SCS-CC2 [TM]_aug-cc-pVTZ.dat index e86725a5..b2fd5a13 100644 --- a/static/data/abs/cf2_SCS-CC2 [TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/cf2_SCS-CC2 [TM]_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : SCS-CC2 [TM],aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/cf2_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat b/static/data/abs/cf2_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat index 1cc39cd7..23863e74 100644 --- a/static/data/abs/cf2_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat +++ b/static/data/abs/cf2_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : SOS-ADC(2) [QM],aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/cf2_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat b/static/data/abs/cf2_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat index 1f3e51d1..18ce7a7b 100644 --- a/static/data/abs/cf2_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/cf2_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : SOS-ADC(2) [TM],aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/cf2_SOS-CC2 [TM]_aug-cc-pVTZ.dat b/static/data/abs/cf2_SOS-CC2 [TM]_aug-cc-pVTZ.dat index 5ce58c62..c7d969c8 100644 --- a/static/data/abs/cf2_SOS-CC2 [TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/cf2_SOS-CC2 [TM]_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : SOS-CC2 [TM],aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/cf2_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/cf2_STEOM-CCSD_aug-cc-pVTZ.dat index 58cc7f1c..ffb38a4a 100644 --- a/static/data/abs/cf2_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/cf2_STEOM-CCSD_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : STEOM-CCSD,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/ch3_RO-CC3_aug-cc-pVTZ.dat b/static/data/abs/ch3_RO-CC3_aug-cc-pVTZ.dat index e6299516..1296ca79 100644 --- a/static/data/abs/ch3_RO-CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/ch3_RO-CC3_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : RO-CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/ch3_RO-CCSD_aug-cc-pVTZ.dat b/static/data/abs/ch3_RO-CCSD_aug-cc-pVTZ.dat index 965ca821..7cab7d9b 100644 --- a/static/data/abs/ch3_RO-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/ch3_RO-CCSD_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : RO-CCSD,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/ch3_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/ch3_TBE(FC)_aug-cc-pVTZ.dat index 3607e7a4..03cd2c31 100644 --- a/static/data/abs/ch3_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/ch3_TBE(FC)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : TBE(FC),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/ch3_U-CC3_aug-cc-pVTZ.dat b/static/data/abs/ch3_U-CC3_aug-cc-pVTZ.dat index b22a591d..7fc05e9a 100644 --- a/static/data/abs/ch3_U-CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/ch3_U-CC3_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : U-CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/ch3_U-CCSD_aug-cc-pVTZ.dat b/static/data/abs/ch3_U-CCSD_aug-cc-pVTZ.dat index a026a2be..256a4765 100644 --- a/static/data/abs/ch3_U-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/ch3_U-CCSD_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : U-CCSD,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/ch_RO-CC3_aug-cc-pVTZ.dat b/static/data/abs/ch_RO-CC3_aug-cc-pVTZ.dat index 111e0b17..84e70573 100644 --- a/static/data/abs/ch_RO-CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/ch_RO-CC3_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : RO-CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/ch_RO-CCSD_aug-cc-pVTZ.dat b/static/data/abs/ch_RO-CCSD_aug-cc-pVTZ.dat index 20bbfba6..798e19d1 100644 --- a/static/data/abs/ch_RO-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/ch_RO-CCSD_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : RO-CCSD,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/ch_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/ch_TBE(FC)_aug-cc-pVTZ.dat index 15e25811..c1a2e5f8 100644 --- a/static/data/abs/ch_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/ch_TBE(FC)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : TBE(FC),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/ch_U-CC3_aug-cc-pVTZ.dat b/static/data/abs/ch_U-CC3_aug-cc-pVTZ.dat index b8de6ae9..f9257618 100644 --- a/static/data/abs/ch_U-CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/ch_U-CC3_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : U-CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/ch_U-CCSD_aug-cc-pVTZ.dat b/static/data/abs/ch_U-CCSD_aug-cc-pVTZ.dat index df0e5d75..94b1f803 100644 --- a/static/data/abs/ch_U-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/ch_U-CCSD_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : U-CCSD,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/cn_RO-CC3_aug-cc-pVTZ.dat b/static/data/abs/cn_RO-CC3_aug-cc-pVTZ.dat index a1b5b16d..b9fd1e76 100644 --- a/static/data/abs/cn_RO-CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/cn_RO-CC3_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : RO-CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/cn_RO-CCSD_aug-cc-pVTZ.dat b/static/data/abs/cn_RO-CCSD_aug-cc-pVTZ.dat index 319bbe38..c7f3b7f0 100644 --- a/static/data/abs/cn_RO-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/cn_RO-CCSD_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : RO-CCSD,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/cn_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/cn_TBE(FC)_aug-cc-pVTZ.dat index e35fc4e0..c130e8ed 100644 --- a/static/data/abs/cn_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/cn_TBE(FC)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : TBE(FC),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/cn_U-CC3_aug-cc-pVTZ.dat b/static/data/abs/cn_U-CC3_aug-cc-pVTZ.dat index f37fe18c..7ebcc0e9 100644 --- a/static/data/abs/cn_U-CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/cn_U-CC3_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : U-CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/cn_U-CCSD_aug-cc-pVTZ.dat b/static/data/abs/cn_U-CCSD_aug-cc-pVTZ.dat index 5f109bf5..9aae096a 100644 --- a/static/data/abs/cn_U-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/cn_U-CCSD_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : U-CCSD,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/cno_RO-CC3_aug-cc-pVTZ.dat b/static/data/abs/cno_RO-CC3_aug-cc-pVTZ.dat index 410800a7..856fa073 100644 --- a/static/data/abs/cno_RO-CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/cno_RO-CC3_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : RO-CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/cno_RO-CCSD_aug-cc-pVTZ.dat b/static/data/abs/cno_RO-CCSD_aug-cc-pVTZ.dat index 89c8b778..5b147de9 100644 --- a/static/data/abs/cno_RO-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/cno_RO-CCSD_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : RO-CCSD,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/cno_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/cno_TBE(FC)_aug-cc-pVTZ.dat index eb777af0..df3eb2d3 100644 --- a/static/data/abs/cno_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/cno_TBE(FC)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : TBE(FC),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/cno_U-CC3_aug-cc-pVTZ.dat b/static/data/abs/cno_U-CC3_aug-cc-pVTZ.dat index 8f4de45c..03313555 100644 --- a/static/data/abs/cno_U-CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/cno_U-CC3_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : U-CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/cno_U-CCSD_aug-cc-pVTZ.dat b/static/data/abs/cno_U-CCSD_aug-cc-pVTZ.dat index 34b0bce7..f5c28bb9 100644 --- a/static/data/abs/cno_U-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/cno_U-CCSD_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : U-CCSD,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/co+_RO-CC3_aug-cc-pVTZ.dat b/static/data/abs/co+_RO-CC3_aug-cc-pVTZ.dat index 20e9f223..9dd180ff 100644 --- a/static/data/abs/co+_RO-CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/co+_RO-CC3_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : RO-CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/co+_RO-CCSD_aug-cc-pVTZ.dat b/static/data/abs/co+_RO-CCSD_aug-cc-pVTZ.dat index f7e550ef..4cc556d9 100644 --- a/static/data/abs/co+_RO-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/co+_RO-CCSD_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : RO-CCSD,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/co+_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/co+_TBE(FC)_aug-cc-pVTZ.dat index 6e61f416..46d010d1 100644 --- a/static/data/abs/co+_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/co+_TBE(FC)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : TBE(FC),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/co+_U-CC3_aug-cc-pVTZ.dat b/static/data/abs/co+_U-CC3_aug-cc-pVTZ.dat index ae047903..e9267251 100644 --- a/static/data/abs/co+_U-CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/co+_U-CC3_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : U-CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/co+_U-CCSD_aug-cc-pVTZ.dat b/static/data/abs/co+_U-CCSD_aug-cc-pVTZ.dat index a07289c2..d68fdbbf 100644 --- a/static/data/abs/co+_U-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/co+_U-CCSD_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : U-CCSD,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/cyanoacetylene_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/cyanoacetylene_ADC(2)_aug-cc-pVTZ.dat index dabab35f..bb25cded 100644 --- a/static/data/abs/cyanoacetylene_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyanoacetylene_ADC(2)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : Q-Chem # method : ADC(2),aug-cc-pVTZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/cyanoacetylene_CC2_aug-cc-pVTZ.dat b/static/data/abs/cyanoacetylene_CC2_aug-cc-pVTZ.dat index d58a359c..4a455062 100644 --- a/static/data/abs/cyanoacetylene_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/cyanoacetylene_CC2_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : Dalton # method : CC2,aug-cc-pVTZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/cyanoacetylene_CC3(FC)_6-31+G(d).dat b/static/data/abs/cyanoacetylene_CC3(FC)_6-31+G(d).dat index 0cec3352..04dae56f 100644 --- a/static/data/abs/cyanoacetylene_CC3(FC)_6-31+G(d).dat +++ b/static/data/abs/cyanoacetylene_CC3(FC)_6-31+G(d).dat @@ -3,7 +3,7 @@ # code : CFOUR # method : CC3(FC),6-31+G(d) # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/cyanoacetylene_CC3(FC)_aug-cc-pV5Z.dat b/static/data/abs/cyanoacetylene_CC3(FC)_aug-cc-pV5Z.dat index a796d5be..b632e3b4 100644 --- a/static/data/abs/cyanoacetylene_CC3(FC)_aug-cc-pV5Z.dat +++ b/static/data/abs/cyanoacetylene_CC3(FC)_aug-cc-pV5Z.dat @@ -3,7 +3,7 @@ # code : CFOUR # method : CC3(FC),aug-cc-pV5Z # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/cyanoacetylene_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/cyanoacetylene_CC3(FC)_aug-cc-pVDZ.dat index 9a95fee0..4f2be35a 100644 --- a/static/data/abs/cyanoacetylene_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/cyanoacetylene_CC3(FC)_aug-cc-pVDZ.dat @@ -3,7 +3,7 @@ # code : CFOUR # method : CC3(FC),aug-cc-pVDZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/cyanoacetylene_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/cyanoacetylene_CC3(FC)_aug-cc-pVQZ.dat index 292e7be0..e9bc7091 100644 --- a/static/data/abs/cyanoacetylene_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/cyanoacetylene_CC3(FC)_aug-cc-pVQZ.dat @@ -3,7 +3,7 @@ # code : CFOUR # method : CC3(FC),aug-cc-pVQZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/cyanoacetylene_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/cyanoacetylene_CC3(FC)_aug-cc-pVTZ.dat index a0d167b7..32715d97 100644 --- a/static/data/abs/cyanoacetylene_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyanoacetylene_CC3(FC)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : CFOUR # method : CC3(FC),aug-cc-pVTZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/cyanoacetylene_CC3(FC)_d-aug-cc-pVQZ.dat b/static/data/abs/cyanoacetylene_CC3(FC)_d-aug-cc-pVQZ.dat index 9826a908..134dfae8 100644 --- a/static/data/abs/cyanoacetylene_CC3(FC)_d-aug-cc-pVQZ.dat +++ b/static/data/abs/cyanoacetylene_CC3(FC)_d-aug-cc-pVQZ.dat @@ -3,7 +3,7 @@ # code : CFOUR # method : CC3(FC),d-aug-cc-pVQZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/cyanoacetylene_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/cyanoacetylene_CC3(Full)_aug-cc-pVQZ.dat index 4ec6fc74..43acfed5 100644 --- a/static/data/abs/cyanoacetylene_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/cyanoacetylene_CC3(Full)_aug-cc-pVQZ.dat @@ -3,7 +3,7 @@ # code : CFOUR # method : CC3(Full),aug-cc-pVQZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/cyanoacetylene_CC3(Full)_d-aug-cc-pVQZ.dat b/static/data/abs/cyanoacetylene_CC3(Full)_d-aug-cc-pVQZ.dat index 80a56b7c..5ca1a593 100644 --- a/static/data/abs/cyanoacetylene_CC3(Full)_d-aug-cc-pVQZ.dat +++ b/static/data/abs/cyanoacetylene_CC3(Full)_d-aug-cc-pVQZ.dat @@ -3,7 +3,7 @@ # code : CFOUR # method : CC3(Full),d-aug-cc-pVQZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/cyanoacetylene_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/cyanoacetylene_CCSDR(3)_aug-cc-pVTZ.dat index 49bf89bf..d58b9742 100644 --- a/static/data/abs/cyanoacetylene_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyanoacetylene_CCSDR(3)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : Dalton # method : CCSDR(3),aug-cc-pVTZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/cyanoacetylene_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/cyanoacetylene_CCSDT-3_aug-cc-pVTZ.dat index 91f9318c..c6d6d9e6 100644 --- a/static/data/abs/cyanoacetylene_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/cyanoacetylene_CCSDT-3_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : CFOUR # method : CCSDT-3,aug-cc-pVTZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/cyanoacetylene_CCSD_aug-cc-pVTZ.dat b/static/data/abs/cyanoacetylene_CCSD_aug-cc-pVTZ.dat index a0656a68..d0059e5a 100644 --- a/static/data/abs/cyanoacetylene_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/cyanoacetylene_CCSD_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : Dalton # method : CCSD,aug-cc-pVTZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/cyanoacetylene_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/cyanoacetylene_CIS(D)_aug-cc-pVTZ.dat index 8936fe65..bcbdb663 100644 --- a/static/data/abs/cyanoacetylene_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyanoacetylene_CIS(D)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : Gaussian # method : CIS(D),aug-cc-pVTZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/cyanoacetylene_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/cyanoacetylene_STEOM-CCSD_aug-cc-pVTZ.dat index 5581b9eb..131fd6ea 100644 --- a/static/data/abs/cyanoacetylene_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/cyanoacetylene_STEOM-CCSD_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : ORCA # method : STEOM-CCSD,aug-cc-pVTZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/cyanoformaldehyde_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/cyanoformaldehyde_ADC(2)_aug-cc-pVTZ.dat index 3ed707c5..cd235964 100644 --- a/static/data/abs/cyanoformaldehyde_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyanoformaldehyde_ADC(2)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : Q-Chem # method : ADC(2),aug-cc-pVTZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/cyanoformaldehyde_CC2_aug-cc-pVTZ.dat b/static/data/abs/cyanoformaldehyde_CC2_aug-cc-pVTZ.dat index 069337d6..b058a5ef 100644 --- a/static/data/abs/cyanoformaldehyde_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/cyanoformaldehyde_CC2_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : Dalton # method : CC2,aug-cc-pVTZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/cyanoformaldehyde_CC3(FC)_6-31+G(d).dat b/static/data/abs/cyanoformaldehyde_CC3(FC)_6-31+G(d).dat index 19d3ce95..0b82e2bd 100644 --- a/static/data/abs/cyanoformaldehyde_CC3(FC)_6-31+G(d).dat +++ b/static/data/abs/cyanoformaldehyde_CC3(FC)_6-31+G(d).dat @@ -3,7 +3,7 @@ # code : CFOUR # method : CC3(FC),6-31+G(d) # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/cyanoformaldehyde_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/cyanoformaldehyde_CC3(FC)_aug-cc-pVDZ.dat index d981e771..db64b3da 100644 --- a/static/data/abs/cyanoformaldehyde_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/cyanoformaldehyde_CC3(FC)_aug-cc-pVDZ.dat @@ -3,7 +3,7 @@ # code : CFOUR # method : CC3(FC),aug-cc-pVDZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/cyanoformaldehyde_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/cyanoformaldehyde_CC3(FC)_aug-cc-pVQZ.dat index 842fe366..c9e21ca8 100644 --- a/static/data/abs/cyanoformaldehyde_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/cyanoformaldehyde_CC3(FC)_aug-cc-pVQZ.dat @@ -3,7 +3,7 @@ # code : CFOUR # method : CC3(FC),aug-cc-pVQZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/cyanoformaldehyde_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/cyanoformaldehyde_CC3(FC)_aug-cc-pVTZ.dat index d669e80b..a073029d 100644 --- a/static/data/abs/cyanoformaldehyde_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyanoformaldehyde_CC3(FC)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : CFOUR # method : CC3(FC),aug-cc-pVTZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/cyanoformaldehyde_CC3(FC)_d-aug-cc-pVQZ.dat b/static/data/abs/cyanoformaldehyde_CC3(FC)_d-aug-cc-pVQZ.dat index 40a7416a..a838010b 100644 --- a/static/data/abs/cyanoformaldehyde_CC3(FC)_d-aug-cc-pVQZ.dat +++ b/static/data/abs/cyanoformaldehyde_CC3(FC)_d-aug-cc-pVQZ.dat @@ -3,7 +3,7 @@ # code : CFOUR # method : CC3(FC),d-aug-cc-pVQZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/cyanoformaldehyde_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/cyanoformaldehyde_CC3(Full)_aug-cc-pVQZ.dat index bdd3ff29..e4bed363 100644 --- a/static/data/abs/cyanoformaldehyde_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/cyanoformaldehyde_CC3(Full)_aug-cc-pVQZ.dat @@ -3,7 +3,7 @@ # code : CFOUR # method : CC3(Full),aug-cc-pVQZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/cyanoformaldehyde_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/cyanoformaldehyde_CCSDR(3)_aug-cc-pVTZ.dat index a6fa76a9..b7da258a 100644 --- a/static/data/abs/cyanoformaldehyde_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyanoformaldehyde_CCSDR(3)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : Dalton # method : CCSDR(3),aug-cc-pVTZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/cyanoformaldehyde_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/cyanoformaldehyde_CCSDT-3_aug-cc-pVTZ.dat index 52f6ae74..590fbd7f 100644 --- a/static/data/abs/cyanoformaldehyde_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/cyanoformaldehyde_CCSDT-3_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : CFOUR # method : CCSDT-3,aug-cc-pVTZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/cyanoformaldehyde_CCSD_aug-cc-pVTZ.dat b/static/data/abs/cyanoformaldehyde_CCSD_aug-cc-pVTZ.dat index d203ea2a..8b7466f6 100644 --- a/static/data/abs/cyanoformaldehyde_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/cyanoformaldehyde_CCSD_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : Dalton # method : CCSD,aug-cc-pVTZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/cyanoformaldehyde_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/cyanoformaldehyde_CIS(D)_aug-cc-pVTZ.dat index 1647388c..d1dd5566 100644 --- a/static/data/abs/cyanoformaldehyde_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyanoformaldehyde_CIS(D)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : Gaussian # method : CIS(D),aug-cc-pVTZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/cyanoformaldehyde_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/cyanoformaldehyde_STEOM-CCSD_aug-cc-pVTZ.dat index 1ac277f1..e273d774 100644 --- a/static/data/abs/cyanoformaldehyde_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/cyanoformaldehyde_STEOM-CCSD_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : ORCA # method : STEOM-CCSD,aug-cc-pVTZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/cyanogen_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/cyanogen_ADC(2)_aug-cc-pVTZ.dat index 8237ec00..5d4ec15e 100644 --- a/static/data/abs/cyanogen_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyanogen_ADC(2)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : Q-Chem # method : ADC(2),aug-cc-pVTZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/cyanogen_CC2_aug-cc-pVTZ.dat b/static/data/abs/cyanogen_CC2_aug-cc-pVTZ.dat index ca3e87b9..9ab38b0a 100644 --- a/static/data/abs/cyanogen_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/cyanogen_CC2_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : Dalton # method : CC2,aug-cc-pVTZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/cyanogen_CC3(FC)_6-31+G(d).dat b/static/data/abs/cyanogen_CC3(FC)_6-31+G(d).dat index 3fca65f8..c2ef2bc0 100644 --- a/static/data/abs/cyanogen_CC3(FC)_6-31+G(d).dat +++ b/static/data/abs/cyanogen_CC3(FC)_6-31+G(d).dat @@ -3,7 +3,7 @@ # code : CFOUR # method : CC3(FC),6-31+G(d) # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/cyanogen_CC3(FC)_aug-cc-pV5Z.dat b/static/data/abs/cyanogen_CC3(FC)_aug-cc-pV5Z.dat index c221ed9e..93f6f1c6 100644 --- a/static/data/abs/cyanogen_CC3(FC)_aug-cc-pV5Z.dat +++ b/static/data/abs/cyanogen_CC3(FC)_aug-cc-pV5Z.dat @@ -3,7 +3,7 @@ # code : CFOUR # method : CC3(FC),aug-cc-pV5Z # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/cyanogen_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/cyanogen_CC3(FC)_aug-cc-pVDZ.dat index fb9854fc..4a52ed23 100644 --- a/static/data/abs/cyanogen_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/cyanogen_CC3(FC)_aug-cc-pVDZ.dat @@ -3,7 +3,7 @@ # code : CFOUR # method : CC3(FC),aug-cc-pVDZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/cyanogen_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/cyanogen_CC3(FC)_aug-cc-pVQZ.dat index 50cc1ab7..5bde30a7 100644 --- a/static/data/abs/cyanogen_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/cyanogen_CC3(FC)_aug-cc-pVQZ.dat @@ -3,7 +3,7 @@ # code : CFOUR # method : CC3(FC),aug-cc-pVQZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/cyanogen_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/cyanogen_CC3(FC)_aug-cc-pVTZ.dat index 0130943f..37f48d13 100644 --- a/static/data/abs/cyanogen_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyanogen_CC3(FC)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : CFOUR # method : CC3(FC),aug-cc-pVTZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/cyanogen_CC3(FC)_d-aug-cc-pVQZ.dat b/static/data/abs/cyanogen_CC3(FC)_d-aug-cc-pVQZ.dat index 515cecbc..da065481 100644 --- a/static/data/abs/cyanogen_CC3(FC)_d-aug-cc-pVQZ.dat +++ b/static/data/abs/cyanogen_CC3(FC)_d-aug-cc-pVQZ.dat @@ -3,7 +3,7 @@ # code : CFOUR # method : CC3(FC),d-aug-cc-pVQZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/cyanogen_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/cyanogen_CC3(Full)_aug-cc-pVQZ.dat index f1bbc0d9..ef517996 100644 --- a/static/data/abs/cyanogen_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/cyanogen_CC3(Full)_aug-cc-pVQZ.dat @@ -3,7 +3,7 @@ # code : CFOUR # method : CC3(Full),aug-cc-pVQZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/cyanogen_CC3(Full)_d-aug-cc-pVQZ.dat b/static/data/abs/cyanogen_CC3(Full)_d-aug-cc-pVQZ.dat index 0c58e7c0..37cf9f55 100644 --- a/static/data/abs/cyanogen_CC3(Full)_d-aug-cc-pVQZ.dat +++ b/static/data/abs/cyanogen_CC3(Full)_d-aug-cc-pVQZ.dat @@ -3,7 +3,7 @@ # code : CFOUR # method : CC3(Full),d-aug-cc-pVQZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/cyanogen_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/cyanogen_CCSDR(3)_aug-cc-pVTZ.dat index fadc46dc..fdb1109e 100644 --- a/static/data/abs/cyanogen_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyanogen_CCSDR(3)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : Dalton # method : CCSDR(3),aug-cc-pVTZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/cyanogen_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/cyanogen_CCSDT-3_aug-cc-pVTZ.dat index aae3be2b..75dc22e7 100644 --- a/static/data/abs/cyanogen_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/cyanogen_CCSDT-3_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : CFOUR # method : CCSDT-3,aug-cc-pVTZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/cyanogen_CCSD_aug-cc-pVTZ.dat b/static/data/abs/cyanogen_CCSD_aug-cc-pVTZ.dat index 6e07219f..38dc421b 100644 --- a/static/data/abs/cyanogen_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/cyanogen_CCSD_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : Dalton # method : CCSD,aug-cc-pVTZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/cyanogen_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/cyanogen_CIS(D)_aug-cc-pVTZ.dat index e2ae45a5..f8a4b775 100644 --- a/static/data/abs/cyanogen_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyanogen_CIS(D)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : Gaussian # method : CIS(D),aug-cc-pVTZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/cyanogen_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/cyanogen_STEOM-CCSD_aug-cc-pVTZ.dat index 289bb1ec..2ef8d361 100644 --- a/static/data/abs/cyanogen_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/cyanogen_STEOM-CCSD_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : ORCA # method : STEOM-CCSD,aug-cc-pVTZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/cyclopentadiene_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadiene_ADC(2)_aug-cc-pVTZ.dat index 850c40b2..d084ae2e 100644 --- a/static/data/abs/cyclopentadiene_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopentadiene_ADC(2)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : Q-Chem # method : ADC(2),aug-cc-pVTZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/cyclopentadiene_CC2_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadiene_CC2_aug-cc-pVTZ.dat index 141047a6..879b4dbe 100644 --- a/static/data/abs/cyclopentadiene_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopentadiene_CC2_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : Dalton # method : CC2,aug-cc-pVTZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/cyclopentadiene_CC3(FC)_6-31+G(d).dat b/static/data/abs/cyclopentadiene_CC3(FC)_6-31+G(d).dat index 11827dc6..8521530f 100644 --- a/static/data/abs/cyclopentadiene_CC3(FC)_6-31+G(d).dat +++ b/static/data/abs/cyclopentadiene_CC3(FC)_6-31+G(d).dat @@ -3,7 +3,7 @@ # code : CFOUR # method : CC3(FC),6-31+G(d) # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/cyclopentadiene_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/cyclopentadiene_CC3(FC)_aug-cc-pVDZ.dat index c64bb14a..afec9d5f 100644 --- a/static/data/abs/cyclopentadiene_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/cyclopentadiene_CC3(FC)_aug-cc-pVDZ.dat @@ -3,7 +3,7 @@ # code : CFOUR # method : CC3(FC),aug-cc-pVDZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/cyclopentadiene_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/cyclopentadiene_CC3(FC)_aug-cc-pVQZ.dat index de87516a..91937c38 100644 --- a/static/data/abs/cyclopentadiene_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/cyclopentadiene_CC3(FC)_aug-cc-pVQZ.dat @@ -3,7 +3,7 @@ # code : CFOUR # method : CC3(FC),aug-cc-pVQZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/cyclopentadiene_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadiene_CC3(FC)_aug-cc-pVTZ.dat index 9f56ebe1..5ef5b93b 100644 --- a/static/data/abs/cyclopentadiene_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopentadiene_CC3(FC)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : CFOUR # method : CC3(FC),aug-cc-pVTZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/cyclopentadiene_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadiene_CCSDR(3)_aug-cc-pVTZ.dat index 8278c1be..331f123c 100644 --- a/static/data/abs/cyclopentadiene_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopentadiene_CCSDR(3)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : Dalton # method : CCSDR(3),aug-cc-pVTZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/cyclopentadiene_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadiene_CCSDT-3_aug-cc-pVTZ.dat index b21852a1..709cda44 100644 --- a/static/data/abs/cyclopentadiene_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopentadiene_CCSDT-3_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : CFOUR # method : CCSDT-3,aug-cc-pVTZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/cyclopentadiene_CCSD_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadiene_CCSD_aug-cc-pVTZ.dat index 47a3cd66..304f0e67 100644 --- a/static/data/abs/cyclopentadiene_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopentadiene_CCSD_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : Dalton # method : CCSD,aug-cc-pVTZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/cyclopentadiene_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadiene_CIS(D)_aug-cc-pVTZ.dat index 66b1ab64..902bb362 100644 --- a/static/data/abs/cyclopentadiene_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopentadiene_CIS(D)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : Gaussian # method : CIS(D),aug-cc-pVTZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/cyclopentadiene_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadiene_STEOM-CCSD_aug-cc-pVTZ.dat index 9531d750..6048eb5b 100644 --- a/static/data/abs/cyclopentadiene_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopentadiene_STEOM-CCSD_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : ORCA # method : STEOM-CCSD,aug-cc-pVTZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/cyclopropene_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/cyclopropene_ADC(2)_aug-cc-pVTZ.dat index 73105536..849b8350 100644 --- a/static/data/abs/cyclopropene_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopropene_ADC(2)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : MRCC # method : ADC(2),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/cyclopropene_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/cyclopropene_ADC(3)_aug-cc-pVTZ.dat index 652fa768..0a97dd5b 100644 --- a/static/data/abs/cyclopropene_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopropene_ADC(3)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : MRCC # method : ADC(3),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/cyclopropene_CC2_aug-cc-pVTZ.dat b/static/data/abs/cyclopropene_CC2_aug-cc-pVTZ.dat index 2e803585..8100760f 100644 --- a/static/data/abs/cyclopropene_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopropene_CC2_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : MRCC # method : CC2,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/cyclopropene_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/cyclopropene_CC3(FC)_aug-cc-pVDZ.dat index 67238dc2..25ce5ba0 100644 --- a/static/data/abs/cyclopropene_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/cyclopropene_CC3(FC)_aug-cc-pVDZ.dat @@ -3,7 +3,7 @@ # code : Dalton # method : CC3(FC),aug-cc-pVDZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/cyclopropene_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/cyclopropene_CC3(FC)_aug-cc-pVQZ.dat index b467862e..2cb21a86 100644 --- a/static/data/abs/cyclopropene_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/cyclopropene_CC3(FC)_aug-cc-pVQZ.dat @@ -3,7 +3,7 @@ # code : Dalton # method : CC3(FC),aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/cyclopropene_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/cyclopropene_CC3(FC)_aug-cc-pVTZ.dat index 1239a4fc..e4e83965 100644 --- a/static/data/abs/cyclopropene_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopropene_CC3(FC)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : Dalton # method : CC3(FC),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/cyclopropene_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/cyclopropene_CC3(Full)_aug-cc-pVQZ.dat index b00b53bf..ec14abef 100644 --- a/static/data/abs/cyclopropene_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/cyclopropene_CC3(Full)_aug-cc-pVQZ.dat @@ -3,7 +3,7 @@ # code : Dalton # method : CC3(Full),aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/cyclopropene_CC3_6-31+G(d).dat b/static/data/abs/cyclopropene_CC3_6-31+G(d).dat index 146df9c9..0da50e7c 100644 --- a/static/data/abs/cyclopropene_CC3_6-31+G(d).dat +++ b/static/data/abs/cyclopropene_CC3_6-31+G(d).dat @@ -3,7 +3,7 @@ # code : # method : CC3,6-31+G(d) # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/cyclopropene_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/cyclopropene_CCSDR(3)_aug-cc-pVTZ.dat index d5a2e61b..20c84a03 100644 --- a/static/data/abs/cyclopropene_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopropene_CCSDR(3)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : MRCC # method : CCSDR(3),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/cyclopropene_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/cyclopropene_CCSDT-3_aug-cc-pVTZ.dat index 11c177f4..8bd73316 100644 --- a/static/data/abs/cyclopropene_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopropene_CCSDT-3_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : MRCC # method : CCSDT-3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/cyclopropene_CCSDT_6-31+G(d).dat b/static/data/abs/cyclopropene_CCSDT_6-31+G(d).dat index 18cca125..0776ae58 100644 --- a/static/data/abs/cyclopropene_CCSDT_6-31+G(d).dat +++ b/static/data/abs/cyclopropene_CCSDT_6-31+G(d).dat @@ -3,7 +3,7 @@ # code : # method : CCSDT,6-31+G(d) # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/cyclopropene_CCSD_aug-cc-pVTZ.dat b/static/data/abs/cyclopropene_CCSD_aug-cc-pVTZ.dat index 7960c24b..a898300d 100644 --- a/static/data/abs/cyclopropene_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopropene_CCSD_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : MRCC # method : CCSD,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/cyclopropene_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/cyclopropene_CIS(D)_aug-cc-pVTZ.dat index 858f0b6e..3e4be67a 100644 --- a/static/data/abs/cyclopropene_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopropene_CIS(D)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : MRCC # method : CIS(D),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/cyclopropene_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/cyclopropene_STEOM-CCSD_aug-cc-pVTZ.dat index 04af550d..8585a31b 100644 --- a/static/data/abs/cyclopropene_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopropene_STEOM-CCSD_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : MRCC # method : STEOM-CCSD,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/cyclopropenethione_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/cyclopropenethione_ADC(2)_aug-cc-pVTZ.dat index 082977f0..16cf31ea 100644 --- a/static/data/abs/cyclopropenethione_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopropenethione_ADC(2)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : Q-Chem # method : ADC(2),aug-cc-pVTZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/cyclopropenethione_CC2_aug-cc-pVTZ.dat b/static/data/abs/cyclopropenethione_CC2_aug-cc-pVTZ.dat index 7481172d..ed99849b 100644 --- a/static/data/abs/cyclopropenethione_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopropenethione_CC2_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : Dalton # method : CC2,aug-cc-pVTZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/cyclopropenethione_CC3(FC)_6-31+G(d).dat b/static/data/abs/cyclopropenethione_CC3(FC)_6-31+G(d).dat index 324e100a..0e658a15 100644 --- a/static/data/abs/cyclopropenethione_CC3(FC)_6-31+G(d).dat +++ b/static/data/abs/cyclopropenethione_CC3(FC)_6-31+G(d).dat @@ -3,7 +3,7 @@ # code : CFOUR # method : CC3(FC),6-31+G(d) # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/cyclopropenethione_CC3(FC)_aug-cc-pV5Z.dat b/static/data/abs/cyclopropenethione_CC3(FC)_aug-cc-pV5Z.dat index 91bbcfc7..083015f4 100644 --- a/static/data/abs/cyclopropenethione_CC3(FC)_aug-cc-pV5Z.dat +++ b/static/data/abs/cyclopropenethione_CC3(FC)_aug-cc-pV5Z.dat @@ -3,7 +3,7 @@ # code : CFOUR # method : CC3(FC),aug-cc-pV5Z # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/cyclopropenethione_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/cyclopropenethione_CC3(FC)_aug-cc-pVDZ.dat index 5b53cac7..f4bdc63d 100644 --- a/static/data/abs/cyclopropenethione_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/cyclopropenethione_CC3(FC)_aug-cc-pVDZ.dat @@ -3,7 +3,7 @@ # code : CFOUR # method : CC3(FC),aug-cc-pVDZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/cyclopropenethione_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/cyclopropenethione_CC3(FC)_aug-cc-pVQZ.dat index 3ac02d6e..91b08821 100644 --- a/static/data/abs/cyclopropenethione_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/cyclopropenethione_CC3(FC)_aug-cc-pVQZ.dat @@ -3,7 +3,7 @@ # code : CFOUR # method : CC3(FC),aug-cc-pVQZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/cyclopropenethione_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/cyclopropenethione_CC3(FC)_aug-cc-pVTZ.dat index 1ee3c057..bef0811f 100644 --- a/static/data/abs/cyclopropenethione_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopropenethione_CC3(FC)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : CFOUR # method : CC3(FC),aug-cc-pVTZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/cyclopropenethione_CC3(FC)_d-aug-cc-pVQZ.dat b/static/data/abs/cyclopropenethione_CC3(FC)_d-aug-cc-pVQZ.dat index fdaf219a..678ff739 100644 --- a/static/data/abs/cyclopropenethione_CC3(FC)_d-aug-cc-pVQZ.dat +++ b/static/data/abs/cyclopropenethione_CC3(FC)_d-aug-cc-pVQZ.dat @@ -3,7 +3,7 @@ # code : CFOUR # method : CC3(FC),d-aug-cc-pVQZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/cyclopropenethione_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/cyclopropenethione_CC3(Full)_aug-cc-pVQZ.dat index f9af0b12..81b5494a 100644 --- a/static/data/abs/cyclopropenethione_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/cyclopropenethione_CC3(Full)_aug-cc-pVQZ.dat @@ -3,7 +3,7 @@ # code : CFOUR # method : CC3(Full),aug-cc-pVQZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/cyclopropenethione_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/cyclopropenethione_CCSDR(3)_aug-cc-pVTZ.dat index 115081d2..179896ed 100644 --- a/static/data/abs/cyclopropenethione_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopropenethione_CCSDR(3)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : Dalton # method : CCSDR(3),aug-cc-pVTZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/cyclopropenethione_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/cyclopropenethione_CCSDT-3_aug-cc-pVTZ.dat index 4dfa50d3..d813cad8 100644 --- a/static/data/abs/cyclopropenethione_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopropenethione_CCSDT-3_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : CFOUR # method : CCSDT-3,aug-cc-pVTZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/cyclopropenethione_CCSD_aug-cc-pVTZ.dat b/static/data/abs/cyclopropenethione_CCSD_aug-cc-pVTZ.dat index 01763302..c58d107a 100644 --- a/static/data/abs/cyclopropenethione_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopropenethione_CCSD_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : Dalton # method : CCSD,aug-cc-pVTZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/cyclopropenethione_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/cyclopropenethione_CIS(D)_aug-cc-pVTZ.dat index 585aeed2..499f86a7 100644 --- a/static/data/abs/cyclopropenethione_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopropenethione_CIS(D)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : Gaussian # method : CIS(D),aug-cc-pVTZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/cyclopropenethione_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/cyclopropenethione_STEOM-CCSD_aug-cc-pVTZ.dat index 7831b2db..0f195371 100644 --- a/static/data/abs/cyclopropenethione_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopropenethione_STEOM-CCSD_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : ORCA # method : STEOM-CCSD,aug-cc-pVTZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/cyclopropenone_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/cyclopropenone_ADC(2)_aug-cc-pVTZ.dat index d2a10afa..5081e424 100644 --- a/static/data/abs/cyclopropenone_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopropenone_ADC(2)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : Q-Chem # method : ADC(2),aug-cc-pVTZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/cyclopropenone_CC2_aug-cc-pVTZ.dat b/static/data/abs/cyclopropenone_CC2_aug-cc-pVTZ.dat index 903392b8..9070690a 100644 --- a/static/data/abs/cyclopropenone_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopropenone_CC2_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : Dalton # method : CC2,aug-cc-pVTZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/cyclopropenone_CC3(FC)_6-31+G(d).dat b/static/data/abs/cyclopropenone_CC3(FC)_6-31+G(d).dat index 0b6a1472..349b1e24 100644 --- a/static/data/abs/cyclopropenone_CC3(FC)_6-31+G(d).dat +++ b/static/data/abs/cyclopropenone_CC3(FC)_6-31+G(d).dat @@ -3,7 +3,7 @@ # code : CFOUR # method : CC3(FC),6-31+G(d) # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/cyclopropenone_CC3(FC)_aug-cc-pV5Z.dat b/static/data/abs/cyclopropenone_CC3(FC)_aug-cc-pV5Z.dat index b6a3a502..c442fd69 100644 --- a/static/data/abs/cyclopropenone_CC3(FC)_aug-cc-pV5Z.dat +++ b/static/data/abs/cyclopropenone_CC3(FC)_aug-cc-pV5Z.dat @@ -3,7 +3,7 @@ # code : CFOUR # method : CC3(FC),aug-cc-pV5Z # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/cyclopropenone_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/cyclopropenone_CC3(FC)_aug-cc-pVDZ.dat index 1e81854c..ee3d91e8 100644 --- a/static/data/abs/cyclopropenone_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/cyclopropenone_CC3(FC)_aug-cc-pVDZ.dat @@ -3,7 +3,7 @@ # code : CFOUR # method : CC3(FC),aug-cc-pVDZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/cyclopropenone_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/cyclopropenone_CC3(FC)_aug-cc-pVQZ.dat index 92668d5b..a70fe9e4 100644 --- a/static/data/abs/cyclopropenone_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/cyclopropenone_CC3(FC)_aug-cc-pVQZ.dat @@ -3,7 +3,7 @@ # code : CFOUR # method : CC3(FC),aug-cc-pVQZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/cyclopropenone_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/cyclopropenone_CC3(FC)_aug-cc-pVTZ.dat index ae0334ee..1ecf3862 100644 --- a/static/data/abs/cyclopropenone_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopropenone_CC3(FC)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : CFOUR # method : CC3(FC),aug-cc-pVTZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/cyclopropenone_CC3(FC)_d-aug-cc-pVQZ.dat b/static/data/abs/cyclopropenone_CC3(FC)_d-aug-cc-pVQZ.dat index a90e95f6..041a79a1 100644 --- a/static/data/abs/cyclopropenone_CC3(FC)_d-aug-cc-pVQZ.dat +++ b/static/data/abs/cyclopropenone_CC3(FC)_d-aug-cc-pVQZ.dat @@ -3,7 +3,7 @@ # code : CFOUR # method : CC3(FC),d-aug-cc-pVQZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/cyclopropenone_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/cyclopropenone_CC3(Full)_aug-cc-pVQZ.dat index b4ddcbc0..acf44733 100644 --- a/static/data/abs/cyclopropenone_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/cyclopropenone_CC3(Full)_aug-cc-pVQZ.dat @@ -3,7 +3,7 @@ # code : CFOUR # method : CC3(Full),aug-cc-pVQZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/cyclopropenone_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/cyclopropenone_CCSDR(3)_aug-cc-pVTZ.dat index 7920dc3b..7c63511a 100644 --- a/static/data/abs/cyclopropenone_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopropenone_CCSDR(3)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : Dalton # method : CCSDR(3),aug-cc-pVTZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/cyclopropenone_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/cyclopropenone_CCSDT-3_aug-cc-pVTZ.dat index ae7f525c..e3950457 100644 --- a/static/data/abs/cyclopropenone_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopropenone_CCSDT-3_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : CFOUR # method : CCSDT-3,aug-cc-pVTZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/cyclopropenone_CCSD_aug-cc-pVTZ.dat b/static/data/abs/cyclopropenone_CCSD_aug-cc-pVTZ.dat index f895149a..be07df59 100644 --- a/static/data/abs/cyclopropenone_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopropenone_CCSD_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : Dalton # method : CCSD,aug-cc-pVTZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/cyclopropenone_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/cyclopropenone_CIS(D)_aug-cc-pVTZ.dat index c748d950..c9e95417 100644 --- a/static/data/abs/cyclopropenone_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopropenone_CIS(D)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : Gaussian # method : CIS(D),aug-cc-pVTZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/cyclopropenone_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/cyclopropenone_STEOM-CCSD_aug-cc-pVTZ.dat index 9a10a6e5..ff15cfd2 100644 --- a/static/data/abs/cyclopropenone_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopropenone_STEOM-CCSD_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : ORCA # method : STEOM-CCSD,aug-cc-pVTZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/diacetylene_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/diacetylene_ADC(2)_aug-cc-pVTZ.dat index b24142d3..17d4a3c8 100644 --- a/static/data/abs/diacetylene_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/diacetylene_ADC(2)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : Q-Chem # method : ADC(2),aug-cc-pVTZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/diacetylene_CC2_aug-cc-pVTZ.dat b/static/data/abs/diacetylene_CC2_aug-cc-pVTZ.dat index fc8990c2..4f286379 100644 --- a/static/data/abs/diacetylene_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/diacetylene_CC2_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : Dalton # method : CC2,aug-cc-pVTZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/diacetylene_CC3(FC)_6-31+G(d).dat b/static/data/abs/diacetylene_CC3(FC)_6-31+G(d).dat index c4ed99b7..764cb51e 100644 --- a/static/data/abs/diacetylene_CC3(FC)_6-31+G(d).dat +++ b/static/data/abs/diacetylene_CC3(FC)_6-31+G(d).dat @@ -3,7 +3,7 @@ # code : CFOUR # method : CC3(FC),6-31+G(d) # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/diacetylene_CC3(FC)_aug-cc-pV5Z.dat b/static/data/abs/diacetylene_CC3(FC)_aug-cc-pV5Z.dat index c79de6f5..5cbcc1b8 100644 --- a/static/data/abs/diacetylene_CC3(FC)_aug-cc-pV5Z.dat +++ b/static/data/abs/diacetylene_CC3(FC)_aug-cc-pV5Z.dat @@ -3,7 +3,7 @@ # code : CFOUR # method : CC3(FC),aug-cc-pV5Z # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/diacetylene_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/diacetylene_CC3(FC)_aug-cc-pVDZ.dat index 0e242077..82a5844f 100644 --- a/static/data/abs/diacetylene_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/diacetylene_CC3(FC)_aug-cc-pVDZ.dat @@ -3,7 +3,7 @@ # code : CFOUR # method : CC3(FC),aug-cc-pVDZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/diacetylene_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/diacetylene_CC3(FC)_aug-cc-pVQZ.dat index 4b502cf5..ab0569ac 100644 --- a/static/data/abs/diacetylene_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/diacetylene_CC3(FC)_aug-cc-pVQZ.dat @@ -3,7 +3,7 @@ # code : CFOUR # method : CC3(FC),aug-cc-pVQZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/diacetylene_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/diacetylene_CC3(FC)_aug-cc-pVTZ.dat index ed21b136..1a1e1650 100644 --- a/static/data/abs/diacetylene_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/diacetylene_CC3(FC)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : CFOUR # method : CC3(FC),aug-cc-pVTZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/diacetylene_CC3(FC)_d-aug-cc-pVQZ.dat b/static/data/abs/diacetylene_CC3(FC)_d-aug-cc-pVQZ.dat index a64381f4..d09d7e13 100644 --- a/static/data/abs/diacetylene_CC3(FC)_d-aug-cc-pVQZ.dat +++ b/static/data/abs/diacetylene_CC3(FC)_d-aug-cc-pVQZ.dat @@ -3,7 +3,7 @@ # code : CFOUR # method : CC3(FC),d-aug-cc-pVQZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/diacetylene_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/diacetylene_CC3(Full)_aug-cc-pVQZ.dat index 84974642..23acc26b 100644 --- a/static/data/abs/diacetylene_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/diacetylene_CC3(Full)_aug-cc-pVQZ.dat @@ -3,7 +3,7 @@ # code : CFOUR # method : CC3(Full),aug-cc-pVQZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/diacetylene_CC3(Full)_d-aug-cc-pVQZ.dat b/static/data/abs/diacetylene_CC3(Full)_d-aug-cc-pVQZ.dat index 778608e4..299adf01 100644 --- a/static/data/abs/diacetylene_CC3(Full)_d-aug-cc-pVQZ.dat +++ b/static/data/abs/diacetylene_CC3(Full)_d-aug-cc-pVQZ.dat @@ -3,7 +3,7 @@ # code : CFOUR # method : CC3(Full),d-aug-cc-pVQZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/diacetylene_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/diacetylene_CCSDR(3)_aug-cc-pVTZ.dat index fe7f0eb5..b200bd1b 100644 --- a/static/data/abs/diacetylene_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/diacetylene_CCSDR(3)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : Dalton # method : CCSDR(3),aug-cc-pVTZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/diacetylene_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/diacetylene_CCSDT-3_aug-cc-pVTZ.dat index 9a2d3e99..c17ff49a 100644 --- a/static/data/abs/diacetylene_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/diacetylene_CCSDT-3_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : CFOUR # method : CCSDT-3,aug-cc-pVTZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/diacetylene_CCSD_aug-cc-pVTZ.dat b/static/data/abs/diacetylene_CCSD_aug-cc-pVTZ.dat index 536f966c..62f1cc62 100644 --- a/static/data/abs/diacetylene_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/diacetylene_CCSD_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : Dalton # method : CCSD,aug-cc-pVTZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/diacetylene_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/diacetylene_CIS(D)_aug-cc-pVTZ.dat index 77f41490..5f0312d0 100644 --- a/static/data/abs/diacetylene_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/diacetylene_CIS(D)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : Gaussian # method : CIS(D),aug-cc-pVTZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/diacetylene_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/diacetylene_STEOM-CCSD_aug-cc-pVTZ.dat index 99469561..c074ab89 100644 --- a/static/data/abs/diacetylene_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/diacetylene_STEOM-CCSD_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : ORCA # method : STEOM-CCSD,aug-cc-pVTZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/diazomethane_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/diazomethane_ADC(2)_aug-cc-pVTZ.dat index bd03489f..26c66371 100644 --- a/static/data/abs/diazomethane_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/diazomethane_ADC(2)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : MRCC # method : ADC(2),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/diazomethane_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/diazomethane_ADC(3)_aug-cc-pVTZ.dat index 8cdfa6bc..5771e2ea 100644 --- a/static/data/abs/diazomethane_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/diazomethane_ADC(3)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : MRCC # method : ADC(3),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/diazomethane_CC2_aug-cc-pVTZ.dat b/static/data/abs/diazomethane_CC2_aug-cc-pVTZ.dat index 2300b51a..f9f94c28 100644 --- a/static/data/abs/diazomethane_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/diazomethane_CC2_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : MRCC # method : CC2,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/diazomethane_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/diazomethane_CC3(FC)_aug-cc-pVDZ.dat index 7159c69d..a5928d2f 100644 --- a/static/data/abs/diazomethane_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/diazomethane_CC3(FC)_aug-cc-pVDZ.dat @@ -3,7 +3,7 @@ # code : Dalton # method : CC3(FC),aug-cc-pVDZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/diazomethane_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/diazomethane_CC3(FC)_aug-cc-pVQZ.dat index ee4cf349..a7b87a71 100644 --- a/static/data/abs/diazomethane_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/diazomethane_CC3(FC)_aug-cc-pVQZ.dat @@ -3,7 +3,7 @@ # code : Dalton # method : CC3(FC),aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/diazomethane_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/diazomethane_CC3(FC)_aug-cc-pVTZ.dat index d02e189a..f8bf0201 100644 --- a/static/data/abs/diazomethane_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/diazomethane_CC3(FC)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : Dalton # method : CC3(FC),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/diazomethane_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/diazomethane_CC3(Full)_aug-cc-pVQZ.dat index ac44bf8e..df44b30c 100644 --- a/static/data/abs/diazomethane_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/diazomethane_CC3(Full)_aug-cc-pVQZ.dat @@ -3,7 +3,7 @@ # code : Dalton # method : CC3(Full),aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/diazomethane_CC3(Full)_d-aug-cc-pVQZ.dat b/static/data/abs/diazomethane_CC3(Full)_d-aug-cc-pVQZ.dat index 7d2ad81a..9f613423 100644 --- a/static/data/abs/diazomethane_CC3(Full)_d-aug-cc-pVQZ.dat +++ b/static/data/abs/diazomethane_CC3(Full)_d-aug-cc-pVQZ.dat @@ -3,7 +3,7 @@ # code : Dalton # method : CC3(Full),d-aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/diazomethane_CC3_6-31+G(d).dat b/static/data/abs/diazomethane_CC3_6-31+G(d).dat index 49071596..f862da72 100644 --- a/static/data/abs/diazomethane_CC3_6-31+G(d).dat +++ b/static/data/abs/diazomethane_CC3_6-31+G(d).dat @@ -3,7 +3,7 @@ # code : # method : CC3,6-31+G(d) # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/diazomethane_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/diazomethane_CCSDR(3)_aug-cc-pVTZ.dat index 39a83ecd..e29c268b 100644 --- a/static/data/abs/diazomethane_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/diazomethane_CCSDR(3)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : MRCC # method : CCSDR(3),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/diazomethane_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/diazomethane_CCSDT-3_aug-cc-pVTZ.dat index 06234a73..7f8d75ec 100644 --- a/static/data/abs/diazomethane_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/diazomethane_CCSDT-3_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : MRCC # method : CCSDT-3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/diazomethane_CCSDT_6-31+G(d).dat b/static/data/abs/diazomethane_CCSDT_6-31+G(d).dat index b9d2a229..242c6ae4 100644 --- a/static/data/abs/diazomethane_CCSDT_6-31+G(d).dat +++ b/static/data/abs/diazomethane_CCSDT_6-31+G(d).dat @@ -3,7 +3,7 @@ # code : # method : CCSDT,6-31+G(d) # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/diazomethane_CCSD_aug-cc-pVTZ.dat b/static/data/abs/diazomethane_CCSD_aug-cc-pVTZ.dat index 9367f9c7..0a50d3a8 100644 --- a/static/data/abs/diazomethane_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/diazomethane_CCSD_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : MRCC # method : CCSD,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/diazomethane_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/diazomethane_CIS(D)_aug-cc-pVTZ.dat index 8424188f..ab37e510 100644 --- a/static/data/abs/diazomethane_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/diazomethane_CIS(D)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : MRCC # method : CIS(D),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/diazomethane_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/diazomethane_STEOM-CCSD_aug-cc-pVTZ.dat index 705c7b65..cf1f86ce 100644 --- a/static/data/abs/diazomethane_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/diazomethane_STEOM-CCSD_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : MRCC # method : STEOM-CCSD,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/difluorodiazirine_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/difluorodiazirine_ADC(2)_aug-cc-pVTZ.dat index ec289c40..00426d46 100644 --- a/static/data/abs/difluorodiazirine_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/difluorodiazirine_ADC(2)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : ADC(2),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/difluorodiazirine_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/abs/difluorodiazirine_ADC(2.5)_aug-cc-pVTZ.dat index 6be31699..28a024f5 100644 --- a/static/data/abs/difluorodiazirine_ADC(2.5)_aug-cc-pVTZ.dat +++ b/static/data/abs/difluorodiazirine_ADC(2.5)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : ADC(2.5),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/difluorodiazirine_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/difluorodiazirine_ADC(3)_aug-cc-pVTZ.dat index 0814b2e8..7de04b19 100644 --- a/static/data/abs/difluorodiazirine_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/difluorodiazirine_ADC(3)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : ADC(3),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/difluorodiazirine_CC2_aug-cc-pVTZ.dat b/static/data/abs/difluorodiazirine_CC2_aug-cc-pVTZ.dat index 0737331b..a04674c7 100644 --- a/static/data/abs/difluorodiazirine_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/difluorodiazirine_CC2_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CC2,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/difluorodiazirine_CC3(FC)_6-31+G(d).dat b/static/data/abs/difluorodiazirine_CC3(FC)_6-31+G(d).dat index 55802e5c..18f1b5d0 100644 --- a/static/data/abs/difluorodiazirine_CC3(FC)_6-31+G(d).dat +++ b/static/data/abs/difluorodiazirine_CC3(FC)_6-31+G(d).dat @@ -3,7 +3,7 @@ # code : # method : CC3(FC),6-31+G(d) # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/difluorodiazirine_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/difluorodiazirine_CC3(FC)_aug-cc-pVDZ.dat index 1eb6cdc4..4a54205d 100644 --- a/static/data/abs/difluorodiazirine_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/difluorodiazirine_CC3(FC)_aug-cc-pVDZ.dat @@ -3,7 +3,7 @@ # code : # method : CC3(FC),aug-cc-pVDZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/difluorodiazirine_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/difluorodiazirine_CC3(FC)_aug-cc-pVQZ.dat index 38afb064..5ca4f49c 100644 --- a/static/data/abs/difluorodiazirine_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/difluorodiazirine_CC3(FC)_aug-cc-pVQZ.dat @@ -3,7 +3,7 @@ # code : # method : CC3(FC),aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/difluorodiazirine_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/difluorodiazirine_CC3(FC)_aug-cc-pVTZ.dat index 8aba6d4a..6c3f8a13 100644 --- a/static/data/abs/difluorodiazirine_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/difluorodiazirine_CC3(FC)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CC3(FC),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/difluorodiazirine_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/difluorodiazirine_CCSDR(3)_aug-cc-pVTZ.dat index dd8e1750..9580cd89 100644 --- a/static/data/abs/difluorodiazirine_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/difluorodiazirine_CCSDR(3)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CCSDR(3),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/difluorodiazirine_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/difluorodiazirine_CCSDT-3_aug-cc-pVTZ.dat index aaf6ea2a..6a8bbfa6 100644 --- a/static/data/abs/difluorodiazirine_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/difluorodiazirine_CCSDT-3_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CCSDT-3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/difluorodiazirine_CCSD_aug-cc-pVTZ.dat b/static/data/abs/difluorodiazirine_CCSD_aug-cc-pVTZ.dat index b7611f97..2fdb139b 100644 --- a/static/data/abs/difluorodiazirine_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/difluorodiazirine_CCSD_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CCSD,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/difluorodiazirine_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/difluorodiazirine_CIS(D)_aug-cc-pVTZ.dat index a169083d..aff059f1 100644 --- a/static/data/abs/difluorodiazirine_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/difluorodiazirine_CIS(D)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CIS(D),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/difluorodiazirine_EOM-MP2_aug-cc-pVTZ.dat b/static/data/abs/difluorodiazirine_EOM-MP2_aug-cc-pVTZ.dat index 2d129947..f7162dba 100644 --- a/static/data/abs/difluorodiazirine_EOM-MP2_aug-cc-pVTZ.dat +++ b/static/data/abs/difluorodiazirine_EOM-MP2_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : EOM-MP2,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/difluorodiazirine_SCS-CC2 [TM]_aug-cc-pVTZ.dat b/static/data/abs/difluorodiazirine_SCS-CC2 [TM]_aug-cc-pVTZ.dat index b912028c..a13991c1 100644 --- a/static/data/abs/difluorodiazirine_SCS-CC2 [TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/difluorodiazirine_SCS-CC2 [TM]_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : SCS-CC2 [TM],aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/difluorodiazirine_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat b/static/data/abs/difluorodiazirine_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat index 11554c18..dd8f6b99 100644 --- a/static/data/abs/difluorodiazirine_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat +++ b/static/data/abs/difluorodiazirine_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : SOS-ADC(2) [QM],aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/difluorodiazirine_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat b/static/data/abs/difluorodiazirine_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat index e61ab85b..1b8bc39b 100644 --- a/static/data/abs/difluorodiazirine_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/difluorodiazirine_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : SOS-ADC(2) [TM],aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/difluorodiazirine_SOS-CC2 [TM]_aug-cc-pVTZ.dat b/static/data/abs/difluorodiazirine_SOS-CC2 [TM]_aug-cc-pVTZ.dat index fa5cf534..9a33e7ff 100644 --- a/static/data/abs/difluorodiazirine_SOS-CC2 [TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/difluorodiazirine_SOS-CC2 [TM]_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : SOS-CC2 [TM],aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/difluorodiazirine_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/difluorodiazirine_STEOM-CCSD_aug-cc-pVTZ.dat index 30fc1a5a..57af7c23 100644 --- a/static/data/abs/difluorodiazirine_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/difluorodiazirine_STEOM-CCSD_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : STEOM-CCSD,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/dinitrogen_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/dinitrogen_ADC(2)_aug-cc-pVTZ.dat index eb26513b..08523109 100644 --- a/static/data/abs/dinitrogen_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/dinitrogen_ADC(2)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : MRCC # method : ADC(2),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/dinitrogen_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/dinitrogen_ADC(3)_aug-cc-pVTZ.dat index 52f55470..5d7144b4 100644 --- a/static/data/abs/dinitrogen_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/dinitrogen_ADC(3)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : MRCC # method : ADC(3),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/dinitrogen_CC2_aug-cc-pVTZ.dat b/static/data/abs/dinitrogen_CC2_aug-cc-pVTZ.dat index 02e5e3b0..35aed172 100644 --- a/static/data/abs/dinitrogen_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/dinitrogen_CC2_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : MRCC # method : CC2,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/dinitrogen_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/dinitrogen_CC3(FC)_aug-cc-pVDZ.dat index a7c304ba..ce4870a9 100644 --- a/static/data/abs/dinitrogen_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/dinitrogen_CC3(FC)_aug-cc-pVDZ.dat @@ -3,7 +3,7 @@ # code : Dalton # method : CC3(FC),aug-cc-pVDZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/dinitrogen_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/dinitrogen_CC3(FC)_aug-cc-pVQZ.dat index 4108d711..92c7bcc2 100644 --- a/static/data/abs/dinitrogen_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/dinitrogen_CC3(FC)_aug-cc-pVQZ.dat @@ -3,7 +3,7 @@ # code : Dalton # method : CC3(FC),aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/dinitrogen_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/dinitrogen_CC3(FC)_aug-cc-pVTZ.dat index 5269aba4..17c91ae5 100644 --- a/static/data/abs/dinitrogen_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/dinitrogen_CC3(FC)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : Dalton # method : CC3(FC),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/dinitrogen_CC3(FC)_d-aug-cc-pVQZ.dat b/static/data/abs/dinitrogen_CC3(FC)_d-aug-cc-pVQZ.dat index f29fe88c..95d421e0 100644 --- a/static/data/abs/dinitrogen_CC3(FC)_d-aug-cc-pVQZ.dat +++ b/static/data/abs/dinitrogen_CC3(FC)_d-aug-cc-pVQZ.dat @@ -3,7 +3,7 @@ # code : Dalton # method : CC3(FC),d-aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/dinitrogen_CC3(FC)_t-aug-cc-pVQZ.dat b/static/data/abs/dinitrogen_CC3(FC)_t-aug-cc-pVQZ.dat index 66645697..791d8806 100644 --- a/static/data/abs/dinitrogen_CC3(FC)_t-aug-cc-pVQZ.dat +++ b/static/data/abs/dinitrogen_CC3(FC)_t-aug-cc-pVQZ.dat @@ -3,7 +3,7 @@ # code : Dalton # method : CC3(FC),t-aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/dinitrogen_CC3(Full)_aug-cc-pV5Z.dat b/static/data/abs/dinitrogen_CC3(Full)_aug-cc-pV5Z.dat index 128112ef..e2d03f9b 100644 --- a/static/data/abs/dinitrogen_CC3(Full)_aug-cc-pV5Z.dat +++ b/static/data/abs/dinitrogen_CC3(Full)_aug-cc-pV5Z.dat @@ -3,7 +3,7 @@ # code : Dalton # method : CC3(Full),aug-cc-pV5Z # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/dinitrogen_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/dinitrogen_CC3(Full)_aug-cc-pVQZ.dat index 27ff6f13..70347331 100644 --- a/static/data/abs/dinitrogen_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/dinitrogen_CC3(Full)_aug-cc-pVQZ.dat @@ -3,7 +3,7 @@ # code : Dalton # method : CC3(Full),aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/dinitrogen_CC3(Full)_d-aug-cc-pV5Z.dat b/static/data/abs/dinitrogen_CC3(Full)_d-aug-cc-pV5Z.dat index 533fc372..8f0796cf 100644 --- a/static/data/abs/dinitrogen_CC3(Full)_d-aug-cc-pV5Z.dat +++ b/static/data/abs/dinitrogen_CC3(Full)_d-aug-cc-pV5Z.dat @@ -3,7 +3,7 @@ # code : Dalton # method : CC3(Full),d-aug-cc-pV5Z # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/dinitrogen_CC3(Full)_d-aug-cc-pVQZ.dat b/static/data/abs/dinitrogen_CC3(Full)_d-aug-cc-pVQZ.dat index 175e2e9b..b8cc0f32 100644 --- a/static/data/abs/dinitrogen_CC3(Full)_d-aug-cc-pVQZ.dat +++ b/static/data/abs/dinitrogen_CC3(Full)_d-aug-cc-pVQZ.dat @@ -3,7 +3,7 @@ # code : Dalton # method : CC3(Full),d-aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/dinitrogen_CC3(Full)_t-aug-cc-pVQZ.dat b/static/data/abs/dinitrogen_CC3(Full)_t-aug-cc-pVQZ.dat index 70062494..5e6582b0 100644 --- a/static/data/abs/dinitrogen_CC3(Full)_t-aug-cc-pVQZ.dat +++ b/static/data/abs/dinitrogen_CC3(Full)_t-aug-cc-pVQZ.dat @@ -3,7 +3,7 @@ # code : Dalton # method : CC3(Full),t-aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/dinitrogen_CC3_6-31+G(d).dat b/static/data/abs/dinitrogen_CC3_6-31+G(d).dat index 1aabd0ef..c555a844 100644 --- a/static/data/abs/dinitrogen_CC3_6-31+G(d).dat +++ b/static/data/abs/dinitrogen_CC3_6-31+G(d).dat @@ -3,7 +3,7 @@ # code : # method : CC3,6-31+G(d) # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/dinitrogen_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/dinitrogen_CCSDR(3)_aug-cc-pVTZ.dat index 49cc3bb6..39e8ab16 100644 --- a/static/data/abs/dinitrogen_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/dinitrogen_CCSDR(3)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : MRCC # method : CCSDR(3),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/dinitrogen_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/dinitrogen_CCSDT-3_aug-cc-pVTZ.dat index a75467a5..6db9a3dc 100644 --- a/static/data/abs/dinitrogen_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/dinitrogen_CCSDT-3_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : MRCC # method : CCSDT-3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/dinitrogen_CCSDTQ_6-31+G(d).dat b/static/data/abs/dinitrogen_CCSDTQ_6-31+G(d).dat index a32e004f..a11224dc 100644 --- a/static/data/abs/dinitrogen_CCSDTQ_6-31+G(d).dat +++ b/static/data/abs/dinitrogen_CCSDTQ_6-31+G(d).dat @@ -3,7 +3,7 @@ # code : # method : CCSDTQ,6-31+G(d) # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/dinitrogen_CCSDT_6-31+G(d).dat b/static/data/abs/dinitrogen_CCSDT_6-31+G(d).dat index 7a73ebdc..a84045c7 100644 --- a/static/data/abs/dinitrogen_CCSDT_6-31+G(d).dat +++ b/static/data/abs/dinitrogen_CCSDT_6-31+G(d).dat @@ -3,7 +3,7 @@ # code : # method : CCSDT,6-31+G(d) # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/dinitrogen_CCSD_aug-cc-pVTZ.dat b/static/data/abs/dinitrogen_CCSD_aug-cc-pVTZ.dat index 0109d798..6dbf1b2c 100644 --- a/static/data/abs/dinitrogen_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/dinitrogen_CCSD_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : MRCC # method : CCSD,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/dinitrogen_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/dinitrogen_CIS(D)_aug-cc-pVTZ.dat index 27265253..f1882ea1 100644 --- a/static/data/abs/dinitrogen_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/dinitrogen_CIS(D)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : MRCC # method : CIS(D),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/dinitrogen_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/dinitrogen_STEOM-CCSD_aug-cc-pVTZ.dat index 768e2f75..aebd000b 100644 --- a/static/data/abs/dinitrogen_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/dinitrogen_STEOM-CCSD_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : MRCC # method : STEOM-CCSD,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/ethylene_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/ethylene_ADC(2)_aug-cc-pVTZ.dat index 38e74e5a..6e5bc1b1 100644 --- a/static/data/abs/ethylene_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/ethylene_ADC(2)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : MRCC # method : ADC(2),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/ethylene_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/ethylene_ADC(3)_aug-cc-pVTZ.dat index b3f86548..fe6958ce 100644 --- a/static/data/abs/ethylene_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/ethylene_ADC(3)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : MRCC # method : ADC(3),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/ethylene_CC2_aug-cc-pVTZ.dat b/static/data/abs/ethylene_CC2_aug-cc-pVTZ.dat index 60a21297..a1cdeda8 100644 --- a/static/data/abs/ethylene_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/ethylene_CC2_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : MRCC # method : CC2,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/ethylene_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/ethylene_CC3(FC)_aug-cc-pVDZ.dat index 12f7bf83..373cc092 100644 --- a/static/data/abs/ethylene_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/ethylene_CC3(FC)_aug-cc-pVDZ.dat @@ -3,7 +3,7 @@ # code : Dalton # method : CC3(FC),aug-cc-pVDZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/ethylene_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/ethylene_CC3(FC)_aug-cc-pVQZ.dat index a75e92db..fdd05fce 100644 --- a/static/data/abs/ethylene_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/ethylene_CC3(FC)_aug-cc-pVQZ.dat @@ -3,7 +3,7 @@ # code : Dalton # method : CC3(FC),aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/ethylene_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/ethylene_CC3(FC)_aug-cc-pVTZ.dat index dc33fddf..16584e77 100644 --- a/static/data/abs/ethylene_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/ethylene_CC3(FC)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : Dalton # method : CC3(FC),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/ethylene_CC3(FC)_d-aug-cc-pVQZ.dat b/static/data/abs/ethylene_CC3(FC)_d-aug-cc-pVQZ.dat index 6e57d96e..c92234ba 100644 --- a/static/data/abs/ethylene_CC3(FC)_d-aug-cc-pVQZ.dat +++ b/static/data/abs/ethylene_CC3(FC)_d-aug-cc-pVQZ.dat @@ -3,7 +3,7 @@ # code : Dalton # method : CC3(FC),d-aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/ethylene_CC3(Full)_aug-cc-pV5Z.dat b/static/data/abs/ethylene_CC3(Full)_aug-cc-pV5Z.dat index e9b1ec60..31963fc2 100644 --- a/static/data/abs/ethylene_CC3(Full)_aug-cc-pV5Z.dat +++ b/static/data/abs/ethylene_CC3(Full)_aug-cc-pV5Z.dat @@ -3,7 +3,7 @@ # code : Dalton # method : CC3(Full),aug-cc-pV5Z # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/ethylene_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/ethylene_CC3(Full)_aug-cc-pVQZ.dat index f13d5de5..0ebe16cc 100644 --- a/static/data/abs/ethylene_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/ethylene_CC3(Full)_aug-cc-pVQZ.dat @@ -3,7 +3,7 @@ # code : Dalton # method : CC3(Full),aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/ethylene_CC3(Full)_d-aug-cc-pV5Z.dat b/static/data/abs/ethylene_CC3(Full)_d-aug-cc-pV5Z.dat index e49dfd48..a46cf795 100644 --- a/static/data/abs/ethylene_CC3(Full)_d-aug-cc-pV5Z.dat +++ b/static/data/abs/ethylene_CC3(Full)_d-aug-cc-pV5Z.dat @@ -3,7 +3,7 @@ # code : Dalton # method : CC3(Full),d-aug-cc-pV5Z # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/ethylene_CC3(Full)_d-aug-cc-pVQZ.dat b/static/data/abs/ethylene_CC3(Full)_d-aug-cc-pVQZ.dat index 64de1a8f..cbfb59de 100644 --- a/static/data/abs/ethylene_CC3(Full)_d-aug-cc-pVQZ.dat +++ b/static/data/abs/ethylene_CC3(Full)_d-aug-cc-pVQZ.dat @@ -3,7 +3,7 @@ # code : Dalton # method : CC3(Full),d-aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/ethylene_CC3_6-31+G(d).dat b/static/data/abs/ethylene_CC3_6-31+G(d).dat index b419d19d..c4b551e1 100644 --- a/static/data/abs/ethylene_CC3_6-31+G(d).dat +++ b/static/data/abs/ethylene_CC3_6-31+G(d).dat @@ -3,7 +3,7 @@ # code : # method : CC3,6-31+G(d) # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/ethylene_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/ethylene_CCSDR(3)_aug-cc-pVTZ.dat index c81b33b7..e70ef166 100644 --- a/static/data/abs/ethylene_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/ethylene_CCSDR(3)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : MRCC # method : CCSDR(3),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/ethylene_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/ethylene_CCSDT-3_aug-cc-pVTZ.dat index 48e4cd2e..e80ce48b 100644 --- a/static/data/abs/ethylene_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/ethylene_CCSDT-3_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : MRCC # method : CCSDT-3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/ethylene_CCSDTQ_6-31+G(d).dat b/static/data/abs/ethylene_CCSDTQ_6-31+G(d).dat index 804a988e..ef181a6f 100644 --- a/static/data/abs/ethylene_CCSDTQ_6-31+G(d).dat +++ b/static/data/abs/ethylene_CCSDTQ_6-31+G(d).dat @@ -3,7 +3,7 @@ # code : # method : CCSDTQ,6-31+G(d) # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/ethylene_CCSDTQ_aug-cc-pVTZ.dat b/static/data/abs/ethylene_CCSDTQ_aug-cc-pVTZ.dat index 9e1089fc..60def2bd 100644 --- a/static/data/abs/ethylene_CCSDTQ_aug-cc-pVTZ.dat +++ b/static/data/abs/ethylene_CCSDTQ_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : MRCC # method : CCSDTQ,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/ethylene_CCSDT_6-31+G(d).dat b/static/data/abs/ethylene_CCSDT_6-31+G(d).dat index 3629313d..6890e521 100644 --- a/static/data/abs/ethylene_CCSDT_6-31+G(d).dat +++ b/static/data/abs/ethylene_CCSDT_6-31+G(d).dat @@ -3,7 +3,7 @@ # code : # method : CCSDT,6-31+G(d) # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/ethylene_CCSD_aug-cc-pVTZ.dat b/static/data/abs/ethylene_CCSD_aug-cc-pVTZ.dat index d0d19294..5eea492b 100644 --- a/static/data/abs/ethylene_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/ethylene_CCSD_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : MRCC # method : CCSD,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/ethylene_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/ethylene_CIS(D)_aug-cc-pVTZ.dat index 95150a60..2f6bd3d0 100644 --- a/static/data/abs/ethylene_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/ethylene_CIS(D)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : MRCC # method : CIS(D),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/ethylene_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/ethylene_STEOM-CCSD_aug-cc-pVTZ.dat index 0861e674..d19bbf0d 100644 --- a/static/data/abs/ethylene_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/ethylene_STEOM-CCSD_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : MRCC # method : STEOM-CCSD,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/f2bo_RO-CC3_aug-cc-pVTZ.dat b/static/data/abs/f2bo_RO-CC3_aug-cc-pVTZ.dat index b270e0c1..808a9935 100644 --- a/static/data/abs/f2bo_RO-CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/f2bo_RO-CC3_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : RO-CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/f2bo_RO-CCSD_aug-cc-pVTZ.dat b/static/data/abs/f2bo_RO-CCSD_aug-cc-pVTZ.dat index fb0d9f72..bbe596f8 100644 --- a/static/data/abs/f2bo_RO-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/f2bo_RO-CCSD_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : RO-CCSD,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/f2bo_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/f2bo_TBE(FC)_aug-cc-pVTZ.dat index cf7c4302..5e7b6e25 100644 --- a/static/data/abs/f2bo_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/f2bo_TBE(FC)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : TBE(FC),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/f2bo_U-CC3_aug-cc-pVTZ.dat b/static/data/abs/f2bo_U-CC3_aug-cc-pVTZ.dat index 330044aa..d8f69757 100644 --- a/static/data/abs/f2bo_U-CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/f2bo_U-CC3_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : U-CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/f2bo_U-CCSD_aug-cc-pVTZ.dat b/static/data/abs/f2bo_U-CCSD_aug-cc-pVTZ.dat index 2a3010b7..a5318578 100644 --- a/static/data/abs/f2bo_U-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/f2bo_U-CCSD_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : U-CCSD,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/f2bs_RO-CC3_aug-cc-pVTZ.dat b/static/data/abs/f2bs_RO-CC3_aug-cc-pVTZ.dat index f109c89d..82ce7cb7 100644 --- a/static/data/abs/f2bs_RO-CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/f2bs_RO-CC3_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : RO-CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/f2bs_RO-CCSD_aug-cc-pVTZ.dat b/static/data/abs/f2bs_RO-CCSD_aug-cc-pVTZ.dat index 3b4fb760..a831232e 100644 --- a/static/data/abs/f2bs_RO-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/f2bs_RO-CCSD_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : RO-CCSD,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/f2bs_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/f2bs_TBE(FC)_aug-cc-pVTZ.dat index 54471aab..aba9260f 100644 --- a/static/data/abs/f2bs_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/f2bs_TBE(FC)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : TBE(FC),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/f2bs_U-CC3_aug-cc-pVTZ.dat b/static/data/abs/f2bs_U-CC3_aug-cc-pVTZ.dat index b16ff01c..2a4a39cf 100644 --- a/static/data/abs/f2bs_U-CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/f2bs_U-CC3_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : U-CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/f2bs_U-CCSD_aug-cc-pVTZ.dat b/static/data/abs/f2bs_U-CCSD_aug-cc-pVTZ.dat index ee6bb877..dbbb52c9 100644 --- a/static/data/abs/f2bs_U-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/f2bs_U-CCSD_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : U-CCSD,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/formaldehyde_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/formaldehyde_ADC(2)_aug-cc-pVTZ.dat index 2e10de95..f458b325 100644 --- a/static/data/abs/formaldehyde_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/formaldehyde_ADC(2)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : MRCC # method : ADC(2),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/formaldehyde_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/formaldehyde_ADC(3)_aug-cc-pVTZ.dat index 14bea210..dc671154 100644 --- a/static/data/abs/formaldehyde_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/formaldehyde_ADC(3)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : MRCC # method : ADC(3),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/formaldehyde_CC2_aug-cc-pVTZ.dat b/static/data/abs/formaldehyde_CC2_aug-cc-pVTZ.dat index 226bb9f1..25a04253 100644 --- a/static/data/abs/formaldehyde_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/formaldehyde_CC2_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : MRCC # method : CC2,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/formaldehyde_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/formaldehyde_CC3(FC)_aug-cc-pVDZ.dat index 97156e46..10ff6abe 100644 --- a/static/data/abs/formaldehyde_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/formaldehyde_CC3(FC)_aug-cc-pVDZ.dat @@ -3,7 +3,7 @@ # code : Dalton # method : CC3(FC),aug-cc-pVDZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/formaldehyde_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/formaldehyde_CC3(FC)_aug-cc-pVQZ.dat index 4bd60100..39578c0b 100644 --- a/static/data/abs/formaldehyde_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/formaldehyde_CC3(FC)_aug-cc-pVQZ.dat @@ -3,7 +3,7 @@ # code : Dalton # method : CC3(FC),aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/formaldehyde_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/formaldehyde_CC3(FC)_aug-cc-pVTZ.dat index 75dbc4cf..e5eae089 100644 --- a/static/data/abs/formaldehyde_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/formaldehyde_CC3(FC)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : Dalton # method : CC3(FC),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/formaldehyde_CC3(FC)_d-aug-cc-pVQZ.dat b/static/data/abs/formaldehyde_CC3(FC)_d-aug-cc-pVQZ.dat index 2d8f4177..9adbced6 100644 --- a/static/data/abs/formaldehyde_CC3(FC)_d-aug-cc-pVQZ.dat +++ b/static/data/abs/formaldehyde_CC3(FC)_d-aug-cc-pVQZ.dat @@ -3,7 +3,7 @@ # code : Dalton # method : CC3(FC),d-aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/formaldehyde_CC3(Full)_aug-cc-pV5Z.dat b/static/data/abs/formaldehyde_CC3(Full)_aug-cc-pV5Z.dat index 8c59dd03..63e24e5e 100644 --- a/static/data/abs/formaldehyde_CC3(Full)_aug-cc-pV5Z.dat +++ b/static/data/abs/formaldehyde_CC3(Full)_aug-cc-pV5Z.dat @@ -3,7 +3,7 @@ # code : Dalton # method : CC3(Full),aug-cc-pV5Z # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/formaldehyde_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/formaldehyde_CC3(Full)_aug-cc-pVQZ.dat index 1d22ab7f..346963d4 100644 --- a/static/data/abs/formaldehyde_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/formaldehyde_CC3(Full)_aug-cc-pVQZ.dat @@ -3,7 +3,7 @@ # code : Dalton # method : CC3(Full),aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/formaldehyde_CC3(Full)_d-aug-cc-pV5Z.dat b/static/data/abs/formaldehyde_CC3(Full)_d-aug-cc-pV5Z.dat index 57abc210..e361902f 100644 --- a/static/data/abs/formaldehyde_CC3(Full)_d-aug-cc-pV5Z.dat +++ b/static/data/abs/formaldehyde_CC3(Full)_d-aug-cc-pV5Z.dat @@ -3,7 +3,7 @@ # code : Dalton # method : CC3(Full),d-aug-cc-pV5Z # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/formaldehyde_CC3(Full)_d-aug-cc-pVQZ.dat b/static/data/abs/formaldehyde_CC3(Full)_d-aug-cc-pVQZ.dat index ed1d4492..a763b241 100644 --- a/static/data/abs/formaldehyde_CC3(Full)_d-aug-cc-pVQZ.dat +++ b/static/data/abs/formaldehyde_CC3(Full)_d-aug-cc-pVQZ.dat @@ -3,7 +3,7 @@ # code : Dalton # method : CC3(Full),d-aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/formaldehyde_CC3_6-31+G(d).dat b/static/data/abs/formaldehyde_CC3_6-31+G(d).dat index 4a1c5aad..4ddb8a9c 100644 --- a/static/data/abs/formaldehyde_CC3_6-31+G(d).dat +++ b/static/data/abs/formaldehyde_CC3_6-31+G(d).dat @@ -3,7 +3,7 @@ # code : # method : CC3,6-31+G(d) # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/formaldehyde_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/formaldehyde_CCSDR(3)_aug-cc-pVTZ.dat index cb53033d..f6e1aeeb 100644 --- a/static/data/abs/formaldehyde_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/formaldehyde_CCSDR(3)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : MRCC # method : CCSDR(3),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/formaldehyde_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/formaldehyde_CCSDT-3_aug-cc-pVTZ.dat index 0e7d8783..2ae7e870 100644 --- a/static/data/abs/formaldehyde_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/formaldehyde_CCSDT-3_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : MRCC # method : CCSDT-3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/formaldehyde_CCSDTQ_6-31+G(d).dat b/static/data/abs/formaldehyde_CCSDTQ_6-31+G(d).dat index d5f6fe3f..090b3342 100644 --- a/static/data/abs/formaldehyde_CCSDTQ_6-31+G(d).dat +++ b/static/data/abs/formaldehyde_CCSDTQ_6-31+G(d).dat @@ -3,7 +3,7 @@ # code : # method : CCSDTQ,6-31+G(d) # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/formaldehyde_CCSDTQ_aug-cc-pVTZ.dat b/static/data/abs/formaldehyde_CCSDTQ_aug-cc-pVTZ.dat index 6683aebc..6dd8c07b 100644 --- a/static/data/abs/formaldehyde_CCSDTQ_aug-cc-pVTZ.dat +++ b/static/data/abs/formaldehyde_CCSDTQ_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : MRCC # method : CCSDTQ,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/formaldehyde_CCSDT_6-31+G(d).dat b/static/data/abs/formaldehyde_CCSDT_6-31+G(d).dat index 5a30f970..7daa1ffc 100644 --- a/static/data/abs/formaldehyde_CCSDT_6-31+G(d).dat +++ b/static/data/abs/formaldehyde_CCSDT_6-31+G(d).dat @@ -3,7 +3,7 @@ # code : # method : CCSDT,6-31+G(d) # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/formaldehyde_CCSD_aug-cc-pVTZ.dat b/static/data/abs/formaldehyde_CCSD_aug-cc-pVTZ.dat index 65e23dd7..e367225b 100644 --- a/static/data/abs/formaldehyde_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/formaldehyde_CCSD_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : MRCC # method : CCSD,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/formaldehyde_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/formaldehyde_CIS(D)_aug-cc-pVTZ.dat index da3bb31a..0cb29d90 100644 --- a/static/data/abs/formaldehyde_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/formaldehyde_CIS(D)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : MRCC # method : CIS(D),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/formaldehyde_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/formaldehyde_STEOM-CCSD_aug-cc-pVTZ.dat index a501ddf7..b5c8aeef 100644 --- a/static/data/abs/formaldehyde_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/formaldehyde_STEOM-CCSD_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : STEOM-CCSD,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/formamide_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/formamide_ADC(2)_aug-cc-pVTZ.dat index 9e184b95..842f8938 100644 --- a/static/data/abs/formamide_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/formamide_ADC(2)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : MRCC # method : ADC(2),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/formamide_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/formamide_ADC(3)_aug-cc-pVTZ.dat index 4c865125..e6834a93 100644 --- a/static/data/abs/formamide_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/formamide_ADC(3)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : MRCC # method : ADC(3),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/formamide_CC2_aug-cc-pVTZ.dat b/static/data/abs/formamide_CC2_aug-cc-pVTZ.dat index e73fc6a9..3207cf11 100644 --- a/static/data/abs/formamide_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/formamide_CC2_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : MRCC # method : CC2,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/formamide_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/formamide_CC3(FC)_aug-cc-pVDZ.dat index e56e4712..7feddec7 100644 --- a/static/data/abs/formamide_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/formamide_CC3(FC)_aug-cc-pVDZ.dat @@ -3,7 +3,7 @@ # code : Dalton # method : CC3(FC),aug-cc-pVDZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/formamide_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/formamide_CC3(FC)_aug-cc-pVQZ.dat index 60ba3c30..4f2a32c4 100644 --- a/static/data/abs/formamide_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/formamide_CC3(FC)_aug-cc-pVQZ.dat @@ -3,7 +3,7 @@ # code : Dalton # method : CC3(FC),aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/formamide_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/formamide_CC3(FC)_aug-cc-pVTZ.dat index 54a03617..973d03fc 100644 --- a/static/data/abs/formamide_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/formamide_CC3(FC)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : Dalton # method : CC3(FC),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/formamide_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/formamide_CC3(Full)_aug-cc-pVQZ.dat index bff67e9b..a123aa8b 100644 --- a/static/data/abs/formamide_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/formamide_CC3(Full)_aug-cc-pVQZ.dat @@ -3,7 +3,7 @@ # code : Dalton # method : CC3(Full),aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/formamide_CC3_6-31+G(d).dat b/static/data/abs/formamide_CC3_6-31+G(d).dat index cf9e7a40..2c3db4fa 100644 --- a/static/data/abs/formamide_CC3_6-31+G(d).dat +++ b/static/data/abs/formamide_CC3_6-31+G(d).dat @@ -3,7 +3,7 @@ # code : # method : CC3,6-31+G(d) # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/formamide_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/formamide_CCSDR(3)_aug-cc-pVTZ.dat index d73f54cf..29103916 100644 --- a/static/data/abs/formamide_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/formamide_CCSDR(3)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : MRCC # method : CCSDR(3),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/formamide_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/formamide_CCSDT-3_aug-cc-pVTZ.dat index 73c5182f..98111e12 100644 --- a/static/data/abs/formamide_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/formamide_CCSDT-3_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : MRCC # method : CCSDT-3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/formamide_CCSDT_6-31+G(d).dat b/static/data/abs/formamide_CCSDT_6-31+G(d).dat index c733dc22..d6965359 100644 --- a/static/data/abs/formamide_CCSDT_6-31+G(d).dat +++ b/static/data/abs/formamide_CCSDT_6-31+G(d).dat @@ -3,7 +3,7 @@ # code : # method : CCSDT,6-31+G(d) # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/formamide_CCSD_aug-cc-pVTZ.dat b/static/data/abs/formamide_CCSD_aug-cc-pVTZ.dat index 5b092dfa..fcb3fa26 100644 --- a/static/data/abs/formamide_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/formamide_CCSD_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : MRCC # method : CCSD,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/formamide_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/formamide_CIS(D)_aug-cc-pVTZ.dat index 55bbf581..622a034d 100644 --- a/static/data/abs/formamide_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/formamide_CIS(D)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : MRCC # method : CIS(D),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/formamide_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/formamide_STEOM-CCSD_aug-cc-pVTZ.dat index d324040b..05ad1609 100644 --- a/static/data/abs/formamide_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/formamide_STEOM-CCSD_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : MRCC # method : STEOM-CCSD,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/formylfluoride_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/formylfluoride_ADC(2)_aug-cc-pVTZ.dat index b6e797f6..315890bd 100644 --- a/static/data/abs/formylfluoride_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/formylfluoride_ADC(2)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : ADC(2),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/formylfluoride_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/abs/formylfluoride_ADC(2.5)_aug-cc-pVTZ.dat index 7d8cbfcc..0a8c5600 100644 --- a/static/data/abs/formylfluoride_ADC(2.5)_aug-cc-pVTZ.dat +++ b/static/data/abs/formylfluoride_ADC(2.5)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : ADC(2.5),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/formylfluoride_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/formylfluoride_ADC(3)_aug-cc-pVTZ.dat index 4393111b..f6ed44de 100644 --- a/static/data/abs/formylfluoride_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/formylfluoride_ADC(3)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : ADC(3),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/formylfluoride_CC2_aug-cc-pVTZ.dat b/static/data/abs/formylfluoride_CC2_aug-cc-pVTZ.dat index 414bb98d..15df0e20 100644 --- a/static/data/abs/formylfluoride_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/formylfluoride_CC2_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CC2,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/formylfluoride_CC3(FC)_6-31+G(d).dat b/static/data/abs/formylfluoride_CC3(FC)_6-31+G(d).dat index b234cb9f..51191e2e 100644 --- a/static/data/abs/formylfluoride_CC3(FC)_6-31+G(d).dat +++ b/static/data/abs/formylfluoride_CC3(FC)_6-31+G(d).dat @@ -3,7 +3,7 @@ # code : # method : CC3(FC),6-31+G(d) # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/formylfluoride_CC3(FC)_aug-cc-pV5Z.dat b/static/data/abs/formylfluoride_CC3(FC)_aug-cc-pV5Z.dat index ced559f0..d62cd91c 100644 --- a/static/data/abs/formylfluoride_CC3(FC)_aug-cc-pV5Z.dat +++ b/static/data/abs/formylfluoride_CC3(FC)_aug-cc-pV5Z.dat @@ -3,7 +3,7 @@ # code : # method : CC3(FC),aug-cc-pV5Z # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/formylfluoride_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/formylfluoride_CC3(FC)_aug-cc-pVDZ.dat index b1e87d50..f70178a0 100644 --- a/static/data/abs/formylfluoride_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/formylfluoride_CC3(FC)_aug-cc-pVDZ.dat @@ -3,7 +3,7 @@ # code : # method : CC3(FC),aug-cc-pVDZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/formylfluoride_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/formylfluoride_CC3(FC)_aug-cc-pVQZ.dat index 68f1ef46..42394f42 100644 --- a/static/data/abs/formylfluoride_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/formylfluoride_CC3(FC)_aug-cc-pVQZ.dat @@ -3,7 +3,7 @@ # code : # method : CC3(FC),aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/formylfluoride_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/formylfluoride_CC3(FC)_aug-cc-pVTZ.dat index c3e7e47f..97acddf8 100644 --- a/static/data/abs/formylfluoride_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/formylfluoride_CC3(FC)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CC3(FC),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/formylfluoride_CC3(Full)_aug-cc-pCVQZ.dat b/static/data/abs/formylfluoride_CC3(Full)_aug-cc-pCVQZ.dat index 2beffaad..5251fab6 100644 --- a/static/data/abs/formylfluoride_CC3(Full)_aug-cc-pCVQZ.dat +++ b/static/data/abs/formylfluoride_CC3(Full)_aug-cc-pCVQZ.dat @@ -3,7 +3,7 @@ # code : # method : CC3(Full),aug-cc-pCVQZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/formylfluoride_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/formylfluoride_CC3(Full)_aug-cc-pVQZ.dat index 7fdfe1ea..d2006bf8 100644 --- a/static/data/abs/formylfluoride_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/formylfluoride_CC3(Full)_aug-cc-pVQZ.dat @@ -3,7 +3,7 @@ # code : # method : CC3(Full),aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/formylfluoride_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/formylfluoride_CCSDR(3)_aug-cc-pVTZ.dat index 4f51f65d..8230feaa 100644 --- a/static/data/abs/formylfluoride_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/formylfluoride_CCSDR(3)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CCSDR(3),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/formylfluoride_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/formylfluoride_CCSDT-3_aug-cc-pVTZ.dat index ad71569e..e5921b8f 100644 --- a/static/data/abs/formylfluoride_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/formylfluoride_CCSDT-3_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CCSDT-3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/formylfluoride_CCSD_aug-cc-pVTZ.dat b/static/data/abs/formylfluoride_CCSD_aug-cc-pVTZ.dat index a739e593..2149b1a6 100644 --- a/static/data/abs/formylfluoride_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/formylfluoride_CCSD_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CCSD,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/formylfluoride_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/formylfluoride_CIS(D)_aug-cc-pVTZ.dat index f45d9f7c..67460db7 100644 --- a/static/data/abs/formylfluoride_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/formylfluoride_CIS(D)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CIS(D),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/formylfluoride_EOM-MP2_aug-cc-pVTZ.dat b/static/data/abs/formylfluoride_EOM-MP2_aug-cc-pVTZ.dat index 5ae6e03c..a2e34b3e 100644 --- a/static/data/abs/formylfluoride_EOM-MP2_aug-cc-pVTZ.dat +++ b/static/data/abs/formylfluoride_EOM-MP2_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : EOM-MP2,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/formylfluoride_SCS-CC2 [TM]_aug-cc-pVTZ.dat b/static/data/abs/formylfluoride_SCS-CC2 [TM]_aug-cc-pVTZ.dat index d1ab80d7..db4fe081 100644 --- a/static/data/abs/formylfluoride_SCS-CC2 [TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/formylfluoride_SCS-CC2 [TM]_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : SCS-CC2 [TM],aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/formylfluoride_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat b/static/data/abs/formylfluoride_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat index e05dcff5..6d6ff4ad 100644 --- a/static/data/abs/formylfluoride_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat +++ b/static/data/abs/formylfluoride_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : SOS-ADC(2) [QM],aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/formylfluoride_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat b/static/data/abs/formylfluoride_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat index 2a13b9b0..ae0841c2 100644 --- a/static/data/abs/formylfluoride_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/formylfluoride_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : SOS-ADC(2) [TM],aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/formylfluoride_SOS-CC2 [TM]_aug-cc-pVTZ.dat b/static/data/abs/formylfluoride_SOS-CC2 [TM]_aug-cc-pVTZ.dat index a0e9075d..544e650b 100644 --- a/static/data/abs/formylfluoride_SOS-CC2 [TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/formylfluoride_SOS-CC2 [TM]_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : SOS-CC2 [TM],aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/formylfluoride_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/formylfluoride_STEOM-CCSD_aug-cc-pVTZ.dat index 1e440e13..379e7d66 100644 --- a/static/data/abs/formylfluoride_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/formylfluoride_STEOM-CCSD_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : STEOM-CCSD,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/furan_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/furan_ADC(2)_aug-cc-pVTZ.dat index 7192369d..51fb491d 100644 --- a/static/data/abs/furan_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/furan_ADC(2)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : Q-Chem # method : ADC(2),aug-cc-pVTZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/furan_CC2_aug-cc-pVTZ.dat b/static/data/abs/furan_CC2_aug-cc-pVTZ.dat index 89020eb2..359d880f 100644 --- a/static/data/abs/furan_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/furan_CC2_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : Dalton # method : CC2,aug-cc-pVTZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/furan_CC3(FC)_6-31+G(d).dat b/static/data/abs/furan_CC3(FC)_6-31+G(d).dat index ce360b74..e59426ac 100644 --- a/static/data/abs/furan_CC3(FC)_6-31+G(d).dat +++ b/static/data/abs/furan_CC3(FC)_6-31+G(d).dat @@ -3,7 +3,7 @@ # code : CFOUR # method : CC3(FC),6-31+G(d) # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/furan_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/furan_CC3(FC)_aug-cc-pVDZ.dat index 6a71ad78..f850aac2 100644 --- a/static/data/abs/furan_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/furan_CC3(FC)_aug-cc-pVDZ.dat @@ -3,7 +3,7 @@ # code : CFOUR # method : CC3(FC),aug-cc-pVDZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/furan_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/furan_CC3(FC)_aug-cc-pVQZ.dat index 149e46a2..893cbdca 100644 --- a/static/data/abs/furan_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/furan_CC3(FC)_aug-cc-pVQZ.dat @@ -3,7 +3,7 @@ # code : CFOUR # method : CC3(FC),aug-cc-pVQZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/furan_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/furan_CC3(FC)_aug-cc-pVTZ.dat index 07b17531..8d4beec8 100644 --- a/static/data/abs/furan_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/furan_CC3(FC)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : CFOUR # method : CC3(FC),aug-cc-pVTZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/furan_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/furan_CC3(Full)_aug-cc-pVQZ.dat index 2b1b4061..31b18045 100644 --- a/static/data/abs/furan_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/furan_CC3(Full)_aug-cc-pVQZ.dat @@ -3,7 +3,7 @@ # code : CFOUR # method : CC3(Full),aug-cc-pVQZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/furan_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/furan_CCSDR(3)_aug-cc-pVTZ.dat index 6de02d63..d3e26251 100644 --- a/static/data/abs/furan_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/furan_CCSDR(3)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : Dalton # method : CCSDR(3),aug-cc-pVTZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/furan_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/furan_CCSDT-3_aug-cc-pVTZ.dat index 614720be..68337ecb 100644 --- a/static/data/abs/furan_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/furan_CCSDT-3_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : CFOUR # method : CCSDT-3,aug-cc-pVTZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/furan_CCSD_aug-cc-pVTZ.dat b/static/data/abs/furan_CCSD_aug-cc-pVTZ.dat index fb2fa238..d5e031a5 100644 --- a/static/data/abs/furan_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/furan_CCSD_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : Dalton # method : CCSD,aug-cc-pVTZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/furan_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/furan_CIS(D)_aug-cc-pVTZ.dat index 372e59fd..fe8b0b5c 100644 --- a/static/data/abs/furan_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/furan_CIS(D)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : Gaussian # method : CIS(D),aug-cc-pVTZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/furan_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/furan_STEOM-CCSD_aug-cc-pVTZ.dat index 2ebefcff..5e7ef206 100644 --- a/static/data/abs/furan_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/furan_STEOM-CCSD_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : ORCA # method : STEOM-CCSD,aug-cc-pVTZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/glyoxal_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/glyoxal_ADC(2)_aug-cc-pVTZ.dat index f2323122..54035901 100644 --- a/static/data/abs/glyoxal_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/glyoxal_ADC(2)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : Q-Chem # method : ADC(2),aug-cc-pVTZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/glyoxal_CC2_aug-cc-pVTZ.dat b/static/data/abs/glyoxal_CC2_aug-cc-pVTZ.dat index 4f7ca608..1bb1f5d9 100644 --- a/static/data/abs/glyoxal_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/glyoxal_CC2_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : Dalton # method : CC2,aug-cc-pVTZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/glyoxal_CC3(FC)_6-31+G(d).dat b/static/data/abs/glyoxal_CC3(FC)_6-31+G(d).dat index 283bdcf5..14e60c17 100644 --- a/static/data/abs/glyoxal_CC3(FC)_6-31+G(d).dat +++ b/static/data/abs/glyoxal_CC3(FC)_6-31+G(d).dat @@ -3,7 +3,7 @@ # code : CFOUR # method : CC3(FC),6-31+G(d) # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/glyoxal_CC3(FC)_aug-cc-pV5Z.dat b/static/data/abs/glyoxal_CC3(FC)_aug-cc-pV5Z.dat index e6a1aa78..48be4c5b 100644 --- a/static/data/abs/glyoxal_CC3(FC)_aug-cc-pV5Z.dat +++ b/static/data/abs/glyoxal_CC3(FC)_aug-cc-pV5Z.dat @@ -3,7 +3,7 @@ # code : CFOUR # method : CC3(FC),aug-cc-pV5Z # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/glyoxal_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/glyoxal_CC3(FC)_aug-cc-pVDZ.dat index 60a75266..91601c4c 100644 --- a/static/data/abs/glyoxal_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/glyoxal_CC3(FC)_aug-cc-pVDZ.dat @@ -3,7 +3,7 @@ # code : CFOUR # method : CC3(FC),aug-cc-pVDZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/glyoxal_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/glyoxal_CC3(FC)_aug-cc-pVQZ.dat index c7169bd1..0aa63f61 100644 --- a/static/data/abs/glyoxal_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/glyoxal_CC3(FC)_aug-cc-pVQZ.dat @@ -3,7 +3,7 @@ # code : CFOUR # method : CC3(FC),aug-cc-pVQZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/glyoxal_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/glyoxal_CC3(FC)_aug-cc-pVTZ.dat index 0f6182dc..203fbe2b 100644 --- a/static/data/abs/glyoxal_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/glyoxal_CC3(FC)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : CFOUR # method : CC3(FC),aug-cc-pVTZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/glyoxal_CC3(FC)_d-aug-cc-pVQZ.dat b/static/data/abs/glyoxal_CC3(FC)_d-aug-cc-pVQZ.dat index 0cd9aa8e..4847b4e5 100644 --- a/static/data/abs/glyoxal_CC3(FC)_d-aug-cc-pVQZ.dat +++ b/static/data/abs/glyoxal_CC3(FC)_d-aug-cc-pVQZ.dat @@ -3,7 +3,7 @@ # code : CFOUR # method : CC3(FC),d-aug-cc-pVQZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/glyoxal_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/glyoxal_CC3(Full)_aug-cc-pVQZ.dat index 2dab167a..e1c4d502 100644 --- a/static/data/abs/glyoxal_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/glyoxal_CC3(Full)_aug-cc-pVQZ.dat @@ -3,7 +3,7 @@ # code : CFOUR # method : CC3(Full),aug-cc-pVQZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/glyoxal_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/glyoxal_CCSDR(3)_aug-cc-pVTZ.dat index 7607f738..1f50c816 100644 --- a/static/data/abs/glyoxal_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/glyoxal_CCSDR(3)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : Dalton # method : CCSDR(3),aug-cc-pVTZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/glyoxal_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/glyoxal_CCSDT-3_aug-cc-pVTZ.dat index 88e8d046..96f52c33 100644 --- a/static/data/abs/glyoxal_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/glyoxal_CCSDT-3_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : CFOUR # method : CCSDT-3,aug-cc-pVTZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/glyoxal_CCSD_aug-cc-pVTZ.dat b/static/data/abs/glyoxal_CCSD_aug-cc-pVTZ.dat index 7d0e36ed..abb2df9e 100644 --- a/static/data/abs/glyoxal_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/glyoxal_CCSD_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : Dalton # method : CCSD,aug-cc-pVTZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/glyoxal_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/glyoxal_CIS(D)_aug-cc-pVTZ.dat index 35760d58..5b887b06 100644 --- a/static/data/abs/glyoxal_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/glyoxal_CIS(D)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : Gaussian # method : CIS(D),aug-cc-pVTZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/glyoxal_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/glyoxal_STEOM-CCSD_aug-cc-pVTZ.dat index 1a9bf908..2ca8e0e4 100644 --- a/static/data/abs/glyoxal_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/glyoxal_STEOM-CCSD_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : ORCA # method : STEOM-CCSD,aug-cc-pVTZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/h2bo_RO-CC3_aug-cc-pVTZ.dat b/static/data/abs/h2bo_RO-CC3_aug-cc-pVTZ.dat index 956b9bf2..a774aa06 100644 --- a/static/data/abs/h2bo_RO-CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/h2bo_RO-CC3_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : RO-CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/h2bo_RO-CCSD_aug-cc-pVTZ.dat b/static/data/abs/h2bo_RO-CCSD_aug-cc-pVTZ.dat index cbe52b66..d2727314 100644 --- a/static/data/abs/h2bo_RO-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/h2bo_RO-CCSD_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : RO-CCSD,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/h2bo_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/h2bo_TBE(FC)_aug-cc-pVTZ.dat index ef63f272..f9d177ab 100644 --- a/static/data/abs/h2bo_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/h2bo_TBE(FC)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : TBE(FC),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/h2bo_U-CC3_aug-cc-pVTZ.dat b/static/data/abs/h2bo_U-CC3_aug-cc-pVTZ.dat index 54c9bb09..d6e05280 100644 --- a/static/data/abs/h2bo_U-CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/h2bo_U-CC3_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : U-CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/h2bo_U-CCSD_aug-cc-pVTZ.dat b/static/data/abs/h2bo_U-CCSD_aug-cc-pVTZ.dat index 2e9a82fd..d33e619d 100644 --- a/static/data/abs/h2bo_U-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/h2bo_U-CCSD_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : U-CCSD,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/h2po_RO-CC3_aug-cc-pVTZ.dat b/static/data/abs/h2po_RO-CC3_aug-cc-pVTZ.dat index f10e49d8..3028ebd8 100644 --- a/static/data/abs/h2po_RO-CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/h2po_RO-CC3_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : RO-CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/h2po_RO-CCSD_aug-cc-pVTZ.dat b/static/data/abs/h2po_RO-CCSD_aug-cc-pVTZ.dat index 6addce24..0fa54a37 100644 --- a/static/data/abs/h2po_RO-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/h2po_RO-CCSD_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : RO-CCSD,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/h2po_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/h2po_TBE(FC)_aug-cc-pVTZ.dat index cc18057e..6f775bc5 100644 --- a/static/data/abs/h2po_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/h2po_TBE(FC)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : TBE(FC),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/h2po_U-CC3_aug-cc-pVTZ.dat b/static/data/abs/h2po_U-CC3_aug-cc-pVTZ.dat index 82a3436a..80814304 100644 --- a/static/data/abs/h2po_U-CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/h2po_U-CC3_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : U-CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/h2po_U-CCSD_aug-cc-pVTZ.dat b/static/data/abs/h2po_U-CCSD_aug-cc-pVTZ.dat index 4953ed4e..547798bc 100644 --- a/static/data/abs/h2po_U-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/h2po_U-CCSD_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : U-CCSD,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/h2ps_RO-CC3_aug-cc-pVTZ.dat b/static/data/abs/h2ps_RO-CC3_aug-cc-pVTZ.dat index cdb63722..3af86ac2 100644 --- a/static/data/abs/h2ps_RO-CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/h2ps_RO-CC3_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : RO-CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/h2ps_RO-CCSD_aug-cc-pVTZ.dat b/static/data/abs/h2ps_RO-CCSD_aug-cc-pVTZ.dat index 830c2c1f..d1e9aeca 100644 --- a/static/data/abs/h2ps_RO-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/h2ps_RO-CCSD_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : RO-CCSD,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/h2ps_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/h2ps_TBE(FC)_aug-cc-pVTZ.dat index 423a0020..1f9ef0e5 100644 --- a/static/data/abs/h2ps_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/h2ps_TBE(FC)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : TBE(FC),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/h2ps_U-CC3_aug-cc-pVTZ.dat b/static/data/abs/h2ps_U-CC3_aug-cc-pVTZ.dat index 51571909..c69bb01e 100644 --- a/static/data/abs/h2ps_U-CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/h2ps_U-CC3_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : U-CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/h2ps_U-CCSD_aug-cc-pVTZ.dat b/static/data/abs/h2ps_U-CCSD_aug-cc-pVTZ.dat index 1fb4b976..211a9aff 100644 --- a/static/data/abs/h2ps_U-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/h2ps_U-CCSD_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : U-CCSD,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/hccl_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/hccl_ADC(2)_aug-cc-pVTZ.dat index 366b2358..09f6ebad 100644 --- a/static/data/abs/hccl_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/hccl_ADC(2)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : ADC(2),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/hccl_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/abs/hccl_ADC(2.5)_aug-cc-pVTZ.dat index 48d2b048..afb35f88 100644 --- a/static/data/abs/hccl_ADC(2.5)_aug-cc-pVTZ.dat +++ b/static/data/abs/hccl_ADC(2.5)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : ADC(2.5),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/hccl_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/hccl_ADC(3)_aug-cc-pVTZ.dat index 07fec80e..8108b3dc 100644 --- a/static/data/abs/hccl_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/hccl_ADC(3)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : ADC(3),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/hccl_CC2_aug-cc-pVTZ.dat b/static/data/abs/hccl_CC2_aug-cc-pVTZ.dat index bb49af4c..94552042 100644 --- a/static/data/abs/hccl_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/hccl_CC2_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CC2,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/hccl_CC3(FC)_6-31+G(d).dat b/static/data/abs/hccl_CC3(FC)_6-31+G(d).dat index 41cd8dd8..18335d91 100644 --- a/static/data/abs/hccl_CC3(FC)_6-31+G(d).dat +++ b/static/data/abs/hccl_CC3(FC)_6-31+G(d).dat @@ -3,7 +3,7 @@ # code : # method : CC3(FC),6-31+G(d) # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/hccl_CC3(FC)_aug-cc-pV5Z.dat b/static/data/abs/hccl_CC3(FC)_aug-cc-pV5Z.dat index 5d34cdcc..f73a17bf 100644 --- a/static/data/abs/hccl_CC3(FC)_aug-cc-pV5Z.dat +++ b/static/data/abs/hccl_CC3(FC)_aug-cc-pV5Z.dat @@ -3,7 +3,7 @@ # code : # method : CC3(FC),aug-cc-pV5Z # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/hccl_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/hccl_CC3(FC)_aug-cc-pVDZ.dat index 2490f6c8..ad0b9a77 100644 --- a/static/data/abs/hccl_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/hccl_CC3(FC)_aug-cc-pVDZ.dat @@ -3,7 +3,7 @@ # code : # method : CC3(FC),aug-cc-pVDZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/hccl_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/hccl_CC3(FC)_aug-cc-pVQZ.dat index b963a0f7..8819892e 100644 --- a/static/data/abs/hccl_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/hccl_CC3(FC)_aug-cc-pVQZ.dat @@ -3,7 +3,7 @@ # code : # method : CC3(FC),aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/hccl_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/hccl_CC3(FC)_aug-cc-pVTZ.dat index 0460a621..57a527f1 100644 --- a/static/data/abs/hccl_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/hccl_CC3(FC)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CC3(FC),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/hccl_CC3(Full)_aug-cc-pCVQZ.dat b/static/data/abs/hccl_CC3(Full)_aug-cc-pCVQZ.dat index 20372b4b..b4b3ae5a 100644 --- a/static/data/abs/hccl_CC3(Full)_aug-cc-pCVQZ.dat +++ b/static/data/abs/hccl_CC3(Full)_aug-cc-pCVQZ.dat @@ -3,7 +3,7 @@ # code : # method : CC3(Full),aug-cc-pCVQZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/hccl_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/hccl_CC3(Full)_aug-cc-pVQZ.dat index 17a6a11f..b7bcb20d 100644 --- a/static/data/abs/hccl_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/hccl_CC3(Full)_aug-cc-pVQZ.dat @@ -3,7 +3,7 @@ # code : # method : CC3(Full),aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/hccl_CC3(SC)_aug-cc-pVQZ.dat b/static/data/abs/hccl_CC3(SC)_aug-cc-pVQZ.dat index 547d4128..fa7da6a3 100644 --- a/static/data/abs/hccl_CC3(SC)_aug-cc-pVQZ.dat +++ b/static/data/abs/hccl_CC3(SC)_aug-cc-pVQZ.dat @@ -3,7 +3,7 @@ # code : # method : CC3(SC),aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/hccl_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/hccl_CCSDR(3)_aug-cc-pVTZ.dat index 823af0e1..7e913dc1 100644 --- a/static/data/abs/hccl_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/hccl_CCSDR(3)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CCSDR(3),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/hccl_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/hccl_CCSDT-3_aug-cc-pVTZ.dat index 8f766c5d..26af15b2 100644 --- a/static/data/abs/hccl_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/hccl_CCSDT-3_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CCSDT-3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/hccl_CCSD_aug-cc-pVTZ.dat b/static/data/abs/hccl_CCSD_aug-cc-pVTZ.dat index 2e562eb2..b24ae482 100644 --- a/static/data/abs/hccl_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/hccl_CCSD_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CCSD,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/hccl_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/hccl_CIS(D)_aug-cc-pVTZ.dat index 2a61a145..50d7a4e6 100644 --- a/static/data/abs/hccl_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/hccl_CIS(D)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CIS(D),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/hccl_EOM-MP2_aug-cc-pVTZ.dat b/static/data/abs/hccl_EOM-MP2_aug-cc-pVTZ.dat index b04d55ee..a0dad9f9 100644 --- a/static/data/abs/hccl_EOM-MP2_aug-cc-pVTZ.dat +++ b/static/data/abs/hccl_EOM-MP2_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : EOM-MP2,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/hccl_SCS-CC2 [TM]_aug-cc-pVTZ.dat b/static/data/abs/hccl_SCS-CC2 [TM]_aug-cc-pVTZ.dat index 87245d01..f2ac07d1 100644 --- a/static/data/abs/hccl_SCS-CC2 [TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/hccl_SCS-CC2 [TM]_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : SCS-CC2 [TM],aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/hccl_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat b/static/data/abs/hccl_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat index 0f0a965e..fa1df248 100644 --- a/static/data/abs/hccl_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat +++ b/static/data/abs/hccl_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : SOS-ADC(2) [QM],aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/hccl_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat b/static/data/abs/hccl_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat index 0adedf36..16c0ad65 100644 --- a/static/data/abs/hccl_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/hccl_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : SOS-ADC(2) [TM],aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/hccl_SOS-CC2 [TM]_aug-cc-pVTZ.dat b/static/data/abs/hccl_SOS-CC2 [TM]_aug-cc-pVTZ.dat index 4cd5e1bc..734927b5 100644 --- a/static/data/abs/hccl_SOS-CC2 [TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/hccl_SOS-CC2 [TM]_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : SOS-CC2 [TM],aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/hccl_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/hccl_STEOM-CCSD_aug-cc-pVTZ.dat index 65e1e797..22e136b8 100644 --- a/static/data/abs/hccl_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/hccl_STEOM-CCSD_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : STEOM-CCSD,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/hcf_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/hcf_ADC(2)_aug-cc-pVTZ.dat index 033ad095..f948d6d6 100644 --- a/static/data/abs/hcf_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/hcf_ADC(2)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : ADC(2),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/hcf_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/abs/hcf_ADC(2.5)_aug-cc-pVTZ.dat index 7145d976..053fed85 100644 --- a/static/data/abs/hcf_ADC(2.5)_aug-cc-pVTZ.dat +++ b/static/data/abs/hcf_ADC(2.5)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : ADC(2.5),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/hcf_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/hcf_ADC(3)_aug-cc-pVTZ.dat index 6a904101..7ecb2b93 100644 --- a/static/data/abs/hcf_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/hcf_ADC(3)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : ADC(3),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/hcf_CC2_aug-cc-pVTZ.dat b/static/data/abs/hcf_CC2_aug-cc-pVTZ.dat index 31b26712..d065a700 100644 --- a/static/data/abs/hcf_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/hcf_CC2_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CC2,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/hcf_CC3(FC)_6-31+G(d).dat b/static/data/abs/hcf_CC3(FC)_6-31+G(d).dat index 51d2ff72..b8f1bdc0 100644 --- a/static/data/abs/hcf_CC3(FC)_6-31+G(d).dat +++ b/static/data/abs/hcf_CC3(FC)_6-31+G(d).dat @@ -3,7 +3,7 @@ # code : # method : CC3(FC),6-31+G(d) # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/hcf_CC3(FC)_aug-cc-pV5Z.dat b/static/data/abs/hcf_CC3(FC)_aug-cc-pV5Z.dat index 61a2a951..1c37334f 100644 --- a/static/data/abs/hcf_CC3(FC)_aug-cc-pV5Z.dat +++ b/static/data/abs/hcf_CC3(FC)_aug-cc-pV5Z.dat @@ -3,7 +3,7 @@ # code : # method : CC3(FC),aug-cc-pV5Z # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/hcf_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/hcf_CC3(FC)_aug-cc-pVDZ.dat index f1364377..a310c01f 100644 --- a/static/data/abs/hcf_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/hcf_CC3(FC)_aug-cc-pVDZ.dat @@ -3,7 +3,7 @@ # code : # method : CC3(FC),aug-cc-pVDZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/hcf_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/hcf_CC3(FC)_aug-cc-pVQZ.dat index 75fc51a6..457897c5 100644 --- a/static/data/abs/hcf_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/hcf_CC3(FC)_aug-cc-pVQZ.dat @@ -3,7 +3,7 @@ # code : # method : CC3(FC),aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/hcf_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/hcf_CC3(FC)_aug-cc-pVTZ.dat index 84eb3093..8ee64cc6 100644 --- a/static/data/abs/hcf_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/hcf_CC3(FC)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CC3(FC),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/hcf_CC3(Full)_aug-cc-pCVQZ.dat b/static/data/abs/hcf_CC3(Full)_aug-cc-pCVQZ.dat index 8c0be8df..ea7b6b6c 100644 --- a/static/data/abs/hcf_CC3(Full)_aug-cc-pCVQZ.dat +++ b/static/data/abs/hcf_CC3(Full)_aug-cc-pCVQZ.dat @@ -3,7 +3,7 @@ # code : # method : CC3(Full),aug-cc-pCVQZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/hcf_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/hcf_CC3(Full)_aug-cc-pVQZ.dat index 5c8c2122..ec22e2c1 100644 --- a/static/data/abs/hcf_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/hcf_CC3(Full)_aug-cc-pVQZ.dat @@ -3,7 +3,7 @@ # code : # method : CC3(Full),aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/hcf_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/hcf_CCSDR(3)_aug-cc-pVTZ.dat index 4627fd62..ee43a77a 100644 --- a/static/data/abs/hcf_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/hcf_CCSDR(3)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CCSDR(3),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/hcf_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/hcf_CCSDT-3_aug-cc-pVTZ.dat index fad76d80..10aec606 100644 --- a/static/data/abs/hcf_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/hcf_CCSDT-3_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CCSDT-3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/hcf_CCSD_aug-cc-pVTZ.dat b/static/data/abs/hcf_CCSD_aug-cc-pVTZ.dat index d51cd7f0..09de7b53 100644 --- a/static/data/abs/hcf_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/hcf_CCSD_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CCSD,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/hcf_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/hcf_CIS(D)_aug-cc-pVTZ.dat index 1e9394ba..ed68dd11 100644 --- a/static/data/abs/hcf_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/hcf_CIS(D)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CIS(D),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/hcf_EOM-MP2_aug-cc-pVTZ.dat b/static/data/abs/hcf_EOM-MP2_aug-cc-pVTZ.dat index e88af665..344251f9 100644 --- a/static/data/abs/hcf_EOM-MP2_aug-cc-pVTZ.dat +++ b/static/data/abs/hcf_EOM-MP2_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : EOM-MP2,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/hcf_SCS-CC2 [TM]_aug-cc-pVTZ.dat b/static/data/abs/hcf_SCS-CC2 [TM]_aug-cc-pVTZ.dat index f049a1e2..cae5f799 100644 --- a/static/data/abs/hcf_SCS-CC2 [TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/hcf_SCS-CC2 [TM]_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : SCS-CC2 [TM],aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/hcf_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat b/static/data/abs/hcf_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat index 2b76f818..1d6ec87d 100644 --- a/static/data/abs/hcf_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat +++ b/static/data/abs/hcf_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : SOS-ADC(2) [QM],aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/hcf_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat b/static/data/abs/hcf_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat index f41ba348..5e3aff8e 100644 --- a/static/data/abs/hcf_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/hcf_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : SOS-ADC(2) [TM],aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/hcf_SOS-CC2 [TM]_aug-cc-pVTZ.dat b/static/data/abs/hcf_SOS-CC2 [TM]_aug-cc-pVTZ.dat index d2b45173..bb5ec436 100644 --- a/static/data/abs/hcf_SOS-CC2 [TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/hcf_SOS-CC2 [TM]_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : SOS-CC2 [TM],aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/hcf_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/hcf_STEOM-CCSD_aug-cc-pVTZ.dat index 3b81057f..ad02d0d8 100644 --- a/static/data/abs/hcf_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/hcf_STEOM-CCSD_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : STEOM-CCSD,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/hco_RO-CC3_aug-cc-pVTZ.dat b/static/data/abs/hco_RO-CC3_aug-cc-pVTZ.dat index de68c3ba..2fb0114f 100644 --- a/static/data/abs/hco_RO-CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/hco_RO-CC3_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : RO-CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/hco_RO-CCSD_aug-cc-pVTZ.dat b/static/data/abs/hco_RO-CCSD_aug-cc-pVTZ.dat index 0a5ce262..e8aef7a4 100644 --- a/static/data/abs/hco_RO-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/hco_RO-CCSD_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : RO-CCSD,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/hco_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/hco_TBE(FC)_aug-cc-pVTZ.dat index d7b01fc2..46ff5d1d 100644 --- a/static/data/abs/hco_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/hco_TBE(FC)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : TBE(FC),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/hco_U-CC3_aug-cc-pVTZ.dat b/static/data/abs/hco_U-CC3_aug-cc-pVTZ.dat index 691dc5e5..8ccf19cd 100644 --- a/static/data/abs/hco_U-CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/hco_U-CC3_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : U-CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/hco_U-CCSD_aug-cc-pVTZ.dat b/static/data/abs/hco_U-CCSD_aug-cc-pVTZ.dat index db49b757..80a8e0b6 100644 --- a/static/data/abs/hco_U-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/hco_U-CCSD_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : U-CCSD,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/hcp_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/hcp_ADC(2)_aug-cc-pVTZ.dat index 76c59da5..5e542940 100644 --- a/static/data/abs/hcp_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/hcp_ADC(2)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : ADC(2),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/hcp_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/abs/hcp_ADC(2.5)_aug-cc-pVTZ.dat index def94ca8..dd64585e 100644 --- a/static/data/abs/hcp_ADC(2.5)_aug-cc-pVTZ.dat +++ b/static/data/abs/hcp_ADC(2.5)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : ADC(2.5),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/hcp_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/hcp_ADC(3)_aug-cc-pVTZ.dat index 9f7d5d1e..7d3d911d 100644 --- a/static/data/abs/hcp_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/hcp_ADC(3)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : ADC(3),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/hcp_CC2_aug-cc-pVTZ.dat b/static/data/abs/hcp_CC2_aug-cc-pVTZ.dat index c1daac66..456c5d75 100644 --- a/static/data/abs/hcp_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/hcp_CC2_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CC2,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/hcp_CC3(FC)_6-31+G(d).dat b/static/data/abs/hcp_CC3(FC)_6-31+G(d).dat index 6b75fe89..b55acf21 100644 --- a/static/data/abs/hcp_CC3(FC)_6-31+G(d).dat +++ b/static/data/abs/hcp_CC3(FC)_6-31+G(d).dat @@ -3,7 +3,7 @@ # code : # method : CC3(FC),6-31+G(d) # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/hcp_CC3(FC)_aug-cc-pV5Z.dat b/static/data/abs/hcp_CC3(FC)_aug-cc-pV5Z.dat index bac3ff74..93d59601 100644 --- a/static/data/abs/hcp_CC3(FC)_aug-cc-pV5Z.dat +++ b/static/data/abs/hcp_CC3(FC)_aug-cc-pV5Z.dat @@ -3,7 +3,7 @@ # code : # method : CC3(FC),aug-cc-pV5Z # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/hcp_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/hcp_CC3(FC)_aug-cc-pVDZ.dat index 1c6b932a..137257e1 100644 --- a/static/data/abs/hcp_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/hcp_CC3(FC)_aug-cc-pVDZ.dat @@ -3,7 +3,7 @@ # code : # method : CC3(FC),aug-cc-pVDZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/hcp_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/hcp_CC3(FC)_aug-cc-pVQZ.dat index 4a207069..0731e96f 100644 --- a/static/data/abs/hcp_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/hcp_CC3(FC)_aug-cc-pVQZ.dat @@ -3,7 +3,7 @@ # code : # method : CC3(FC),aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/hcp_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/hcp_CC3(FC)_aug-cc-pVTZ.dat index c16fae5c..3f911a0e 100644 --- a/static/data/abs/hcp_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/hcp_CC3(FC)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CC3(FC),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/hcp_CC3(Full)_aug-cc-pCVQZ.dat b/static/data/abs/hcp_CC3(Full)_aug-cc-pCVQZ.dat index 1c204169..d7f8489a 100644 --- a/static/data/abs/hcp_CC3(Full)_aug-cc-pCVQZ.dat +++ b/static/data/abs/hcp_CC3(Full)_aug-cc-pCVQZ.dat @@ -3,7 +3,7 @@ # code : # method : CC3(Full),aug-cc-pCVQZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/hcp_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/hcp_CC3(Full)_aug-cc-pVQZ.dat index 23992c61..70c0e49a 100644 --- a/static/data/abs/hcp_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/hcp_CC3(Full)_aug-cc-pVQZ.dat @@ -3,7 +3,7 @@ # code : # method : CC3(Full),aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/hcp_CC3(SC)_aug-cc-pVQZ.dat b/static/data/abs/hcp_CC3(SC)_aug-cc-pVQZ.dat index 38cc2581..6b4134e2 100644 --- a/static/data/abs/hcp_CC3(SC)_aug-cc-pVQZ.dat +++ b/static/data/abs/hcp_CC3(SC)_aug-cc-pVQZ.dat @@ -3,7 +3,7 @@ # code : # method : CC3(SC),aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/hcp_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/hcp_CCSDR(3)_aug-cc-pVTZ.dat index 18208761..e329b2cd 100644 --- a/static/data/abs/hcp_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/hcp_CCSDR(3)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CCSDR(3),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/hcp_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/hcp_CCSDT-3_aug-cc-pVTZ.dat index 965fb2a2..a5123df7 100644 --- a/static/data/abs/hcp_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/hcp_CCSDT-3_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CCSDT-3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/hcp_CCSD_aug-cc-pVTZ.dat b/static/data/abs/hcp_CCSD_aug-cc-pVTZ.dat index 49cf2ef3..71577687 100644 --- a/static/data/abs/hcp_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/hcp_CCSD_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CCSD,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/hcp_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/hcp_CIS(D)_aug-cc-pVTZ.dat index 11426645..8a3bc8de 100644 --- a/static/data/abs/hcp_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/hcp_CIS(D)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CIS(D),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/hcp_EOM-MP2_aug-cc-pVTZ.dat b/static/data/abs/hcp_EOM-MP2_aug-cc-pVTZ.dat index 94b5996e..0e436eb5 100644 --- a/static/data/abs/hcp_EOM-MP2_aug-cc-pVTZ.dat +++ b/static/data/abs/hcp_EOM-MP2_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : EOM-MP2,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/hcp_SCS-CC2 [TM]_aug-cc-pVTZ.dat b/static/data/abs/hcp_SCS-CC2 [TM]_aug-cc-pVTZ.dat index 79cea703..afaa2695 100644 --- a/static/data/abs/hcp_SCS-CC2 [TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/hcp_SCS-CC2 [TM]_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : SCS-CC2 [TM],aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/hcp_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat b/static/data/abs/hcp_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat index 27cd07e2..a0e3465b 100644 --- a/static/data/abs/hcp_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat +++ b/static/data/abs/hcp_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : SOS-ADC(2) [QM],aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/hcp_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat b/static/data/abs/hcp_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat index 380b21d8..24bd620d 100644 --- a/static/data/abs/hcp_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/hcp_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : SOS-ADC(2) [TM],aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/hcp_SOS-CC2 [TM]_aug-cc-pVTZ.dat b/static/data/abs/hcp_SOS-CC2 [TM]_aug-cc-pVTZ.dat index 25f35967..e0f48e88 100644 --- a/static/data/abs/hcp_SOS-CC2 [TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/hcp_SOS-CC2 [TM]_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : SOS-CC2 [TM],aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/hcp_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/hcp_STEOM-CCSD_aug-cc-pVTZ.dat index de022689..232ea867 100644 --- a/static/data/abs/hcp_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/hcp_STEOM-CCSD_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : STEOM-CCSD,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/hoc_RO-CC3_aug-cc-pVTZ.dat b/static/data/abs/hoc_RO-CC3_aug-cc-pVTZ.dat index 8051a2a3..4386e3d1 100644 --- a/static/data/abs/hoc_RO-CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/hoc_RO-CC3_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : RO-CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/hoc_RO-CCSD_aug-cc-pVTZ.dat b/static/data/abs/hoc_RO-CCSD_aug-cc-pVTZ.dat index 591c7f34..3361eb19 100644 --- a/static/data/abs/hoc_RO-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/hoc_RO-CCSD_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : RO-CCSD,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/hoc_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/hoc_TBE(FC)_aug-cc-pVTZ.dat index 92d4be44..bc05d71a 100644 --- a/static/data/abs/hoc_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/hoc_TBE(FC)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : TBE(FC),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/hoc_U-CC3_aug-cc-pVTZ.dat b/static/data/abs/hoc_U-CC3_aug-cc-pVTZ.dat index 1d6334a7..e80a98eb 100644 --- a/static/data/abs/hoc_U-CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/hoc_U-CC3_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : U-CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/hoc_U-CCSD_aug-cc-pVTZ.dat b/static/data/abs/hoc_U-CCSD_aug-cc-pVTZ.dat index bf79cba3..d5eed532 100644 --- a/static/data/abs/hoc_U-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/hoc_U-CCSD_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : U-CCSD,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/hpo_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/hpo_ADC(2)_aug-cc-pVTZ.dat index 89959c93..6d9a08b8 100644 --- a/static/data/abs/hpo_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/hpo_ADC(2)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : ADC(2),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/hpo_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/abs/hpo_ADC(2.5)_aug-cc-pVTZ.dat index 6d38c45b..972462cc 100644 --- a/static/data/abs/hpo_ADC(2.5)_aug-cc-pVTZ.dat +++ b/static/data/abs/hpo_ADC(2.5)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : ADC(2.5),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/hpo_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/hpo_ADC(3)_aug-cc-pVTZ.dat index ebd6b2eb..52ac9293 100644 --- a/static/data/abs/hpo_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/hpo_ADC(3)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : ADC(3),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/hpo_CC2_aug-cc-pVTZ.dat b/static/data/abs/hpo_CC2_aug-cc-pVTZ.dat index 8dba6863..f3656a61 100644 --- a/static/data/abs/hpo_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/hpo_CC2_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CC2,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/hpo_CC3(FC)_6-31+G(d).dat b/static/data/abs/hpo_CC3(FC)_6-31+G(d).dat index 38fc4afa..b6ce6f09 100644 --- a/static/data/abs/hpo_CC3(FC)_6-31+G(d).dat +++ b/static/data/abs/hpo_CC3(FC)_6-31+G(d).dat @@ -3,7 +3,7 @@ # code : # method : CC3(FC),6-31+G(d) # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/hpo_CC3(FC)_aug-cc-pV5Z.dat b/static/data/abs/hpo_CC3(FC)_aug-cc-pV5Z.dat index 1cba3d07..471b8f3a 100644 --- a/static/data/abs/hpo_CC3(FC)_aug-cc-pV5Z.dat +++ b/static/data/abs/hpo_CC3(FC)_aug-cc-pV5Z.dat @@ -3,7 +3,7 @@ # code : # method : CC3(FC),aug-cc-pV5Z # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/hpo_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/hpo_CC3(FC)_aug-cc-pVDZ.dat index b012e3fc..0e454dd3 100644 --- a/static/data/abs/hpo_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/hpo_CC3(FC)_aug-cc-pVDZ.dat @@ -3,7 +3,7 @@ # code : # method : CC3(FC),aug-cc-pVDZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/hpo_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/hpo_CC3(FC)_aug-cc-pVQZ.dat index 5457a0f9..9d931708 100644 --- a/static/data/abs/hpo_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/hpo_CC3(FC)_aug-cc-pVQZ.dat @@ -3,7 +3,7 @@ # code : # method : CC3(FC),aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/hpo_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/hpo_CC3(FC)_aug-cc-pVTZ.dat index f12f04a8..820d24cb 100644 --- a/static/data/abs/hpo_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/hpo_CC3(FC)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CC3(FC),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/hpo_CC3(Full)_aug-cc-pCVQZ.dat b/static/data/abs/hpo_CC3(Full)_aug-cc-pCVQZ.dat index 9202b975..e7b5298c 100644 --- a/static/data/abs/hpo_CC3(Full)_aug-cc-pCVQZ.dat +++ b/static/data/abs/hpo_CC3(Full)_aug-cc-pCVQZ.dat @@ -3,7 +3,7 @@ # code : # method : CC3(Full),aug-cc-pCVQZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/hpo_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/hpo_CC3(Full)_aug-cc-pVQZ.dat index 9c6f43aa..a8725ad7 100644 --- a/static/data/abs/hpo_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/hpo_CC3(Full)_aug-cc-pVQZ.dat @@ -3,7 +3,7 @@ # code : # method : CC3(Full),aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/hpo_CC3(SC)_aug-cc-pVQZ.dat b/static/data/abs/hpo_CC3(SC)_aug-cc-pVQZ.dat index c3d888ec..6a68425f 100644 --- a/static/data/abs/hpo_CC3(SC)_aug-cc-pVQZ.dat +++ b/static/data/abs/hpo_CC3(SC)_aug-cc-pVQZ.dat @@ -3,7 +3,7 @@ # code : # method : CC3(SC),aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/hpo_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/hpo_CCSDR(3)_aug-cc-pVTZ.dat index a3938db8..a064f9ec 100644 --- a/static/data/abs/hpo_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/hpo_CCSDR(3)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CCSDR(3),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/hpo_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/hpo_CCSDT-3_aug-cc-pVTZ.dat index 6a4b6eda..f29eb69b 100644 --- a/static/data/abs/hpo_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/hpo_CCSDT-3_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CCSDT-3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/hpo_CCSD_aug-cc-pVTZ.dat b/static/data/abs/hpo_CCSD_aug-cc-pVTZ.dat index 192a3e2e..2f635700 100644 --- a/static/data/abs/hpo_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/hpo_CCSD_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CCSD,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/hpo_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/hpo_CIS(D)_aug-cc-pVTZ.dat index a07c7cff..13ac6582 100644 --- a/static/data/abs/hpo_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/hpo_CIS(D)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CIS(D),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/hpo_EOM-MP2_aug-cc-pVTZ.dat b/static/data/abs/hpo_EOM-MP2_aug-cc-pVTZ.dat index 70b24677..b8fa4d8e 100644 --- a/static/data/abs/hpo_EOM-MP2_aug-cc-pVTZ.dat +++ b/static/data/abs/hpo_EOM-MP2_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : EOM-MP2,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/hpo_SCS-CC2 [TM]_aug-cc-pVTZ.dat b/static/data/abs/hpo_SCS-CC2 [TM]_aug-cc-pVTZ.dat index 2d89008f..42f49ad2 100644 --- a/static/data/abs/hpo_SCS-CC2 [TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/hpo_SCS-CC2 [TM]_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : SCS-CC2 [TM],aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/hpo_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat b/static/data/abs/hpo_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat index cdd40ba2..e2f91512 100644 --- a/static/data/abs/hpo_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat +++ b/static/data/abs/hpo_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : SOS-ADC(2) [QM],aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/hpo_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat b/static/data/abs/hpo_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat index 57ad0c69..7bbc2874 100644 --- a/static/data/abs/hpo_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/hpo_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : SOS-ADC(2) [TM],aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/hpo_SOS-CC2 [TM]_aug-cc-pVTZ.dat b/static/data/abs/hpo_SOS-CC2 [TM]_aug-cc-pVTZ.dat index 645968ea..4d64a8e3 100644 --- a/static/data/abs/hpo_SOS-CC2 [TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/hpo_SOS-CC2 [TM]_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : SOS-CC2 [TM],aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/hpo_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/hpo_STEOM-CCSD_aug-cc-pVTZ.dat index fa990464..708c4938 100644 --- a/static/data/abs/hpo_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/hpo_STEOM-CCSD_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : STEOM-CCSD,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/hps_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/hps_ADC(2)_aug-cc-pVTZ.dat index aa71b303..535737a6 100644 --- a/static/data/abs/hps_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/hps_ADC(2)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : ADC(2),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/hps_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/abs/hps_ADC(2.5)_aug-cc-pVTZ.dat index 2c17af45..01130b50 100644 --- a/static/data/abs/hps_ADC(2.5)_aug-cc-pVTZ.dat +++ b/static/data/abs/hps_ADC(2.5)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : ADC(2.5),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/hps_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/hps_ADC(3)_aug-cc-pVTZ.dat index 88172c22..5a9da993 100644 --- a/static/data/abs/hps_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/hps_ADC(3)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : ADC(3),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/hps_CC2_aug-cc-pVTZ.dat b/static/data/abs/hps_CC2_aug-cc-pVTZ.dat index c94102d4..a9208a95 100644 --- a/static/data/abs/hps_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/hps_CC2_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CC2,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/hps_CC3(FC)_6-31+G(d).dat b/static/data/abs/hps_CC3(FC)_6-31+G(d).dat index 53df52ef..ab817530 100644 --- a/static/data/abs/hps_CC3(FC)_6-31+G(d).dat +++ b/static/data/abs/hps_CC3(FC)_6-31+G(d).dat @@ -3,7 +3,7 @@ # code : # method : CC3(FC),6-31+G(d) # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/hps_CC3(FC)_aug-cc-pV5Z.dat b/static/data/abs/hps_CC3(FC)_aug-cc-pV5Z.dat index 423e7cc8..add4e584 100644 --- a/static/data/abs/hps_CC3(FC)_aug-cc-pV5Z.dat +++ b/static/data/abs/hps_CC3(FC)_aug-cc-pV5Z.dat @@ -3,7 +3,7 @@ # code : # method : CC3(FC),aug-cc-pV5Z # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/hps_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/hps_CC3(FC)_aug-cc-pVDZ.dat index 6578d8a9..e7f7d99f 100644 --- a/static/data/abs/hps_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/hps_CC3(FC)_aug-cc-pVDZ.dat @@ -3,7 +3,7 @@ # code : # method : CC3(FC),aug-cc-pVDZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/hps_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/hps_CC3(FC)_aug-cc-pVQZ.dat index 5b3b993b..c172eab4 100644 --- a/static/data/abs/hps_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/hps_CC3(FC)_aug-cc-pVQZ.dat @@ -3,7 +3,7 @@ # code : # method : CC3(FC),aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/hps_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/hps_CC3(FC)_aug-cc-pVTZ.dat index 39da36e6..76ebda03 100644 --- a/static/data/abs/hps_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/hps_CC3(FC)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CC3(FC),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/hps_CC3(Full)_aug-cc-pCVQZ.dat b/static/data/abs/hps_CC3(Full)_aug-cc-pCVQZ.dat index d0b0933f..9cec7c28 100644 --- a/static/data/abs/hps_CC3(Full)_aug-cc-pCVQZ.dat +++ b/static/data/abs/hps_CC3(Full)_aug-cc-pCVQZ.dat @@ -3,7 +3,7 @@ # code : # method : CC3(Full),aug-cc-pCVQZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/hps_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/hps_CC3(Full)_aug-cc-pVQZ.dat index e414ebd9..d977c312 100644 --- a/static/data/abs/hps_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/hps_CC3(Full)_aug-cc-pVQZ.dat @@ -3,7 +3,7 @@ # code : # method : CC3(Full),aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/hps_CC3(SC)_aug-cc-pVQZ.dat b/static/data/abs/hps_CC3(SC)_aug-cc-pVQZ.dat index 1eb8fd9b..2a84ece9 100644 --- a/static/data/abs/hps_CC3(SC)_aug-cc-pVQZ.dat +++ b/static/data/abs/hps_CC3(SC)_aug-cc-pVQZ.dat @@ -3,7 +3,7 @@ # code : # method : CC3(SC),aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/hps_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/hps_CCSDR(3)_aug-cc-pVTZ.dat index 3357253d..dcef9477 100644 --- a/static/data/abs/hps_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/hps_CCSDR(3)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CCSDR(3),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/hps_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/hps_CCSDT-3_aug-cc-pVTZ.dat index 63c45382..c38422a6 100644 --- a/static/data/abs/hps_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/hps_CCSDT-3_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CCSDT-3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/hps_CCSD_aug-cc-pVTZ.dat b/static/data/abs/hps_CCSD_aug-cc-pVTZ.dat index 55cea1a3..da1251a8 100644 --- a/static/data/abs/hps_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/hps_CCSD_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CCSD,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/hps_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/hps_CIS(D)_aug-cc-pVTZ.dat index 78a9d4ca..e5197e2e 100644 --- a/static/data/abs/hps_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/hps_CIS(D)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CIS(D),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/hps_EOM-MP2_aug-cc-pVTZ.dat b/static/data/abs/hps_EOM-MP2_aug-cc-pVTZ.dat index d4872a30..7395e7ed 100644 --- a/static/data/abs/hps_EOM-MP2_aug-cc-pVTZ.dat +++ b/static/data/abs/hps_EOM-MP2_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : EOM-MP2,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/hps_SCS-CC2 [TM]_aug-cc-pVTZ.dat b/static/data/abs/hps_SCS-CC2 [TM]_aug-cc-pVTZ.dat index b9aff742..580223cf 100644 --- a/static/data/abs/hps_SCS-CC2 [TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/hps_SCS-CC2 [TM]_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : SCS-CC2 [TM],aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/hps_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat b/static/data/abs/hps_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat index 213c34b8..437634ba 100644 --- a/static/data/abs/hps_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat +++ b/static/data/abs/hps_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : SOS-ADC(2) [QM],aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/hps_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat b/static/data/abs/hps_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat index c853e7d8..51fc7e0a 100644 --- a/static/data/abs/hps_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/hps_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : SOS-ADC(2) [TM],aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/hps_SOS-CC2 [TM]_aug-cc-pVTZ.dat b/static/data/abs/hps_SOS-CC2 [TM]_aug-cc-pVTZ.dat index ddb9850a..affcac91 100644 --- a/static/data/abs/hps_SOS-CC2 [TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/hps_SOS-CC2 [TM]_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : SOS-CC2 [TM],aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/hps_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/hps_STEOM-CCSD_aug-cc-pVTZ.dat index 912e6b65..deb25680 100644 --- a/static/data/abs/hps_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/hps_STEOM-CCSD_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : STEOM-CCSD,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/hsif_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/hsif_ADC(2)_aug-cc-pVTZ.dat index aef4a219..37be84de 100644 --- a/static/data/abs/hsif_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/hsif_ADC(2)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : ADC(2),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/hsif_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/abs/hsif_ADC(2.5)_aug-cc-pVTZ.dat index 173cbde8..7db827fe 100644 --- a/static/data/abs/hsif_ADC(2.5)_aug-cc-pVTZ.dat +++ b/static/data/abs/hsif_ADC(2.5)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : ADC(2.5),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/hsif_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/hsif_ADC(3)_aug-cc-pVTZ.dat index ecd30bb2..de3134e8 100644 --- a/static/data/abs/hsif_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/hsif_ADC(3)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : ADC(3),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/hsif_CC2_aug-cc-pVTZ.dat b/static/data/abs/hsif_CC2_aug-cc-pVTZ.dat index 5570a6e2..bf9675b5 100644 --- a/static/data/abs/hsif_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/hsif_CC2_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CC2,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/hsif_CC3(FC)_6-31+G(d).dat b/static/data/abs/hsif_CC3(FC)_6-31+G(d).dat index 7cc8e10d..b070a901 100644 --- a/static/data/abs/hsif_CC3(FC)_6-31+G(d).dat +++ b/static/data/abs/hsif_CC3(FC)_6-31+G(d).dat @@ -3,7 +3,7 @@ # code : # method : CC3(FC),6-31+G(d) # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/hsif_CC3(FC)_aug-cc-pV5Z.dat b/static/data/abs/hsif_CC3(FC)_aug-cc-pV5Z.dat index 2bafdb70..a2399516 100644 --- a/static/data/abs/hsif_CC3(FC)_aug-cc-pV5Z.dat +++ b/static/data/abs/hsif_CC3(FC)_aug-cc-pV5Z.dat @@ -3,7 +3,7 @@ # code : # method : CC3(FC),aug-cc-pV5Z # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/hsif_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/hsif_CC3(FC)_aug-cc-pVDZ.dat index b20336dd..dba7ca8d 100644 --- a/static/data/abs/hsif_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/hsif_CC3(FC)_aug-cc-pVDZ.dat @@ -3,7 +3,7 @@ # code : # method : CC3(FC),aug-cc-pVDZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/hsif_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/hsif_CC3(FC)_aug-cc-pVQZ.dat index 8a7048a8..8c14400e 100644 --- a/static/data/abs/hsif_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/hsif_CC3(FC)_aug-cc-pVQZ.dat @@ -3,7 +3,7 @@ # code : # method : CC3(FC),aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/hsif_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/hsif_CC3(FC)_aug-cc-pVTZ.dat index f76e5452..d9e60ffa 100644 --- a/static/data/abs/hsif_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/hsif_CC3(FC)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CC3(FC),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/hsif_CC3(Full)_aug-cc-pCVQZ.dat b/static/data/abs/hsif_CC3(Full)_aug-cc-pCVQZ.dat index 6afedff0..fbb22b9b 100644 --- a/static/data/abs/hsif_CC3(Full)_aug-cc-pCVQZ.dat +++ b/static/data/abs/hsif_CC3(Full)_aug-cc-pCVQZ.dat @@ -3,7 +3,7 @@ # code : # method : CC3(Full),aug-cc-pCVQZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/hsif_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/hsif_CC3(Full)_aug-cc-pVQZ.dat index c6a36705..8a7c7044 100644 --- a/static/data/abs/hsif_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/hsif_CC3(Full)_aug-cc-pVQZ.dat @@ -3,7 +3,7 @@ # code : # method : CC3(Full),aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/hsif_CC3(SC)_aug-cc-pVQZ.dat b/static/data/abs/hsif_CC3(SC)_aug-cc-pVQZ.dat index 77bc83cb..13095efd 100644 --- a/static/data/abs/hsif_CC3(SC)_aug-cc-pVQZ.dat +++ b/static/data/abs/hsif_CC3(SC)_aug-cc-pVQZ.dat @@ -3,7 +3,7 @@ # code : # method : CC3(SC),aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/hsif_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/hsif_CCSDR(3)_aug-cc-pVTZ.dat index 92831ab4..3b237a3b 100644 --- a/static/data/abs/hsif_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/hsif_CCSDR(3)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CCSDR(3),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/hsif_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/hsif_CCSDT-3_aug-cc-pVTZ.dat index 11f59274..6f976b30 100644 --- a/static/data/abs/hsif_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/hsif_CCSDT-3_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CCSDT-3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/hsif_CCSD_aug-cc-pVTZ.dat b/static/data/abs/hsif_CCSD_aug-cc-pVTZ.dat index ff3708dd..df0a59d4 100644 --- a/static/data/abs/hsif_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/hsif_CCSD_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CCSD,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/hsif_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/hsif_CIS(D)_aug-cc-pVTZ.dat index a896436e..5bacb2ed 100644 --- a/static/data/abs/hsif_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/hsif_CIS(D)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CIS(D),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/hsif_EOM-MP2_aug-cc-pVTZ.dat b/static/data/abs/hsif_EOM-MP2_aug-cc-pVTZ.dat index 7116c3ee..24b6f89e 100644 --- a/static/data/abs/hsif_EOM-MP2_aug-cc-pVTZ.dat +++ b/static/data/abs/hsif_EOM-MP2_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : EOM-MP2,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/hsif_SCS-CC2 [TM]_aug-cc-pVTZ.dat b/static/data/abs/hsif_SCS-CC2 [TM]_aug-cc-pVTZ.dat index 519f3fcf..9a233ace 100644 --- a/static/data/abs/hsif_SCS-CC2 [TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/hsif_SCS-CC2 [TM]_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : SCS-CC2 [TM],aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/hsif_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat b/static/data/abs/hsif_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat index 8c7f882c..2110e362 100644 --- a/static/data/abs/hsif_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat +++ b/static/data/abs/hsif_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : SOS-ADC(2) [QM],aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/hsif_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat b/static/data/abs/hsif_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat index 47baa68a..d306615a 100644 --- a/static/data/abs/hsif_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/hsif_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : SOS-ADC(2) [TM],aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/hsif_SOS-CC2 [TM]_aug-cc-pVTZ.dat b/static/data/abs/hsif_SOS-CC2 [TM]_aug-cc-pVTZ.dat index 462f444f..8f5f1cf3 100644 --- a/static/data/abs/hsif_SOS-CC2 [TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/hsif_SOS-CC2 [TM]_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : SOS-CC2 [TM],aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/hsif_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/hsif_STEOM-CCSD_aug-cc-pVTZ.dat index c264a622..d2351f6a 100644 --- a/static/data/abs/hsif_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/hsif_STEOM-CCSD_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : STEOM-CCSD,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/hydrogen_chloride_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/hydrogen_chloride_ADC(2)_aug-cc-pVTZ.dat index 6c5a03b0..0ff4cda0 100644 --- a/static/data/abs/hydrogen_chloride_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/hydrogen_chloride_ADC(2)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : MRCC # method : ADC(2),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/hydrogen_chloride_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/hydrogen_chloride_ADC(3)_aug-cc-pVTZ.dat index 88aba1e2..9e2144ee 100644 --- a/static/data/abs/hydrogen_chloride_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/hydrogen_chloride_ADC(3)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : MRCC # method : ADC(3),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/hydrogen_chloride_CC2_aug-cc-pVTZ.dat b/static/data/abs/hydrogen_chloride_CC2_aug-cc-pVTZ.dat index 01df1521..8fb8d21e 100644 --- a/static/data/abs/hydrogen_chloride_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/hydrogen_chloride_CC2_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : MRCC # method : CC2,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/hydrogen_chloride_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/hydrogen_chloride_CC3(FC)_aug-cc-pVDZ.dat index cf4f82c7..0c82778a 100644 --- a/static/data/abs/hydrogen_chloride_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/hydrogen_chloride_CC3(FC)_aug-cc-pVDZ.dat @@ -3,7 +3,7 @@ # code : Dalton # method : CC3(FC),aug-cc-pVDZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/hydrogen_chloride_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/hydrogen_chloride_CC3(FC)_aug-cc-pVQZ.dat index 93aba97a..4725484a 100644 --- a/static/data/abs/hydrogen_chloride_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/hydrogen_chloride_CC3(FC)_aug-cc-pVQZ.dat @@ -3,7 +3,7 @@ # code : Dalton # method : CC3(FC),aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/hydrogen_chloride_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/hydrogen_chloride_CC3(FC)_aug-cc-pVTZ.dat index bf22555e..49bfe474 100644 --- a/static/data/abs/hydrogen_chloride_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/hydrogen_chloride_CC3(FC)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : Dalton # method : CC3(FC),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/hydrogen_chloride_CC3(FC)_d-aug-cc-pVQZ.dat b/static/data/abs/hydrogen_chloride_CC3(FC)_d-aug-cc-pVQZ.dat index ad5b88ea..d4038f08 100644 --- a/static/data/abs/hydrogen_chloride_CC3(FC)_d-aug-cc-pVQZ.dat +++ b/static/data/abs/hydrogen_chloride_CC3(FC)_d-aug-cc-pVQZ.dat @@ -3,7 +3,7 @@ # code : Dalton # method : CC3(FC),d-aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/hydrogen_chloride_CC3(FC)_d-aug-cc-pVTZ.dat b/static/data/abs/hydrogen_chloride_CC3(FC)_d-aug-cc-pVTZ.dat index 27b59f3f..92d9037f 100644 --- a/static/data/abs/hydrogen_chloride_CC3(FC)_d-aug-cc-pVTZ.dat +++ b/static/data/abs/hydrogen_chloride_CC3(FC)_d-aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : Dalton # method : CC3(FC),d-aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/hydrogen_chloride_CC3(FC)_t-aug-cc-pVQZ.dat b/static/data/abs/hydrogen_chloride_CC3(FC)_t-aug-cc-pVQZ.dat index 802de179..99c75c97 100644 --- a/static/data/abs/hydrogen_chloride_CC3(FC)_t-aug-cc-pVQZ.dat +++ b/static/data/abs/hydrogen_chloride_CC3(FC)_t-aug-cc-pVQZ.dat @@ -3,7 +3,7 @@ # code : Dalton # method : CC3(FC),t-aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/hydrogen_chloride_CC3(Full)_aug-cc-pV5Z.dat b/static/data/abs/hydrogen_chloride_CC3(Full)_aug-cc-pV5Z.dat index 8f5805cd..e201ae6e 100644 --- a/static/data/abs/hydrogen_chloride_CC3(Full)_aug-cc-pV5Z.dat +++ b/static/data/abs/hydrogen_chloride_CC3(Full)_aug-cc-pV5Z.dat @@ -3,7 +3,7 @@ # code : Dalton # method : CC3(Full),aug-cc-pV5Z # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/hydrogen_chloride_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/hydrogen_chloride_CC3(Full)_aug-cc-pVQZ.dat index 5690a329..0635d09f 100644 --- a/static/data/abs/hydrogen_chloride_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/hydrogen_chloride_CC3(Full)_aug-cc-pVQZ.dat @@ -3,7 +3,7 @@ # code : Dalton # method : CC3(Full),aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/hydrogen_chloride_CC3(Full)_d-aug-cc-pV5Z.dat b/static/data/abs/hydrogen_chloride_CC3(Full)_d-aug-cc-pV5Z.dat index 05661bc6..598e0c93 100644 --- a/static/data/abs/hydrogen_chloride_CC3(Full)_d-aug-cc-pV5Z.dat +++ b/static/data/abs/hydrogen_chloride_CC3(Full)_d-aug-cc-pV5Z.dat @@ -3,7 +3,7 @@ # code : Dalton # method : CC3(Full),d-aug-cc-pV5Z # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/hydrogen_chloride_CC3(Full)_d-aug-cc-pVQZ.dat b/static/data/abs/hydrogen_chloride_CC3(Full)_d-aug-cc-pVQZ.dat index 54ffc170..e5df5172 100644 --- a/static/data/abs/hydrogen_chloride_CC3(Full)_d-aug-cc-pVQZ.dat +++ b/static/data/abs/hydrogen_chloride_CC3(Full)_d-aug-cc-pVQZ.dat @@ -3,7 +3,7 @@ # code : Dalton # method : CC3(Full),d-aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/hydrogen_chloride_CC3(Full)_t-aug-cc-pVQZ.dat b/static/data/abs/hydrogen_chloride_CC3(Full)_t-aug-cc-pVQZ.dat index 91dbab89..2f4a2a70 100644 --- a/static/data/abs/hydrogen_chloride_CC3(Full)_t-aug-cc-pVQZ.dat +++ b/static/data/abs/hydrogen_chloride_CC3(Full)_t-aug-cc-pVQZ.dat @@ -3,7 +3,7 @@ # code : Dalton # method : CC3(Full),t-aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/hydrogen_chloride_CC3_6-31+G(d).dat b/static/data/abs/hydrogen_chloride_CC3_6-31+G(d).dat index d5612ebd..6f94128f 100644 --- a/static/data/abs/hydrogen_chloride_CC3_6-31+G(d).dat +++ b/static/data/abs/hydrogen_chloride_CC3_6-31+G(d).dat @@ -3,7 +3,7 @@ # code : # method : CC3,6-31+G(d) # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/hydrogen_chloride_CC3_aug-cc-pVDZ.dat b/static/data/abs/hydrogen_chloride_CC3_aug-cc-pVDZ.dat index 1acef480..3f291b7f 100644 --- a/static/data/abs/hydrogen_chloride_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/hydrogen_chloride_CC3_aug-cc-pVDZ.dat @@ -3,7 +3,7 @@ # code : # method : CC3,aug-cc-pVDZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/hydrogen_chloride_CC3_aug-cc-pVQZ.dat b/static/data/abs/hydrogen_chloride_CC3_aug-cc-pVQZ.dat index f6e79ecb..1f614f5d 100644 --- a/static/data/abs/hydrogen_chloride_CC3_aug-cc-pVQZ.dat +++ b/static/data/abs/hydrogen_chloride_CC3_aug-cc-pVQZ.dat @@ -3,7 +3,7 @@ # code : # method : CC3,aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/hydrogen_chloride_CC3_aug-cc-pVTZ.dat b/static/data/abs/hydrogen_chloride_CC3_aug-cc-pVTZ.dat index e20000ea..6f30cbeb 100644 --- a/static/data/abs/hydrogen_chloride_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/hydrogen_chloride_CC3_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : Dalton # method : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/hydrogen_chloride_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/hydrogen_chloride_CCSDR(3)_aug-cc-pVTZ.dat index 455119bd..9dd3165f 100644 --- a/static/data/abs/hydrogen_chloride_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/hydrogen_chloride_CCSDR(3)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : MRCC # method : CCSDR(3),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/hydrogen_chloride_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/hydrogen_chloride_CCSDT-3_aug-cc-pVTZ.dat index fdbcba38..a4664e99 100644 --- a/static/data/abs/hydrogen_chloride_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/hydrogen_chloride_CCSDT-3_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : MRCC # method : CCSDT-3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/hydrogen_chloride_CCSDTQP_aug-cc-pVDZ.dat b/static/data/abs/hydrogen_chloride_CCSDTQP_aug-cc-pVDZ.dat index bcc6bb53..6ce2223b 100644 --- a/static/data/abs/hydrogen_chloride_CCSDTQP_aug-cc-pVDZ.dat +++ b/static/data/abs/hydrogen_chloride_CCSDTQP_aug-cc-pVDZ.dat @@ -3,7 +3,7 @@ # code : # method : CCSDTQP,aug-cc-pVDZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/hydrogen_chloride_CCSDTQ_6-31+G(d).dat b/static/data/abs/hydrogen_chloride_CCSDTQ_6-31+G(d).dat index 8b974ede..685b6d2d 100644 --- a/static/data/abs/hydrogen_chloride_CCSDTQ_6-31+G(d).dat +++ b/static/data/abs/hydrogen_chloride_CCSDTQ_6-31+G(d).dat @@ -3,7 +3,7 @@ # code : # method : CCSDTQ,6-31+G(d) # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/hydrogen_chloride_CCSDTQ_aug-cc-pVDZ.dat b/static/data/abs/hydrogen_chloride_CCSDTQ_aug-cc-pVDZ.dat index c270c6a8..eecd491b 100644 --- a/static/data/abs/hydrogen_chloride_CCSDTQ_aug-cc-pVDZ.dat +++ b/static/data/abs/hydrogen_chloride_CCSDTQ_aug-cc-pVDZ.dat @@ -3,7 +3,7 @@ # code : # method : CCSDTQ,aug-cc-pVDZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/hydrogen_chloride_CCSDTQ_aug-cc-pVTZ.dat b/static/data/abs/hydrogen_chloride_CCSDTQ_aug-cc-pVTZ.dat index 1c486a52..a4c9ecd8 100644 --- a/static/data/abs/hydrogen_chloride_CCSDTQ_aug-cc-pVTZ.dat +++ b/static/data/abs/hydrogen_chloride_CCSDTQ_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : MRCC # method : CCSDTQ,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/hydrogen_chloride_CCSDT_6-31+G(d).dat b/static/data/abs/hydrogen_chloride_CCSDT_6-31+G(d).dat index ba2997e1..c631ca21 100644 --- a/static/data/abs/hydrogen_chloride_CCSDT_6-31+G(d).dat +++ b/static/data/abs/hydrogen_chloride_CCSDT_6-31+G(d).dat @@ -3,7 +3,7 @@ # code : # method : CCSDT,6-31+G(d) # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/hydrogen_chloride_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/hydrogen_chloride_CCSDT_aug-cc-pVDZ.dat index ece82043..d855bc7d 100644 --- a/static/data/abs/hydrogen_chloride_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/hydrogen_chloride_CCSDT_aug-cc-pVDZ.dat @@ -3,7 +3,7 @@ # code : # method : CCSDT,aug-cc-pVDZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/hydrogen_chloride_CCSDT_aug-cc-pVQZ.dat b/static/data/abs/hydrogen_chloride_CCSDT_aug-cc-pVQZ.dat index c322c53c..a92e99f7 100644 --- a/static/data/abs/hydrogen_chloride_CCSDT_aug-cc-pVQZ.dat +++ b/static/data/abs/hydrogen_chloride_CCSDT_aug-cc-pVQZ.dat @@ -3,7 +3,7 @@ # code : # method : CCSDT,aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/hydrogen_chloride_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/hydrogen_chloride_CCSDT_aug-cc-pVTZ.dat index fd1475dd..c189e293 100644 --- a/static/data/abs/hydrogen_chloride_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/hydrogen_chloride_CCSDT_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : MRCC # method : CCSDT,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/hydrogen_chloride_CCSD_aug-cc-pVTZ.dat b/static/data/abs/hydrogen_chloride_CCSD_aug-cc-pVTZ.dat index eeb5eeba..a10adc6e 100644 --- a/static/data/abs/hydrogen_chloride_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/hydrogen_chloride_CCSD_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : MRCC # method : CCSD,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/hydrogen_chloride_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/hydrogen_chloride_CIS(D)_aug-cc-pVTZ.dat index efd43bbb..ce47cd89 100644 --- a/static/data/abs/hydrogen_chloride_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/hydrogen_chloride_CIS(D)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : MRCC # method : CIS(D),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/hydrogen_chloride_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/hydrogen_chloride_STEOM-CCSD_aug-cc-pVTZ.dat index 5f61c67e..7f0c3443 100644 --- a/static/data/abs/hydrogen_chloride_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/hydrogen_chloride_STEOM-CCSD_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : MRCC # method : STEOM-CCSD,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/hydrogen_chloride_exFCI_aug-cc-pVDZ.dat b/static/data/abs/hydrogen_chloride_exFCI_aug-cc-pVDZ.dat index 1c060bee..1e1bd44d 100644 --- a/static/data/abs/hydrogen_chloride_exFCI_aug-cc-pVDZ.dat +++ b/static/data/abs/hydrogen_chloride_exFCI_aug-cc-pVDZ.dat @@ -3,7 +3,7 @@ # code : # method : exFCI,aug-cc-pVDZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/hydrogen_chloride_exFCI_aug-cc-pVQZ.dat b/static/data/abs/hydrogen_chloride_exFCI_aug-cc-pVQZ.dat index 95dcedf8..34db1666 100644 --- a/static/data/abs/hydrogen_chloride_exFCI_aug-cc-pVQZ.dat +++ b/static/data/abs/hydrogen_chloride_exFCI_aug-cc-pVQZ.dat @@ -3,7 +3,7 @@ # code : # method : exFCI,aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/hydrogen_chloride_exFCI_aug-cc-pVTZ.dat b/static/data/abs/hydrogen_chloride_exFCI_aug-cc-pVTZ.dat index 8c96a8bf..eba3b521 100644 --- a/static/data/abs/hydrogen_chloride_exFCI_aug-cc-pVTZ.dat +++ b/static/data/abs/hydrogen_chloride_exFCI_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : exFCI,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/hydrogen_sulfide_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/hydrogen_sulfide_ADC(2)_aug-cc-pVTZ.dat index 4ae4fc0a..c578f1b3 100644 --- a/static/data/abs/hydrogen_sulfide_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/hydrogen_sulfide_ADC(2)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : MRCC # method : ADC(2),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/hydrogen_sulfide_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/hydrogen_sulfide_ADC(3)_aug-cc-pVTZ.dat index 9522c267..90ddb806 100644 --- a/static/data/abs/hydrogen_sulfide_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/hydrogen_sulfide_ADC(3)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : MRCC # method : ADC(3),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/hydrogen_sulfide_CC2_aug-cc-pVTZ.dat b/static/data/abs/hydrogen_sulfide_CC2_aug-cc-pVTZ.dat index 85b3b96e..7fc86357 100644 --- a/static/data/abs/hydrogen_sulfide_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/hydrogen_sulfide_CC2_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : MRCC # method : CC2,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/hydrogen_sulfide_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/hydrogen_sulfide_CC3(FC)_aug-cc-pVDZ.dat index 30f296a2..25228143 100644 --- a/static/data/abs/hydrogen_sulfide_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/hydrogen_sulfide_CC3(FC)_aug-cc-pVDZ.dat @@ -3,7 +3,7 @@ # code : Dalton # method : CC3(FC),aug-cc-pVDZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/hydrogen_sulfide_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/hydrogen_sulfide_CC3(FC)_aug-cc-pVQZ.dat index bd422067..5fd29d7b 100644 --- a/static/data/abs/hydrogen_sulfide_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/hydrogen_sulfide_CC3(FC)_aug-cc-pVQZ.dat @@ -3,7 +3,7 @@ # code : Dalton # method : CC3(FC),aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/hydrogen_sulfide_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/hydrogen_sulfide_CC3(FC)_aug-cc-pVTZ.dat index d57929a3..a7766267 100644 --- a/static/data/abs/hydrogen_sulfide_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/hydrogen_sulfide_CC3(FC)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : Dalton # method : CC3(FC),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/hydrogen_sulfide_CC3(FC)_d-aug-cc-pVQZ.dat b/static/data/abs/hydrogen_sulfide_CC3(FC)_d-aug-cc-pVQZ.dat index eecf82a8..fc944622 100644 --- a/static/data/abs/hydrogen_sulfide_CC3(FC)_d-aug-cc-pVQZ.dat +++ b/static/data/abs/hydrogen_sulfide_CC3(FC)_d-aug-cc-pVQZ.dat @@ -3,7 +3,7 @@ # code : Dalton # method : CC3(FC),d-aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/hydrogen_sulfide_CC3(FC)_d-aug-cc-pVTZ.dat b/static/data/abs/hydrogen_sulfide_CC3(FC)_d-aug-cc-pVTZ.dat index 91617e92..21c093f0 100644 --- a/static/data/abs/hydrogen_sulfide_CC3(FC)_d-aug-cc-pVTZ.dat +++ b/static/data/abs/hydrogen_sulfide_CC3(FC)_d-aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : Dalton # method : CC3(FC),d-aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/hydrogen_sulfide_CC3(FC)_t-aug-cc-pVQZ.dat b/static/data/abs/hydrogen_sulfide_CC3(FC)_t-aug-cc-pVQZ.dat index 8cfc1b96..ff36a8f0 100644 --- a/static/data/abs/hydrogen_sulfide_CC3(FC)_t-aug-cc-pVQZ.dat +++ b/static/data/abs/hydrogen_sulfide_CC3(FC)_t-aug-cc-pVQZ.dat @@ -3,7 +3,7 @@ # code : Dalton # method : CC3(FC),t-aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/hydrogen_sulfide_CC3(Full)_aug-cc-pV5Z.dat b/static/data/abs/hydrogen_sulfide_CC3(Full)_aug-cc-pV5Z.dat index 7586423e..7ea6c18c 100644 --- a/static/data/abs/hydrogen_sulfide_CC3(Full)_aug-cc-pV5Z.dat +++ b/static/data/abs/hydrogen_sulfide_CC3(Full)_aug-cc-pV5Z.dat @@ -3,7 +3,7 @@ # code : Dalton # method : CC3(Full),aug-cc-pV5Z # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/hydrogen_sulfide_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/hydrogen_sulfide_CC3(Full)_aug-cc-pVQZ.dat index 2e588a2b..37cb4c29 100644 --- a/static/data/abs/hydrogen_sulfide_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/hydrogen_sulfide_CC3(Full)_aug-cc-pVQZ.dat @@ -3,7 +3,7 @@ # code : Dalton # method : CC3(Full),aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/hydrogen_sulfide_CC3(Full)_d-aug-cc-pV5Z.dat b/static/data/abs/hydrogen_sulfide_CC3(Full)_d-aug-cc-pV5Z.dat index 6f271a14..3ccc47d2 100644 --- a/static/data/abs/hydrogen_sulfide_CC3(Full)_d-aug-cc-pV5Z.dat +++ b/static/data/abs/hydrogen_sulfide_CC3(Full)_d-aug-cc-pV5Z.dat @@ -3,7 +3,7 @@ # code : Dalton # method : CC3(Full),d-aug-cc-pV5Z # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/hydrogen_sulfide_CC3(Full)_d-aug-cc-pVQZ.dat b/static/data/abs/hydrogen_sulfide_CC3(Full)_d-aug-cc-pVQZ.dat index 1c2c01b0..829fce9b 100644 --- a/static/data/abs/hydrogen_sulfide_CC3(Full)_d-aug-cc-pVQZ.dat +++ b/static/data/abs/hydrogen_sulfide_CC3(Full)_d-aug-cc-pVQZ.dat @@ -3,7 +3,7 @@ # code : Dalton # method : CC3(Full),d-aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/hydrogen_sulfide_CC3(Full)_t-aug-cc-pVQZ.dat b/static/data/abs/hydrogen_sulfide_CC3(Full)_t-aug-cc-pVQZ.dat index 1974b2f9..5034aceb 100644 --- a/static/data/abs/hydrogen_sulfide_CC3(Full)_t-aug-cc-pVQZ.dat +++ b/static/data/abs/hydrogen_sulfide_CC3(Full)_t-aug-cc-pVQZ.dat @@ -3,7 +3,7 @@ # code : Dalton # method : CC3(Full),t-aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/hydrogen_sulfide_CC3_6-31+G(d).dat b/static/data/abs/hydrogen_sulfide_CC3_6-31+G(d).dat index dbd009cf..cd66cd89 100644 --- a/static/data/abs/hydrogen_sulfide_CC3_6-31+G(d).dat +++ b/static/data/abs/hydrogen_sulfide_CC3_6-31+G(d).dat @@ -3,7 +3,7 @@ # code : # method : CC3,6-31+G(d) # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/hydrogen_sulfide_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/hydrogen_sulfide_CCSDR(3)_aug-cc-pVTZ.dat index 2dc9d4f6..44dde519 100644 --- a/static/data/abs/hydrogen_sulfide_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/hydrogen_sulfide_CCSDR(3)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : MRCC # method : CCSDR(3),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/hydrogen_sulfide_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/hydrogen_sulfide_CCSDT-3_aug-cc-pVTZ.dat index 18434749..84c38d93 100644 --- a/static/data/abs/hydrogen_sulfide_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/hydrogen_sulfide_CCSDT-3_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : MRCC # method : CCSDT-3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/hydrogen_sulfide_CCSDTQ_6-31+G(d).dat b/static/data/abs/hydrogen_sulfide_CCSDTQ_6-31+G(d).dat index 2cdc3c32..a80f89de 100644 --- a/static/data/abs/hydrogen_sulfide_CCSDTQ_6-31+G(d).dat +++ b/static/data/abs/hydrogen_sulfide_CCSDTQ_6-31+G(d).dat @@ -3,7 +3,7 @@ # code : # method : CCSDTQ,6-31+G(d) # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/hydrogen_sulfide_CCSDT_6-31+G(d).dat b/static/data/abs/hydrogen_sulfide_CCSDT_6-31+G(d).dat index f7bb9ac1..a9037ca1 100644 --- a/static/data/abs/hydrogen_sulfide_CCSDT_6-31+G(d).dat +++ b/static/data/abs/hydrogen_sulfide_CCSDT_6-31+G(d).dat @@ -3,7 +3,7 @@ # code : # method : CCSDT,6-31+G(d) # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/hydrogen_sulfide_CCSD_aug-cc-pVTZ.dat b/static/data/abs/hydrogen_sulfide_CCSD_aug-cc-pVTZ.dat index 45e2ce5b..f00248d2 100644 --- a/static/data/abs/hydrogen_sulfide_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/hydrogen_sulfide_CCSD_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : MRCC # method : CCSD,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/hydrogen_sulfide_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/hydrogen_sulfide_CIS(D)_aug-cc-pVTZ.dat index 2e3a565f..b87ac5d9 100644 --- a/static/data/abs/hydrogen_sulfide_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/hydrogen_sulfide_CIS(D)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : MRCC # method : CIS(D),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/hydrogen_sulfide_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/hydrogen_sulfide_STEOM-CCSD_aug-cc-pVTZ.dat index 1e953763..9a00df33 100644 --- a/static/data/abs/hydrogen_sulfide_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/hydrogen_sulfide_STEOM-CCSD_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : MRCC # method : STEOM-CCSD,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/imidazole_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/imidazole_ADC(2)_aug-cc-pVTZ.dat index 575e0e03..aa5ea22c 100644 --- a/static/data/abs/imidazole_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/imidazole_ADC(2)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : Q-Chem # method : ADC(2),aug-cc-pVTZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/imidazole_CC2_aug-cc-pVTZ.dat b/static/data/abs/imidazole_CC2_aug-cc-pVTZ.dat index 24572bdd..39afef6c 100644 --- a/static/data/abs/imidazole_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/imidazole_CC2_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : Dalton # method : CC2,aug-cc-pVTZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/imidazole_CC3(FC)_6-31+G(d).dat b/static/data/abs/imidazole_CC3(FC)_6-31+G(d).dat index 1a8abd27..e67f92ef 100644 --- a/static/data/abs/imidazole_CC3(FC)_6-31+G(d).dat +++ b/static/data/abs/imidazole_CC3(FC)_6-31+G(d).dat @@ -3,7 +3,7 @@ # code : CFOUR # method : CC3(FC),6-31+G(d) # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/imidazole_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/imidazole_CC3(FC)_aug-cc-pVDZ.dat index b026c044..a51c7125 100644 --- a/static/data/abs/imidazole_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/imidazole_CC3(FC)_aug-cc-pVDZ.dat @@ -3,7 +3,7 @@ # code : CFOUR # method : CC3(FC),aug-cc-pVDZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/imidazole_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/imidazole_CC3(FC)_aug-cc-pVQZ.dat index 4a6662bc..24a29ddc 100644 --- a/static/data/abs/imidazole_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/imidazole_CC3(FC)_aug-cc-pVQZ.dat @@ -3,7 +3,7 @@ # code : CFOUR # method : CC3(FC),aug-cc-pVQZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/imidazole_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/imidazole_CC3(FC)_aug-cc-pVTZ.dat index 970a0bfd..c27221bc 100644 --- a/static/data/abs/imidazole_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/imidazole_CC3(FC)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : CFOUR # method : CC3(FC),aug-cc-pVTZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/imidazole_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/imidazole_CCSDR(3)_aug-cc-pVTZ.dat index bbc02d5f..9a870110 100644 --- a/static/data/abs/imidazole_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/imidazole_CCSDR(3)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : Dalton # method : CCSDR(3),aug-cc-pVTZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/imidazole_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/imidazole_CCSDT-3_aug-cc-pVTZ.dat index 67e5f469..f064e4ea 100644 --- a/static/data/abs/imidazole_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/imidazole_CCSDT-3_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : CFOUR # method : CCSDT-3,aug-cc-pVTZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/imidazole_CCSD_aug-cc-pVTZ.dat b/static/data/abs/imidazole_CCSD_aug-cc-pVTZ.dat index ef78eb6d..218befce 100644 --- a/static/data/abs/imidazole_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/imidazole_CCSD_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : Dalton # method : CCSD,aug-cc-pVTZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/imidazole_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/imidazole_CIS(D)_aug-cc-pVTZ.dat index 595a0c7f..81f4260b 100644 --- a/static/data/abs/imidazole_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/imidazole_CIS(D)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : Gaussian # method : CIS(D),aug-cc-pVTZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/imidazole_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/imidazole_STEOM-CCSD_aug-cc-pVTZ.dat index 2f3b752a..098f959a 100644 --- a/static/data/abs/imidazole_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/imidazole_STEOM-CCSD_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : ORCA # method : STEOM-CCSD,aug-cc-pVTZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/isobutene_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/isobutene_ADC(2)_aug-cc-pVTZ.dat index e7235c48..adc7316c 100644 --- a/static/data/abs/isobutene_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/isobutene_ADC(2)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : Q-Chem # method : ADC(2),aug-cc-pVTZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/isobutene_CC2_aug-cc-pVTZ.dat b/static/data/abs/isobutene_CC2_aug-cc-pVTZ.dat index 93a66277..8eee5d86 100644 --- a/static/data/abs/isobutene_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/isobutene_CC2_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : Dalton # method : CC2,aug-cc-pVTZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/isobutene_CC3(FC)_6-31+G(d).dat b/static/data/abs/isobutene_CC3(FC)_6-31+G(d).dat index 0a630f2c..e422312b 100644 --- a/static/data/abs/isobutene_CC3(FC)_6-31+G(d).dat +++ b/static/data/abs/isobutene_CC3(FC)_6-31+G(d).dat @@ -3,7 +3,7 @@ # code : CFOUR # method : CC3(FC),6-31+G(d) # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/isobutene_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/isobutene_CC3(FC)_aug-cc-pVDZ.dat index 13e28a2a..e789ea15 100644 --- a/static/data/abs/isobutene_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/isobutene_CC3(FC)_aug-cc-pVDZ.dat @@ -3,7 +3,7 @@ # code : CFOUR # method : CC3(FC),aug-cc-pVDZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/isobutene_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/isobutene_CC3(FC)_aug-cc-pVQZ.dat index 38ef548d..29f7c3fc 100644 --- a/static/data/abs/isobutene_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/isobutene_CC3(FC)_aug-cc-pVQZ.dat @@ -3,7 +3,7 @@ # code : CFOUR # method : CC3(FC),aug-cc-pVQZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/isobutene_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/isobutene_CC3(FC)_aug-cc-pVTZ.dat index 857c4402..cb27a337 100644 --- a/static/data/abs/isobutene_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/isobutene_CC3(FC)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : CFOUR # method : CC3(FC),aug-cc-pVTZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/isobutene_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/isobutene_CC3(Full)_aug-cc-pVQZ.dat index 8ef6a384..c6fd0b05 100644 --- a/static/data/abs/isobutene_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/isobutene_CC3(Full)_aug-cc-pVQZ.dat @@ -3,7 +3,7 @@ # code : CFOUR # method : CC3(Full),aug-cc-pVQZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/isobutene_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/isobutene_CCSDR(3)_aug-cc-pVTZ.dat index cd385a7e..aa6f5d59 100644 --- a/static/data/abs/isobutene_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/isobutene_CCSDR(3)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : Dalton # method : CCSDR(3),aug-cc-pVTZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/isobutene_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/isobutene_CCSDT-3_aug-cc-pVTZ.dat index 999e0f4a..49f5efbb 100644 --- a/static/data/abs/isobutene_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/isobutene_CCSDT-3_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : CFOUR # method : CCSDT-3,aug-cc-pVTZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/isobutene_CCSD_aug-cc-pVTZ.dat b/static/data/abs/isobutene_CCSD_aug-cc-pVTZ.dat index 8ae2ec98..80aab7c0 100644 --- a/static/data/abs/isobutene_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/isobutene_CCSD_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : Dalton # method : CCSD,aug-cc-pVTZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/isobutene_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/isobutene_CIS(D)_aug-cc-pVTZ.dat index 0e74338f..4e4e2908 100644 --- a/static/data/abs/isobutene_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/isobutene_CIS(D)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : Gaussian # method : CIS(D),aug-cc-pVTZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/isobutene_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/isobutene_STEOM-CCSD_aug-cc-pVTZ.dat index fb829b6f..b88f601c 100644 --- a/static/data/abs/isobutene_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/isobutene_STEOM-CCSD_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : ORCA # method : STEOM-CCSD,aug-cc-pVTZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/ketene_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/ketene_ADC(2)_aug-cc-pVTZ.dat index 4986094a..1eb0b211 100644 --- a/static/data/abs/ketene_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/ketene_ADC(2)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : MRCC # method : ADC(2),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/ketene_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/ketene_ADC(3)_aug-cc-pVTZ.dat index 44398118..06893a66 100644 --- a/static/data/abs/ketene_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/ketene_ADC(3)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : MRCC # method : ADC(3),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/ketene_CC2_aug-cc-pVTZ.dat b/static/data/abs/ketene_CC2_aug-cc-pVTZ.dat index bfe1efe5..f157d8b2 100644 --- a/static/data/abs/ketene_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/ketene_CC2_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : MRCC # method : CC2,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/ketene_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/ketene_CC3(FC)_aug-cc-pVDZ.dat index b5b80258..7d34d757 100644 --- a/static/data/abs/ketene_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/ketene_CC3(FC)_aug-cc-pVDZ.dat @@ -3,7 +3,7 @@ # code : Dalton # method : CC3(FC),aug-cc-pVDZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/ketene_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/ketene_CC3(FC)_aug-cc-pVQZ.dat index 63d51909..a613f72f 100644 --- a/static/data/abs/ketene_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/ketene_CC3(FC)_aug-cc-pVQZ.dat @@ -3,7 +3,7 @@ # code : Dalton # method : CC3(FC),aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/ketene_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/ketene_CC3(FC)_aug-cc-pVTZ.dat index c5d7e9c1..b4f11f31 100644 --- a/static/data/abs/ketene_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/ketene_CC3(FC)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : Dalton # method : CC3(FC),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/ketene_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/ketene_CC3(Full)_aug-cc-pVQZ.dat index efe47980..ee9d87f3 100644 --- a/static/data/abs/ketene_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/ketene_CC3(Full)_aug-cc-pVQZ.dat @@ -3,7 +3,7 @@ # code : Dalton # method : CC3(Full),aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/ketene_CC3(Full)_d-aug-cc-pVQZ.dat b/static/data/abs/ketene_CC3(Full)_d-aug-cc-pVQZ.dat index 9604a61d..765c4213 100644 --- a/static/data/abs/ketene_CC3(Full)_d-aug-cc-pVQZ.dat +++ b/static/data/abs/ketene_CC3(Full)_d-aug-cc-pVQZ.dat @@ -3,7 +3,7 @@ # code : Dalton # method : CC3(Full),d-aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/ketene_CC3_6-31+G(d).dat b/static/data/abs/ketene_CC3_6-31+G(d).dat index be870d7d..36671d11 100644 --- a/static/data/abs/ketene_CC3_6-31+G(d).dat +++ b/static/data/abs/ketene_CC3_6-31+G(d).dat @@ -3,7 +3,7 @@ # code : # method : CC3,6-31+G(d) # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/ketene_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/ketene_CCSDR(3)_aug-cc-pVTZ.dat index e3131c58..f2190fef 100644 --- a/static/data/abs/ketene_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/ketene_CCSDR(3)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : MRCC # method : CCSDR(3),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/ketene_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/ketene_CCSDT-3_aug-cc-pVTZ.dat index 0b2a9f8d..fadd1d37 100644 --- a/static/data/abs/ketene_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/ketene_CCSDT-3_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : MRCC # method : CCSDT-3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/ketene_CCSDT_6-31+G(d).dat b/static/data/abs/ketene_CCSDT_6-31+G(d).dat index ad353423..de5b8683 100644 --- a/static/data/abs/ketene_CCSDT_6-31+G(d).dat +++ b/static/data/abs/ketene_CCSDT_6-31+G(d).dat @@ -3,7 +3,7 @@ # code : # method : CCSDT,6-31+G(d) # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/ketene_CCSD_aug-cc-pVTZ.dat b/static/data/abs/ketene_CCSD_aug-cc-pVTZ.dat index c0a82508..51930349 100644 --- a/static/data/abs/ketene_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/ketene_CCSD_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : MRCC # method : CCSD,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/ketene_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/ketene_CIS(D)_aug-cc-pVTZ.dat index 3acb1651..86b22137 100644 --- a/static/data/abs/ketene_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/ketene_CIS(D)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : MRCC # method : CIS(D),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/ketene_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/ketene_STEOM-CCSD_aug-cc-pVTZ.dat index ff6dbbf2..421326ab 100644 --- a/static/data/abs/ketene_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/ketene_STEOM-CCSD_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : MRCC # method : STEOM-CCSD,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/methanimine_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/methanimine_ADC(2)_aug-cc-pVTZ.dat index d186aaeb..841aeda1 100644 --- a/static/data/abs/methanimine_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/methanimine_ADC(2)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : MRCC # method : ADC(2),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/methanimine_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/methanimine_ADC(3)_aug-cc-pVTZ.dat index c7edc77f..b23c96ec 100644 --- a/static/data/abs/methanimine_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/methanimine_ADC(3)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : MRCC # method : ADC(3),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/methanimine_CC2_aug-cc-pVTZ.dat b/static/data/abs/methanimine_CC2_aug-cc-pVTZ.dat index 42f7adc2..dce323b1 100644 --- a/static/data/abs/methanimine_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/methanimine_CC2_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : MRCC # method : CC2,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/methanimine_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/methanimine_CC3(FC)_aug-cc-pVDZ.dat index fa723beb..d8b06967 100644 --- a/static/data/abs/methanimine_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/methanimine_CC3(FC)_aug-cc-pVDZ.dat @@ -3,7 +3,7 @@ # code : Dalton # method : CC3(FC),aug-cc-pVDZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/methanimine_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/methanimine_CC3(FC)_aug-cc-pVQZ.dat index 0ad3cf9b..53a76558 100644 --- a/static/data/abs/methanimine_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/methanimine_CC3(FC)_aug-cc-pVQZ.dat @@ -3,7 +3,7 @@ # code : Dalton # method : CC3(FC),aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/methanimine_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/methanimine_CC3(FC)_aug-cc-pVTZ.dat index d7ec73d0..5357734e 100644 --- a/static/data/abs/methanimine_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/methanimine_CC3(FC)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : Dalton # method : CC3(FC),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/methanimine_CC3(FC)_d-aug-cc-pVQZ.dat b/static/data/abs/methanimine_CC3(FC)_d-aug-cc-pVQZ.dat index e9422e3b..0a2117ea 100644 --- a/static/data/abs/methanimine_CC3(FC)_d-aug-cc-pVQZ.dat +++ b/static/data/abs/methanimine_CC3(FC)_d-aug-cc-pVQZ.dat @@ -3,7 +3,7 @@ # code : Dalton # method : CC3(FC),d-aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/methanimine_CC3(Full)_aug-cc-pV5Z.dat b/static/data/abs/methanimine_CC3(Full)_aug-cc-pV5Z.dat index b8891bda..c5aa1c00 100644 --- a/static/data/abs/methanimine_CC3(Full)_aug-cc-pV5Z.dat +++ b/static/data/abs/methanimine_CC3(Full)_aug-cc-pV5Z.dat @@ -3,7 +3,7 @@ # code : Dalton # method : CC3(Full),aug-cc-pV5Z # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/methanimine_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/methanimine_CC3(Full)_aug-cc-pVQZ.dat index 295bb1f9..725056c5 100644 --- a/static/data/abs/methanimine_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/methanimine_CC3(Full)_aug-cc-pVQZ.dat @@ -3,7 +3,7 @@ # code : Dalton # method : CC3(Full),aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/methanimine_CC3(Full)_d-aug-cc-pVQZ.dat b/static/data/abs/methanimine_CC3(Full)_d-aug-cc-pVQZ.dat index 6a1d5a28..e75d7a20 100644 --- a/static/data/abs/methanimine_CC3(Full)_d-aug-cc-pVQZ.dat +++ b/static/data/abs/methanimine_CC3(Full)_d-aug-cc-pVQZ.dat @@ -3,7 +3,7 @@ # code : Dalton # method : CC3(Full),d-aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/methanimine_CC3_6-31+G(d).dat b/static/data/abs/methanimine_CC3_6-31+G(d).dat index c39d9a19..871ed0b4 100644 --- a/static/data/abs/methanimine_CC3_6-31+G(d).dat +++ b/static/data/abs/methanimine_CC3_6-31+G(d).dat @@ -3,7 +3,7 @@ # code : # method : CC3,6-31+G(d) # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/methanimine_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/methanimine_CCSDR(3)_aug-cc-pVTZ.dat index 28fff2fb..dd9a1240 100644 --- a/static/data/abs/methanimine_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/methanimine_CCSDR(3)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : MRCC # method : CCSDR(3),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/methanimine_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/methanimine_CCSDT-3_aug-cc-pVTZ.dat index 22fabd5f..a14463c1 100644 --- a/static/data/abs/methanimine_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/methanimine_CCSDT-3_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : MRCC # method : CCSDT-3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/methanimine_CCSDTQ_6-31+G(d).dat b/static/data/abs/methanimine_CCSDTQ_6-31+G(d).dat index d62fa34c..f8dc4a52 100644 --- a/static/data/abs/methanimine_CCSDTQ_6-31+G(d).dat +++ b/static/data/abs/methanimine_CCSDTQ_6-31+G(d).dat @@ -3,7 +3,7 @@ # code : # method : CCSDTQ,6-31+G(d) # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/methanimine_CCSDTQ_aug-cc-pVTZ.dat b/static/data/abs/methanimine_CCSDTQ_aug-cc-pVTZ.dat index fa3942bf..9856cfa8 100644 --- a/static/data/abs/methanimine_CCSDTQ_aug-cc-pVTZ.dat +++ b/static/data/abs/methanimine_CCSDTQ_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : MRCC # method : CCSDTQ,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/methanimine_CCSDT_6-31+G(d).dat b/static/data/abs/methanimine_CCSDT_6-31+G(d).dat index d4a632d9..186e38b0 100644 --- a/static/data/abs/methanimine_CCSDT_6-31+G(d).dat +++ b/static/data/abs/methanimine_CCSDT_6-31+G(d).dat @@ -3,7 +3,7 @@ # code : # method : CCSDT,6-31+G(d) # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/methanimine_CCSD_aug-cc-pVTZ.dat b/static/data/abs/methanimine_CCSD_aug-cc-pVTZ.dat index eecdd0bc..4bf118cb 100644 --- a/static/data/abs/methanimine_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/methanimine_CCSD_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : MRCC # method : CCSD,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/methanimine_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/methanimine_CIS(D)_aug-cc-pVTZ.dat index e5e0f85b..289667cb 100644 --- a/static/data/abs/methanimine_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/methanimine_CIS(D)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : MRCC # method : CIS(D),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/methanimine_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/methanimine_STEOM-CCSD_aug-cc-pVTZ.dat index ea9c0d02..167e24db 100644 --- a/static/data/abs/methanimine_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/methanimine_STEOM-CCSD_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : MRCC # method : STEOM-CCSD,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/methylenecyclopropene_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/methylenecyclopropene_ADC(2)_aug-cc-pVTZ.dat index bd8582bb..4e31d820 100644 --- a/static/data/abs/methylenecyclopropene_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/methylenecyclopropene_ADC(2)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : Q-Chem # method : ADC(2),aug-cc-pVTZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/methylenecyclopropene_CC2_aug-cc-pVTZ.dat b/static/data/abs/methylenecyclopropene_CC2_aug-cc-pVTZ.dat index b2f8b58b..41feb34a 100644 --- a/static/data/abs/methylenecyclopropene_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/methylenecyclopropene_CC2_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : Dalton # method : CC2,aug-cc-pVTZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/methylenecyclopropene_CC3(FC)_6-31+G(d).dat b/static/data/abs/methylenecyclopropene_CC3(FC)_6-31+G(d).dat index f12d5aed..566e69b9 100644 --- a/static/data/abs/methylenecyclopropene_CC3(FC)_6-31+G(d).dat +++ b/static/data/abs/methylenecyclopropene_CC3(FC)_6-31+G(d).dat @@ -3,7 +3,7 @@ # code : CFOUR # method : CC3(FC),6-31+G(d) # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/methylenecyclopropene_CC3(FC)_aug-cc-pV5Z.dat b/static/data/abs/methylenecyclopropene_CC3(FC)_aug-cc-pV5Z.dat index 863288d5..147a3c08 100644 --- a/static/data/abs/methylenecyclopropene_CC3(FC)_aug-cc-pV5Z.dat +++ b/static/data/abs/methylenecyclopropene_CC3(FC)_aug-cc-pV5Z.dat @@ -3,7 +3,7 @@ # code : CFOUR # method : CC3(FC),aug-cc-pV5Z # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/methylenecyclopropene_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/methylenecyclopropene_CC3(FC)_aug-cc-pVDZ.dat index 1c004943..574f257b 100644 --- a/static/data/abs/methylenecyclopropene_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/methylenecyclopropene_CC3(FC)_aug-cc-pVDZ.dat @@ -3,7 +3,7 @@ # code : CFOUR # method : CC3(FC),aug-cc-pVDZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/methylenecyclopropene_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/methylenecyclopropene_CC3(FC)_aug-cc-pVQZ.dat index ea55e7a0..86a36c94 100644 --- a/static/data/abs/methylenecyclopropene_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/methylenecyclopropene_CC3(FC)_aug-cc-pVQZ.dat @@ -3,7 +3,7 @@ # code : CFOUR # method : CC3(FC),aug-cc-pVQZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/methylenecyclopropene_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/methylenecyclopropene_CC3(FC)_aug-cc-pVTZ.dat index b975d5ae..b026f435 100644 --- a/static/data/abs/methylenecyclopropene_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/methylenecyclopropene_CC3(FC)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : CFOUR # method : CC3(FC),aug-cc-pVTZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/methylenecyclopropene_CC3(FC)_d-aug-cc-pVQZ.dat b/static/data/abs/methylenecyclopropene_CC3(FC)_d-aug-cc-pVQZ.dat index 1fc248e4..141772ac 100644 --- a/static/data/abs/methylenecyclopropene_CC3(FC)_d-aug-cc-pVQZ.dat +++ b/static/data/abs/methylenecyclopropene_CC3(FC)_d-aug-cc-pVQZ.dat @@ -3,7 +3,7 @@ # code : CFOUR # method : CC3(FC),d-aug-cc-pVQZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/methylenecyclopropene_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/methylenecyclopropene_CC3(Full)_aug-cc-pVQZ.dat index a9e7e0c0..8f8a7072 100644 --- a/static/data/abs/methylenecyclopropene_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/methylenecyclopropene_CC3(Full)_aug-cc-pVQZ.dat @@ -3,7 +3,7 @@ # code : CFOUR # method : CC3(Full),aug-cc-pVQZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/methylenecyclopropene_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/methylenecyclopropene_CCSDR(3)_aug-cc-pVTZ.dat index e591dc87..8ec616df 100644 --- a/static/data/abs/methylenecyclopropene_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/methylenecyclopropene_CCSDR(3)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : Dalton # method : CCSDR(3),aug-cc-pVTZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/methylenecyclopropene_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/methylenecyclopropene_CCSDT-3_aug-cc-pVTZ.dat index b9365173..0719a7d0 100644 --- a/static/data/abs/methylenecyclopropene_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/methylenecyclopropene_CCSDT-3_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : CFOUR # method : CCSDT-3,aug-cc-pVTZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/methylenecyclopropene_CCSD_aug-cc-pVTZ.dat b/static/data/abs/methylenecyclopropene_CCSD_aug-cc-pVTZ.dat index 2d15a36b..5c04d7a0 100644 --- a/static/data/abs/methylenecyclopropene_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/methylenecyclopropene_CCSD_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : Dalton # method : CCSD,aug-cc-pVTZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/methylenecyclopropene_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/methylenecyclopropene_CIS(D)_aug-cc-pVTZ.dat index 269b2580..8ad30f3d 100644 --- a/static/data/abs/methylenecyclopropene_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/methylenecyclopropene_CIS(D)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : Gaussian # method : CIS(D),aug-cc-pVTZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/methylenecyclopropene_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/methylenecyclopropene_STEOM-CCSD_aug-cc-pVTZ.dat index 9ca3104b..26f64fc7 100644 --- a/static/data/abs/methylenecyclopropene_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/methylenecyclopropene_STEOM-CCSD_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : ORCA # method : STEOM-CCSD,aug-cc-pVTZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/nco_RO-CC3_aug-cc-pVTZ.dat b/static/data/abs/nco_RO-CC3_aug-cc-pVTZ.dat index bf528847..07d6429c 100644 --- a/static/data/abs/nco_RO-CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/nco_RO-CC3_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : RO-CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/nco_RO-CCSD_aug-cc-pVTZ.dat b/static/data/abs/nco_RO-CCSD_aug-cc-pVTZ.dat index 1c2e80a9..4465ce90 100644 --- a/static/data/abs/nco_RO-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/nco_RO-CCSD_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : RO-CCSD,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/nco_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/nco_TBE(FC)_aug-cc-pVTZ.dat index f61ca522..e5f26941 100644 --- a/static/data/abs/nco_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/nco_TBE(FC)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : TBE(FC),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/nco_U-CC3_aug-cc-pVTZ.dat b/static/data/abs/nco_U-CC3_aug-cc-pVTZ.dat index 730ba0b2..4e5ae64b 100644 --- a/static/data/abs/nco_U-CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/nco_U-CC3_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : U-CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/nco_U-CCSD_aug-cc-pVTZ.dat b/static/data/abs/nco_U-CCSD_aug-cc-pVTZ.dat index 4a745bfd..e407b97a 100644 --- a/static/data/abs/nco_U-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/nco_U-CCSD_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : U-CCSD,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/nh2_RO-CC3_aug-cc-pVTZ.dat b/static/data/abs/nh2_RO-CC3_aug-cc-pVTZ.dat index 6641fa1f..808f6355 100644 --- a/static/data/abs/nh2_RO-CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/nh2_RO-CC3_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : RO-CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/nh2_RO-CCSD_aug-cc-pVTZ.dat b/static/data/abs/nh2_RO-CCSD_aug-cc-pVTZ.dat index 2b1d8355..69efb284 100644 --- a/static/data/abs/nh2_RO-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/nh2_RO-CCSD_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : RO-CCSD,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/nh2_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/nh2_TBE(FC)_aug-cc-pVTZ.dat index 2dcfe37e..fd63a60f 100644 --- a/static/data/abs/nh2_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/nh2_TBE(FC)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : TBE(FC),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/nh2_U-CC3_aug-cc-pVTZ.dat b/static/data/abs/nh2_U-CC3_aug-cc-pVTZ.dat index 7a194144..d7e91e95 100644 --- a/static/data/abs/nh2_U-CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/nh2_U-CC3_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : U-CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/nh2_U-CCSD_aug-cc-pVTZ.dat b/static/data/abs/nh2_U-CCSD_aug-cc-pVTZ.dat index d9faa4c6..bed248a8 100644 --- a/static/data/abs/nh2_U-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/nh2_U-CCSD_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : U-CCSD,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/nitromethyl_RO-CC3_aug-cc-pVTZ.dat b/static/data/abs/nitromethyl_RO-CC3_aug-cc-pVTZ.dat index 96f8badc..0a1dea21 100644 --- a/static/data/abs/nitromethyl_RO-CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/nitromethyl_RO-CC3_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : RO-CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/nitromethyl_RO-CCSD_aug-cc-pVTZ.dat b/static/data/abs/nitromethyl_RO-CCSD_aug-cc-pVTZ.dat index 824cbaba..43c6f0d8 100644 --- a/static/data/abs/nitromethyl_RO-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/nitromethyl_RO-CCSD_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : RO-CCSD,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/nitromethyl_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/nitromethyl_TBE(FC)_aug-cc-pVTZ.dat index 6abd31ae..c8bb7968 100644 --- a/static/data/abs/nitromethyl_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/nitromethyl_TBE(FC)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : TBE(FC),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/nitromethyl_U-CC3_aug-cc-pVTZ.dat b/static/data/abs/nitromethyl_U-CC3_aug-cc-pVTZ.dat index f118d9f7..eee89622 100644 --- a/static/data/abs/nitromethyl_U-CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/nitromethyl_U-CC3_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : U-CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/nitromethyl_U-CCSD_aug-cc-pVTZ.dat b/static/data/abs/nitromethyl_U-CCSD_aug-cc-pVTZ.dat index 7cd9b8f7..da7a7d7d 100644 --- a/static/data/abs/nitromethyl_U-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/nitromethyl_U-CCSD_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : U-CCSD,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/nitrosomethane_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/nitrosomethane_ADC(2)_aug-cc-pVTZ.dat index b8dc1730..980af687 100644 --- a/static/data/abs/nitrosomethane_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/nitrosomethane_ADC(2)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : MRCC # method : ADC(2),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/nitrosomethane_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/nitrosomethane_ADC(3)_aug-cc-pVTZ.dat index 82c636a9..7c42ee47 100644 --- a/static/data/abs/nitrosomethane_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/nitrosomethane_ADC(3)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : MRCC # method : ADC(3),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/nitrosomethane_CC2_aug-cc-pVTZ.dat b/static/data/abs/nitrosomethane_CC2_aug-cc-pVTZ.dat index 36e6c0a0..5a26d29f 100644 --- a/static/data/abs/nitrosomethane_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/nitrosomethane_CC2_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : MRCC # method : CC2,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/nitrosomethane_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/nitrosomethane_CC3(FC)_aug-cc-pVDZ.dat index 71eaa2b8..1a60696f 100644 --- a/static/data/abs/nitrosomethane_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/nitrosomethane_CC3(FC)_aug-cc-pVDZ.dat @@ -3,7 +3,7 @@ # code : Dalton # method : CC3(FC),aug-cc-pVDZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/nitrosomethane_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/nitrosomethane_CC3(FC)_aug-cc-pVQZ.dat index 924f7128..a586a6d7 100644 --- a/static/data/abs/nitrosomethane_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/nitrosomethane_CC3(FC)_aug-cc-pVQZ.dat @@ -3,7 +3,7 @@ # code : Dalton # method : CC3(FC),aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/nitrosomethane_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/nitrosomethane_CC3(FC)_aug-cc-pVTZ.dat index c433da76..767c158d 100644 --- a/static/data/abs/nitrosomethane_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/nitrosomethane_CC3(FC)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : Dalton # method : CC3(FC),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/nitrosomethane_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/nitrosomethane_CC3(Full)_aug-cc-pVQZ.dat index 560c7b47..1c84fb0e 100644 --- a/static/data/abs/nitrosomethane_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/nitrosomethane_CC3(Full)_aug-cc-pVQZ.dat @@ -3,7 +3,7 @@ # code : Dalton # method : CC3(Full),aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/nitrosomethane_CC3_6-31+G(d).dat b/static/data/abs/nitrosomethane_CC3_6-31+G(d).dat index 6cab9ee1..a15c3d8f 100644 --- a/static/data/abs/nitrosomethane_CC3_6-31+G(d).dat +++ b/static/data/abs/nitrosomethane_CC3_6-31+G(d).dat @@ -3,7 +3,7 @@ # code : # method : CC3,6-31+G(d) # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/nitrosomethane_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/nitrosomethane_CCSDR(3)_aug-cc-pVTZ.dat index 50b59b35..543b90e5 100644 --- a/static/data/abs/nitrosomethane_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/nitrosomethane_CCSDR(3)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : MRCC # method : CCSDR(3),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/nitrosomethane_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/nitrosomethane_CCSDT-3_aug-cc-pVTZ.dat index aac0a3aa..67342f85 100644 --- a/static/data/abs/nitrosomethane_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/nitrosomethane_CCSDT-3_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : MRCC # method : CCSDT-3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/nitrosomethane_CCSDT_6-31+G(d).dat b/static/data/abs/nitrosomethane_CCSDT_6-31+G(d).dat index 159f8c74..586aa9e4 100644 --- a/static/data/abs/nitrosomethane_CCSDT_6-31+G(d).dat +++ b/static/data/abs/nitrosomethane_CCSDT_6-31+G(d).dat @@ -3,7 +3,7 @@ # code : # method : CCSDT,6-31+G(d) # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/nitrosomethane_CCSD_aug-cc-pVTZ.dat b/static/data/abs/nitrosomethane_CCSD_aug-cc-pVTZ.dat index 64ffa092..c6849f26 100644 --- a/static/data/abs/nitrosomethane_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/nitrosomethane_CCSD_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : MRCC # method : CCSD,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/nitrosomethane_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/nitrosomethane_CIS(D)_aug-cc-pVTZ.dat index cda1f7ab..118ea15b 100644 --- a/static/data/abs/nitrosomethane_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/nitrosomethane_CIS(D)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : MRCC # method : CIS(D),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/nitrosomethane_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/nitrosomethane_STEOM-CCSD_aug-cc-pVTZ.dat index eba8ed20..12fe9b60 100644 --- a/static/data/abs/nitrosomethane_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/nitrosomethane_STEOM-CCSD_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : MRCC # method : STEOM-CCSD,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/no_RO-CC3_aug-cc-pVTZ.dat b/static/data/abs/no_RO-CC3_aug-cc-pVTZ.dat index 3d76b29c..f23cfe90 100644 --- a/static/data/abs/no_RO-CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/no_RO-CC3_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : RO-CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/no_RO-CCSD_aug-cc-pVTZ.dat b/static/data/abs/no_RO-CCSD_aug-cc-pVTZ.dat index f1678137..21bfde53 100644 --- a/static/data/abs/no_RO-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/no_RO-CCSD_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : RO-CCSD,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/no_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/no_TBE(FC)_aug-cc-pVTZ.dat index 97150d90..a362ce2e 100644 --- a/static/data/abs/no_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/no_TBE(FC)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : TBE(FC),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/no_U-CC3_aug-cc-pVTZ.dat b/static/data/abs/no_U-CC3_aug-cc-pVTZ.dat index 791b19b6..dfee60dd 100644 --- a/static/data/abs/no_U-CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/no_U-CC3_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : U-CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/no_U-CCSD_aug-cc-pVTZ.dat b/static/data/abs/no_U-CCSD_aug-cc-pVTZ.dat index 9e5244ee..8fb0a6c1 100644 --- a/static/data/abs/no_U-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/no_U-CCSD_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : U-CCSD,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/oh_RO-CC3_aug-cc-pVTZ.dat b/static/data/abs/oh_RO-CC3_aug-cc-pVTZ.dat index 5858bb4f..af8ad3e7 100644 --- a/static/data/abs/oh_RO-CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/oh_RO-CC3_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : RO-CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/oh_RO-CCSD_aug-cc-pVTZ.dat b/static/data/abs/oh_RO-CCSD_aug-cc-pVTZ.dat index 6017b60a..204ea0c0 100644 --- a/static/data/abs/oh_RO-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/oh_RO-CCSD_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : RO-CCSD,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/oh_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/oh_TBE(FC)_aug-cc-pVTZ.dat index 580491bc..12017820 100644 --- a/static/data/abs/oh_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/oh_TBE(FC)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : TBE(FC),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/oh_U-CC3_aug-cc-pVTZ.dat b/static/data/abs/oh_U-CC3_aug-cc-pVTZ.dat index 68119fc7..d2c1a53e 100644 --- a/static/data/abs/oh_U-CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/oh_U-CC3_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : U-CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/oh_U-CCSD_aug-cc-pVTZ.dat b/static/data/abs/oh_U-CCSD_aug-cc-pVTZ.dat index 4f2c97a6..fed30095 100644 --- a/static/data/abs/oh_U-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/oh_U-CCSD_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : U-CCSD,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/ph2_RO-CC3_aug-cc-pVTZ.dat b/static/data/abs/ph2_RO-CC3_aug-cc-pVTZ.dat index 1480893e..9f2dc6ec 100644 --- a/static/data/abs/ph2_RO-CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/ph2_RO-CC3_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : RO-CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/ph2_RO-CCSD_aug-cc-pVTZ.dat b/static/data/abs/ph2_RO-CCSD_aug-cc-pVTZ.dat index 9c975c1d..364d2668 100644 --- a/static/data/abs/ph2_RO-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/ph2_RO-CCSD_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : RO-CCSD,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/ph2_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/ph2_TBE(FC)_aug-cc-pVTZ.dat index 1adeb76b..95af3515 100644 --- a/static/data/abs/ph2_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/ph2_TBE(FC)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : TBE(FC),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/ph2_U-CC3_aug-cc-pVTZ.dat b/static/data/abs/ph2_U-CC3_aug-cc-pVTZ.dat index be4c831b..f09fa54d 100644 --- a/static/data/abs/ph2_U-CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/ph2_U-CC3_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : U-CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/ph2_U-CCSD_aug-cc-pVTZ.dat b/static/data/abs/ph2_U-CCSD_aug-cc-pVTZ.dat index 5cc8f465..ba337956 100644 --- a/static/data/abs/ph2_U-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/ph2_U-CCSD_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : U-CCSD,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/propynal_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/propynal_ADC(2)_aug-cc-pVTZ.dat index 046ebba5..2a20f5b7 100644 --- a/static/data/abs/propynal_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/propynal_ADC(2)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : Q-Chem # method : ADC(2),aug-cc-pVTZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/propynal_CC2_aug-cc-pVTZ.dat b/static/data/abs/propynal_CC2_aug-cc-pVTZ.dat index de192a12..21b4f60c 100644 --- a/static/data/abs/propynal_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/propynal_CC2_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : Dalton # method : CC2,aug-cc-pVTZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/propynal_CC3(FC)_6-31+G(d).dat b/static/data/abs/propynal_CC3(FC)_6-31+G(d).dat index f6a0f0dc..9602d241 100644 --- a/static/data/abs/propynal_CC3(FC)_6-31+G(d).dat +++ b/static/data/abs/propynal_CC3(FC)_6-31+G(d).dat @@ -3,7 +3,7 @@ # code : CFOUR # method : CC3(FC),6-31+G(d) # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/propynal_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/propynal_CC3(FC)_aug-cc-pVDZ.dat index f81340b5..cc4905f4 100644 --- a/static/data/abs/propynal_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/propynal_CC3(FC)_aug-cc-pVDZ.dat @@ -3,7 +3,7 @@ # code : CFOUR # method : CC3(FC),aug-cc-pVDZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/propynal_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/propynal_CC3(FC)_aug-cc-pVQZ.dat index ce95931d..cfd13b0a 100644 --- a/static/data/abs/propynal_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/propynal_CC3(FC)_aug-cc-pVQZ.dat @@ -3,7 +3,7 @@ # code : CFOUR # method : CC3(FC),aug-cc-pVQZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/propynal_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/propynal_CC3(FC)_aug-cc-pVTZ.dat index 4ed8b383..1be5ff41 100644 --- a/static/data/abs/propynal_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/propynal_CC3(FC)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : CFOUR # method : CC3(FC),aug-cc-pVTZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/propynal_CC3(FC)_d-aug-cc-pVQZ.dat b/static/data/abs/propynal_CC3(FC)_d-aug-cc-pVQZ.dat index 9281da8a..8a3feac6 100644 --- a/static/data/abs/propynal_CC3(FC)_d-aug-cc-pVQZ.dat +++ b/static/data/abs/propynal_CC3(FC)_d-aug-cc-pVQZ.dat @@ -3,7 +3,7 @@ # code : CFOUR # method : CC3(FC),d-aug-cc-pVQZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/propynal_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/propynal_CC3(Full)_aug-cc-pVQZ.dat index 1cb6b71f..6919cbe6 100644 --- a/static/data/abs/propynal_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/propynal_CC3(Full)_aug-cc-pVQZ.dat @@ -3,7 +3,7 @@ # code : CFOUR # method : CC3(Full),aug-cc-pVQZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/propynal_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/propynal_CCSDR(3)_aug-cc-pVTZ.dat index cb83b1db..80f94673 100644 --- a/static/data/abs/propynal_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/propynal_CCSDR(3)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : Dalton # method : CCSDR(3),aug-cc-pVTZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/propynal_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/propynal_CCSDT-3_aug-cc-pVTZ.dat index 0abdf27e..0081f6f7 100644 --- a/static/data/abs/propynal_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/propynal_CCSDT-3_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : CFOUR # method : CCSDT-3,aug-cc-pVTZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/propynal_CCSD_aug-cc-pVTZ.dat b/static/data/abs/propynal_CCSD_aug-cc-pVTZ.dat index 87873c91..0794be8f 100644 --- a/static/data/abs/propynal_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/propynal_CCSD_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : Dalton # method : CCSD,aug-cc-pVTZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/propynal_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/propynal_CIS(D)_aug-cc-pVTZ.dat index ce893f67..b21bcf2f 100644 --- a/static/data/abs/propynal_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/propynal_CIS(D)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : Gaussian # method : CIS(D),aug-cc-pVTZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/propynal_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/propynal_STEOM-CCSD_aug-cc-pVTZ.dat index 03139003..67091209 100644 --- a/static/data/abs/propynal_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/propynal_STEOM-CCSD_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : ORCA # method : STEOM-CCSD,aug-cc-pVTZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/pyrazine_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/pyrazine_ADC(2)_aug-cc-pVTZ.dat index fcdc9ae3..1689e353 100644 --- a/static/data/abs/pyrazine_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/pyrazine_ADC(2)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : Q-Chem # method : ADC(2),aug-cc-pVTZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/pyrazine_CC2_aug-cc-pVTZ.dat b/static/data/abs/pyrazine_CC2_aug-cc-pVTZ.dat index b2677345..5e500803 100644 --- a/static/data/abs/pyrazine_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/pyrazine_CC2_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : Dalton # method : CC2,aug-cc-pVTZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/pyrazine_CC3(FC)_6-31+G(d).dat b/static/data/abs/pyrazine_CC3(FC)_6-31+G(d).dat index 9c10582d..79a62b64 100644 --- a/static/data/abs/pyrazine_CC3(FC)_6-31+G(d).dat +++ b/static/data/abs/pyrazine_CC3(FC)_6-31+G(d).dat @@ -3,7 +3,7 @@ # code : CFOUR # method : CC3(FC),6-31+G(d) # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/pyrazine_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/pyrazine_CC3(FC)_aug-cc-pVDZ.dat index 6c677461..ad501cf6 100644 --- a/static/data/abs/pyrazine_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/pyrazine_CC3(FC)_aug-cc-pVDZ.dat @@ -3,7 +3,7 @@ # code : CFOUR # method : CC3(FC),aug-cc-pVDZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/pyrazine_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/pyrazine_CC3(FC)_aug-cc-pVQZ.dat index 40d72c58..ad97423f 100644 --- a/static/data/abs/pyrazine_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/pyrazine_CC3(FC)_aug-cc-pVQZ.dat @@ -3,7 +3,7 @@ # code : CFOUR # method : CC3(FC),aug-cc-pVQZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/pyrazine_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/pyrazine_CC3(FC)_aug-cc-pVTZ.dat index a9c259f7..efae0884 100644 --- a/static/data/abs/pyrazine_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/pyrazine_CC3(FC)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : CFOUR # method : CC3(FC),aug-cc-pVTZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/pyrazine_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/pyrazine_CC3(Full)_aug-cc-pVQZ.dat index cb6227fd..e4276732 100644 --- a/static/data/abs/pyrazine_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/pyrazine_CC3(Full)_aug-cc-pVQZ.dat @@ -3,7 +3,7 @@ # code : CFOUR # method : CC3(Full),aug-cc-pVQZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/pyrazine_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/pyrazine_CCSDR(3)_aug-cc-pVTZ.dat index 00738143..a90fbc87 100644 --- a/static/data/abs/pyrazine_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/pyrazine_CCSDR(3)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : Dalton # method : CCSDR(3),aug-cc-pVTZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/pyrazine_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/pyrazine_CCSDT-3_aug-cc-pVTZ.dat index cb10ca7e..8d826d96 100644 --- a/static/data/abs/pyrazine_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/pyrazine_CCSDT-3_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : CFOUR # method : CCSDT-3,aug-cc-pVTZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/pyrazine_CCSD_aug-cc-pVTZ.dat b/static/data/abs/pyrazine_CCSD_aug-cc-pVTZ.dat index 796840f3..56658048 100644 --- a/static/data/abs/pyrazine_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/pyrazine_CCSD_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : Dalton # method : CCSD,aug-cc-pVTZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/pyrazine_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/pyrazine_CIS(D)_aug-cc-pVTZ.dat index b3ba264e..6601b084 100644 --- a/static/data/abs/pyrazine_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/pyrazine_CIS(D)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : Gaussian # method : CIS(D),aug-cc-pVTZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/pyrazine_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/pyrazine_STEOM-CCSD_aug-cc-pVTZ.dat index d19c1485..ce33e044 100644 --- a/static/data/abs/pyrazine_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/pyrazine_STEOM-CCSD_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : ORCA # method : STEOM-CCSD,aug-cc-pVTZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/pyridazine_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/pyridazine_ADC(2)_aug-cc-pVTZ.dat index 3800d2df..a31734de 100644 --- a/static/data/abs/pyridazine_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/pyridazine_ADC(2)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : Q-Chem # method : ADC(2),aug-cc-pVTZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/pyridazine_CC2_aug-cc-pVTZ.dat b/static/data/abs/pyridazine_CC2_aug-cc-pVTZ.dat index c307d4ae..b29bfebc 100644 --- a/static/data/abs/pyridazine_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/pyridazine_CC2_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : Dalton # method : CC2,aug-cc-pVTZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/pyridazine_CC3(FC)_6-31+G(d).dat b/static/data/abs/pyridazine_CC3(FC)_6-31+G(d).dat index 73489a9e..3dd98b43 100644 --- a/static/data/abs/pyridazine_CC3(FC)_6-31+G(d).dat +++ b/static/data/abs/pyridazine_CC3(FC)_6-31+G(d).dat @@ -3,7 +3,7 @@ # code : CFOUR # method : CC3(FC),6-31+G(d) # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/pyridazine_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/pyridazine_CC3(FC)_aug-cc-pVDZ.dat index 62464e02..37fa5b16 100644 --- a/static/data/abs/pyridazine_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/pyridazine_CC3(FC)_aug-cc-pVDZ.dat @@ -3,7 +3,7 @@ # code : CFOUR # method : CC3(FC),aug-cc-pVDZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/pyridazine_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/pyridazine_CC3(FC)_aug-cc-pVQZ.dat index 5055fd9f..171cf5d4 100644 --- a/static/data/abs/pyridazine_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/pyridazine_CC3(FC)_aug-cc-pVQZ.dat @@ -3,7 +3,7 @@ # code : CFOUR # method : CC3(FC),aug-cc-pVQZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/pyridazine_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/pyridazine_CC3(FC)_aug-cc-pVTZ.dat index 6e914ea5..08a8b270 100644 --- a/static/data/abs/pyridazine_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/pyridazine_CC3(FC)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : CFOUR # method : CC3(FC),aug-cc-pVTZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/pyridazine_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/pyridazine_CCSDR(3)_aug-cc-pVTZ.dat index d6804e8f..990168b4 100644 --- a/static/data/abs/pyridazine_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/pyridazine_CCSDR(3)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : Dalton # method : CCSDR(3),aug-cc-pVTZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/pyridazine_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/pyridazine_CCSDT-3_aug-cc-pVTZ.dat index dd4f02c5..13dbb85c 100644 --- a/static/data/abs/pyridazine_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/pyridazine_CCSDT-3_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : CFOUR # method : CCSDT-3,aug-cc-pVTZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/pyridazine_CCSD_aug-cc-pVTZ.dat b/static/data/abs/pyridazine_CCSD_aug-cc-pVTZ.dat index 6ca412dc..7cde0c37 100644 --- a/static/data/abs/pyridazine_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/pyridazine_CCSD_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : Dalton # method : CCSD,aug-cc-pVTZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/pyridazine_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/pyridazine_CIS(D)_aug-cc-pVTZ.dat index abbe7925..911afb72 100644 --- a/static/data/abs/pyridazine_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/pyridazine_CIS(D)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : Gaussian # method : CIS(D),aug-cc-pVTZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/pyridazine_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/pyridazine_STEOM-CCSD_aug-cc-pVTZ.dat index 10061889..df157c2f 100644 --- a/static/data/abs/pyridazine_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/pyridazine_STEOM-CCSD_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : ORCA # method : STEOM-CCSD,aug-cc-pVTZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/pyridine_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/pyridine_ADC(2)_aug-cc-pVTZ.dat index 5f84e530..b6b660c2 100644 --- a/static/data/abs/pyridine_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/pyridine_ADC(2)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : Q-Chem # method : ADC(2),aug-cc-pVTZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/pyridine_CC2_aug-cc-pVTZ.dat b/static/data/abs/pyridine_CC2_aug-cc-pVTZ.dat index 3988b9de..c8f31ac7 100644 --- a/static/data/abs/pyridine_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/pyridine_CC2_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : Dalton # method : CC2,aug-cc-pVTZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/pyridine_CC3(FC)_6-31+G(d).dat b/static/data/abs/pyridine_CC3(FC)_6-31+G(d).dat index 7779b86f..d84330ab 100644 --- a/static/data/abs/pyridine_CC3(FC)_6-31+G(d).dat +++ b/static/data/abs/pyridine_CC3(FC)_6-31+G(d).dat @@ -3,7 +3,7 @@ # code : CFOUR # method : CC3(FC),6-31+G(d) # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/pyridine_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/pyridine_CC3(FC)_aug-cc-pVDZ.dat index f9af2846..6ad62db2 100644 --- a/static/data/abs/pyridine_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/pyridine_CC3(FC)_aug-cc-pVDZ.dat @@ -3,7 +3,7 @@ # code : CFOUR # method : CC3(FC),aug-cc-pVDZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/pyridine_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/pyridine_CC3(FC)_aug-cc-pVQZ.dat index b77c8c5e..09686dc8 100644 --- a/static/data/abs/pyridine_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/pyridine_CC3(FC)_aug-cc-pVQZ.dat @@ -3,7 +3,7 @@ # code : CFOUR # method : CC3(FC),aug-cc-pVQZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/pyridine_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/pyridine_CC3(FC)_aug-cc-pVTZ.dat index 9db87dba..74bdee40 100644 --- a/static/data/abs/pyridine_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/pyridine_CC3(FC)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : CFOUR # method : CC3(FC),aug-cc-pVTZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/pyridine_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/pyridine_CCSDR(3)_aug-cc-pVTZ.dat index 4a5ce3de..d006dba7 100644 --- a/static/data/abs/pyridine_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/pyridine_CCSDR(3)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : Dalton # method : CCSDR(3),aug-cc-pVTZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/pyridine_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/pyridine_CCSDT-3_aug-cc-pVTZ.dat index e57992e4..6c8b34fd 100644 --- a/static/data/abs/pyridine_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/pyridine_CCSDT-3_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : CFOUR # method : CCSDT-3,aug-cc-pVTZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/pyridine_CCSD_aug-cc-pVTZ.dat b/static/data/abs/pyridine_CCSD_aug-cc-pVTZ.dat index 3f7e75c1..200b8894 100644 --- a/static/data/abs/pyridine_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/pyridine_CCSD_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : Dalton # method : CCSD,aug-cc-pVTZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/pyridine_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/pyridine_CIS(D)_aug-cc-pVTZ.dat index f7e23927..573cabf5 100644 --- a/static/data/abs/pyridine_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/pyridine_CIS(D)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : Gaussian # method : CIS(D),aug-cc-pVTZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/pyridine_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/pyridine_STEOM-CCSD_aug-cc-pVTZ.dat index 3fcef12c..d43a0a23 100644 --- a/static/data/abs/pyridine_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/pyridine_STEOM-CCSD_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : ORCA # method : STEOM-CCSD,aug-cc-pVTZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/pyrimidine_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/pyrimidine_ADC(2)_aug-cc-pVTZ.dat index ac595d80..2ef548bf 100644 --- a/static/data/abs/pyrimidine_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/pyrimidine_ADC(2)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : Q-Chem # method : ADC(2),aug-cc-pVTZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/pyrimidine_CC2_aug-cc-pVTZ.dat b/static/data/abs/pyrimidine_CC2_aug-cc-pVTZ.dat index b63fa330..ec5bddde 100644 --- a/static/data/abs/pyrimidine_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/pyrimidine_CC2_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : Dalton # method : CC2,aug-cc-pVTZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/pyrimidine_CC3(FC)_6-31+G(d).dat b/static/data/abs/pyrimidine_CC3(FC)_6-31+G(d).dat index d1740278..a2e860a8 100644 --- a/static/data/abs/pyrimidine_CC3(FC)_6-31+G(d).dat +++ b/static/data/abs/pyrimidine_CC3(FC)_6-31+G(d).dat @@ -3,7 +3,7 @@ # code : CFOUR # method : CC3(FC),6-31+G(d) # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/pyrimidine_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/pyrimidine_CC3(FC)_aug-cc-pVDZ.dat index 4ac9a614..e5b994df 100644 --- a/static/data/abs/pyrimidine_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/pyrimidine_CC3(FC)_aug-cc-pVDZ.dat @@ -3,7 +3,7 @@ # code : CFOUR # method : CC3(FC),aug-cc-pVDZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/pyrimidine_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/pyrimidine_CC3(FC)_aug-cc-pVQZ.dat index 527e1d4c..02f7ac4c 100644 --- a/static/data/abs/pyrimidine_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/pyrimidine_CC3(FC)_aug-cc-pVQZ.dat @@ -3,7 +3,7 @@ # code : CFOUR # method : CC3(FC),aug-cc-pVQZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/pyrimidine_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/pyrimidine_CC3(FC)_aug-cc-pVTZ.dat index 66d9f76e..6a1b5687 100644 --- a/static/data/abs/pyrimidine_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/pyrimidine_CC3(FC)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : CFOUR # method : CC3(FC),aug-cc-pVTZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/pyrimidine_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/pyrimidine_CCSDR(3)_aug-cc-pVTZ.dat index af9bc314..abbf38bb 100644 --- a/static/data/abs/pyrimidine_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/pyrimidine_CCSDR(3)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : Dalton # method : CCSDR(3),aug-cc-pVTZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/pyrimidine_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/pyrimidine_CCSDT-3_aug-cc-pVTZ.dat index a7e58c25..1637e005 100644 --- a/static/data/abs/pyrimidine_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/pyrimidine_CCSDT-3_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : CFOUR # method : CCSDT-3,aug-cc-pVTZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/pyrimidine_CCSD_aug-cc-pVTZ.dat b/static/data/abs/pyrimidine_CCSD_aug-cc-pVTZ.dat index dbc12435..94939658 100644 --- a/static/data/abs/pyrimidine_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/pyrimidine_CCSD_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : Dalton # method : CCSD,aug-cc-pVTZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/pyrimidine_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/pyrimidine_CIS(D)_aug-cc-pVTZ.dat index 53516291..adccd20a 100644 --- a/static/data/abs/pyrimidine_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/pyrimidine_CIS(D)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : Gaussian # method : CIS(D),aug-cc-pVTZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/pyrimidine_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/pyrimidine_STEOM-CCSD_aug-cc-pVTZ.dat index 0d624823..15ba84a5 100644 --- a/static/data/abs/pyrimidine_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/pyrimidine_STEOM-CCSD_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : ORCA # method : STEOM-CCSD,aug-cc-pVTZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/pyrrole_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/pyrrole_ADC(2)_aug-cc-pVTZ.dat index 74cc86a6..145cf4cc 100644 --- a/static/data/abs/pyrrole_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/pyrrole_ADC(2)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : Q-Chem # method : ADC(2),aug-cc-pVTZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/pyrrole_CC2_aug-cc-pVTZ.dat b/static/data/abs/pyrrole_CC2_aug-cc-pVTZ.dat index b80fcf3a..f56caf49 100644 --- a/static/data/abs/pyrrole_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/pyrrole_CC2_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : Dalton # method : CC2,aug-cc-pVTZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/pyrrole_CC3(FC)_6-31+G(d).dat b/static/data/abs/pyrrole_CC3(FC)_6-31+G(d).dat index 50a8c5f2..b746e601 100644 --- a/static/data/abs/pyrrole_CC3(FC)_6-31+G(d).dat +++ b/static/data/abs/pyrrole_CC3(FC)_6-31+G(d).dat @@ -3,7 +3,7 @@ # code : CFOUR # method : CC3(FC),6-31+G(d) # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/pyrrole_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/pyrrole_CC3(FC)_aug-cc-pVDZ.dat index 31aec12d..b537982a 100644 --- a/static/data/abs/pyrrole_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/pyrrole_CC3(FC)_aug-cc-pVDZ.dat @@ -3,7 +3,7 @@ # code : CFOUR # method : CC3(FC),aug-cc-pVDZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/pyrrole_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/pyrrole_CC3(FC)_aug-cc-pVQZ.dat index 787b3d66..9e98fd80 100644 --- a/static/data/abs/pyrrole_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/pyrrole_CC3(FC)_aug-cc-pVQZ.dat @@ -3,7 +3,7 @@ # code : CFOUR # method : CC3(FC),aug-cc-pVQZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/pyrrole_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/pyrrole_CC3(FC)_aug-cc-pVTZ.dat index d54f3f9b..86f6440d 100644 --- a/static/data/abs/pyrrole_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/pyrrole_CC3(FC)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : CFOUR # method : CC3(FC),aug-cc-pVTZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/pyrrole_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/pyrrole_CC3(Full)_aug-cc-pVQZ.dat index 2e8e108c..7ed82a29 100644 --- a/static/data/abs/pyrrole_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/pyrrole_CC3(Full)_aug-cc-pVQZ.dat @@ -3,7 +3,7 @@ # code : CFOUR # method : CC3(Full),aug-cc-pVQZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/pyrrole_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/pyrrole_CCSDR(3)_aug-cc-pVTZ.dat index e9acc5f8..d9118f5f 100644 --- a/static/data/abs/pyrrole_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/pyrrole_CCSDR(3)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : Dalton # method : CCSDR(3),aug-cc-pVTZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/pyrrole_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/pyrrole_CCSDT-3_aug-cc-pVTZ.dat index 7054da24..76fcb92c 100644 --- a/static/data/abs/pyrrole_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/pyrrole_CCSDT-3_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : CFOUR # method : CCSDT-3,aug-cc-pVTZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/pyrrole_CCSD_aug-cc-pVTZ.dat b/static/data/abs/pyrrole_CCSD_aug-cc-pVTZ.dat index 9521a223..7c27b65f 100644 --- a/static/data/abs/pyrrole_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/pyrrole_CCSD_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : Dalton # method : CCSD,aug-cc-pVTZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/pyrrole_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/pyrrole_CIS(D)_aug-cc-pVTZ.dat index db34e3d7..c3eab4bb 100644 --- a/static/data/abs/pyrrole_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/pyrrole_CIS(D)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : Gaussian # method : CIS(D),aug-cc-pVTZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/pyrrole_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/pyrrole_STEOM-CCSD_aug-cc-pVTZ.dat index 4c31c82c..cb69a09f 100644 --- a/static/data/abs/pyrrole_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/pyrrole_STEOM-CCSD_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : ORCA # method : STEOM-CCSD,aug-cc-pVTZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/sicl2_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/sicl2_ADC(2)_aug-cc-pVTZ.dat index df8139b9..00b10e85 100644 --- a/static/data/abs/sicl2_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/sicl2_ADC(2)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : ADC(2),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/sicl2_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/abs/sicl2_ADC(2.5)_aug-cc-pVTZ.dat index 33d82f0b..03754ea4 100644 --- a/static/data/abs/sicl2_ADC(2.5)_aug-cc-pVTZ.dat +++ b/static/data/abs/sicl2_ADC(2.5)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : ADC(2.5),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/sicl2_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/sicl2_ADC(3)_aug-cc-pVTZ.dat index 055d41a1..b9cb8986 100644 --- a/static/data/abs/sicl2_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/sicl2_ADC(3)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : ADC(3),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/sicl2_CC2_aug-cc-pVTZ.dat b/static/data/abs/sicl2_CC2_aug-cc-pVTZ.dat index e3db50e9..2449813d 100644 --- a/static/data/abs/sicl2_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/sicl2_CC2_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CC2,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/sicl2_CC3(FC)_6-31+G(d).dat b/static/data/abs/sicl2_CC3(FC)_6-31+G(d).dat index 13a1834d..e55334c1 100644 --- a/static/data/abs/sicl2_CC3(FC)_6-31+G(d).dat +++ b/static/data/abs/sicl2_CC3(FC)_6-31+G(d).dat @@ -3,7 +3,7 @@ # code : # method : CC3(FC),6-31+G(d) # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/sicl2_CC3(FC)_aug-cc-pV5Z.dat b/static/data/abs/sicl2_CC3(FC)_aug-cc-pV5Z.dat index 3887048e..cb45cae9 100644 --- a/static/data/abs/sicl2_CC3(FC)_aug-cc-pV5Z.dat +++ b/static/data/abs/sicl2_CC3(FC)_aug-cc-pV5Z.dat @@ -3,7 +3,7 @@ # code : # method : CC3(FC),aug-cc-pV5Z # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/sicl2_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/sicl2_CC3(FC)_aug-cc-pVDZ.dat index 2096eb56..41899529 100644 --- a/static/data/abs/sicl2_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/sicl2_CC3(FC)_aug-cc-pVDZ.dat @@ -3,7 +3,7 @@ # code : # method : CC3(FC),aug-cc-pVDZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/sicl2_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/sicl2_CC3(FC)_aug-cc-pVQZ.dat index 2fe32db2..54073fb8 100644 --- a/static/data/abs/sicl2_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/sicl2_CC3(FC)_aug-cc-pVQZ.dat @@ -3,7 +3,7 @@ # code : # method : CC3(FC),aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/sicl2_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/sicl2_CC3(FC)_aug-cc-pVTZ.dat index 1cce7897..4f230e66 100644 --- a/static/data/abs/sicl2_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/sicl2_CC3(FC)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CC3(FC),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/sicl2_CC3(Full)_aug-cc-pCVQZ.dat b/static/data/abs/sicl2_CC3(Full)_aug-cc-pCVQZ.dat index ef1fc977..92384153 100644 --- a/static/data/abs/sicl2_CC3(Full)_aug-cc-pCVQZ.dat +++ b/static/data/abs/sicl2_CC3(Full)_aug-cc-pCVQZ.dat @@ -3,7 +3,7 @@ # code : # method : CC3(Full),aug-cc-pCVQZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/sicl2_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/sicl2_CC3(Full)_aug-cc-pVQZ.dat index 6613ecd2..d30b34d0 100644 --- a/static/data/abs/sicl2_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/sicl2_CC3(Full)_aug-cc-pVQZ.dat @@ -3,7 +3,7 @@ # code : # method : CC3(Full),aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/sicl2_CC3(SC)_aug-cc-pVQZ.dat b/static/data/abs/sicl2_CC3(SC)_aug-cc-pVQZ.dat index bad359ab..71176738 100644 --- a/static/data/abs/sicl2_CC3(SC)_aug-cc-pVQZ.dat +++ b/static/data/abs/sicl2_CC3(SC)_aug-cc-pVQZ.dat @@ -3,7 +3,7 @@ # code : # method : CC3(SC),aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/sicl2_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/sicl2_CCSDR(3)_aug-cc-pVTZ.dat index 043f8776..dc65b5b4 100644 --- a/static/data/abs/sicl2_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/sicl2_CCSDR(3)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CCSDR(3),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/sicl2_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/sicl2_CCSDT-3_aug-cc-pVTZ.dat index bea1a28d..09be84f6 100644 --- a/static/data/abs/sicl2_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/sicl2_CCSDT-3_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CCSDT-3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/sicl2_CCSD_aug-cc-pVTZ.dat b/static/data/abs/sicl2_CCSD_aug-cc-pVTZ.dat index f78e1745..e68f7382 100644 --- a/static/data/abs/sicl2_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/sicl2_CCSD_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CCSD,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/sicl2_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/sicl2_CIS(D)_aug-cc-pVTZ.dat index 58ebed22..c448f4eb 100644 --- a/static/data/abs/sicl2_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/sicl2_CIS(D)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CIS(D),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/sicl2_EOM-MP2_aug-cc-pVTZ.dat b/static/data/abs/sicl2_EOM-MP2_aug-cc-pVTZ.dat index b21e191a..da551180 100644 --- a/static/data/abs/sicl2_EOM-MP2_aug-cc-pVTZ.dat +++ b/static/data/abs/sicl2_EOM-MP2_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : EOM-MP2,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/sicl2_SCS-CC2 [TM]_aug-cc-pVTZ.dat b/static/data/abs/sicl2_SCS-CC2 [TM]_aug-cc-pVTZ.dat index bb97f2bd..1f2bba21 100644 --- a/static/data/abs/sicl2_SCS-CC2 [TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/sicl2_SCS-CC2 [TM]_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : SCS-CC2 [TM],aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/sicl2_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat b/static/data/abs/sicl2_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat index 84f80d39..a3d9a0ed 100644 --- a/static/data/abs/sicl2_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat +++ b/static/data/abs/sicl2_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : SOS-ADC(2) [QM],aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/sicl2_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat b/static/data/abs/sicl2_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat index 27b490bf..e7dee0b2 100644 --- a/static/data/abs/sicl2_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/sicl2_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : SOS-ADC(2) [TM],aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/sicl2_SOS-CC2 [TM]_aug-cc-pVTZ.dat b/static/data/abs/sicl2_SOS-CC2 [TM]_aug-cc-pVTZ.dat index b2ea1024..3dcf82ee 100644 --- a/static/data/abs/sicl2_SOS-CC2 [TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/sicl2_SOS-CC2 [TM]_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : SOS-CC2 [TM],aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/sicl2_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/sicl2_STEOM-CCSD_aug-cc-pVTZ.dat index 0b903d09..4335bbb2 100644 --- a/static/data/abs/sicl2_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/sicl2_STEOM-CCSD_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : STEOM-CCSD,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/silylidene_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/silylidene_ADC(2)_aug-cc-pVTZ.dat index 29cece7c..1e7765ce 100644 --- a/static/data/abs/silylidene_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/silylidene_ADC(2)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : ADC(2),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/silylidene_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/abs/silylidene_ADC(2.5)_aug-cc-pVTZ.dat index e49064ad..dcefa12e 100644 --- a/static/data/abs/silylidene_ADC(2.5)_aug-cc-pVTZ.dat +++ b/static/data/abs/silylidene_ADC(2.5)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : ADC(2.5),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/silylidene_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/silylidene_ADC(3)_aug-cc-pVTZ.dat index 547f454b..fd376fea 100644 --- a/static/data/abs/silylidene_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/silylidene_ADC(3)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : ADC(3),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/silylidene_CC2_aug-cc-pVTZ.dat b/static/data/abs/silylidene_CC2_aug-cc-pVTZ.dat index 956c52aa..423084c6 100644 --- a/static/data/abs/silylidene_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/silylidene_CC2_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CC2,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/silylidene_CC3(FC)_6-31+G(d).dat b/static/data/abs/silylidene_CC3(FC)_6-31+G(d).dat index 6e44cb0e..75b54e46 100644 --- a/static/data/abs/silylidene_CC3(FC)_6-31+G(d).dat +++ b/static/data/abs/silylidene_CC3(FC)_6-31+G(d).dat @@ -3,7 +3,7 @@ # code : # method : CC3(FC),6-31+G(d) # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/silylidene_CC3(FC)_aug-cc-pV5Z.dat b/static/data/abs/silylidene_CC3(FC)_aug-cc-pV5Z.dat index 15ee5211..06bcdca7 100644 --- a/static/data/abs/silylidene_CC3(FC)_aug-cc-pV5Z.dat +++ b/static/data/abs/silylidene_CC3(FC)_aug-cc-pV5Z.dat @@ -3,7 +3,7 @@ # code : # method : CC3(FC),aug-cc-pV5Z # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/silylidene_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/silylidene_CC3(FC)_aug-cc-pVDZ.dat index 8ada25a8..89c1ea06 100644 --- a/static/data/abs/silylidene_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/silylidene_CC3(FC)_aug-cc-pVDZ.dat @@ -3,7 +3,7 @@ # code : # method : CC3(FC),aug-cc-pVDZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/silylidene_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/silylidene_CC3(FC)_aug-cc-pVQZ.dat index 8bbf324f..cc9f6967 100644 --- a/static/data/abs/silylidene_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/silylidene_CC3(FC)_aug-cc-pVQZ.dat @@ -3,7 +3,7 @@ # code : # method : CC3(FC),aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/silylidene_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/silylidene_CC3(FC)_aug-cc-pVTZ.dat index 510bc222..36e3de75 100644 --- a/static/data/abs/silylidene_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/silylidene_CC3(FC)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CC3(FC),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/silylidene_CC3(Full)_aug-cc-pCVQZ.dat b/static/data/abs/silylidene_CC3(Full)_aug-cc-pCVQZ.dat index 5a292899..1caa1494 100644 --- a/static/data/abs/silylidene_CC3(Full)_aug-cc-pCVQZ.dat +++ b/static/data/abs/silylidene_CC3(Full)_aug-cc-pCVQZ.dat @@ -3,7 +3,7 @@ # code : # method : CC3(Full),aug-cc-pCVQZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/silylidene_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/silylidene_CC3(Full)_aug-cc-pVQZ.dat index 5474d049..1bd988d2 100644 --- a/static/data/abs/silylidene_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/silylidene_CC3(Full)_aug-cc-pVQZ.dat @@ -3,7 +3,7 @@ # code : # method : CC3(Full),aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/silylidene_CC3(SC)_aug-cc-pVQZ.dat b/static/data/abs/silylidene_CC3(SC)_aug-cc-pVQZ.dat index 4dcf6e13..6f511994 100644 --- a/static/data/abs/silylidene_CC3(SC)_aug-cc-pVQZ.dat +++ b/static/data/abs/silylidene_CC3(SC)_aug-cc-pVQZ.dat @@ -3,7 +3,7 @@ # code : # method : CC3(SC),aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/silylidene_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/silylidene_CCSDR(3)_aug-cc-pVTZ.dat index 10c0d19f..44b91a20 100644 --- a/static/data/abs/silylidene_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/silylidene_CCSDR(3)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CCSDR(3),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/silylidene_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/silylidene_CCSDT-3_aug-cc-pVTZ.dat index af5129e1..8c4181f4 100644 --- a/static/data/abs/silylidene_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/silylidene_CCSDT-3_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CCSDT-3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/silylidene_CCSD_aug-cc-pVTZ.dat b/static/data/abs/silylidene_CCSD_aug-cc-pVTZ.dat index ae6ea0dd..95a5c1db 100644 --- a/static/data/abs/silylidene_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/silylidene_CCSD_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CCSD,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/silylidene_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/silylidene_CIS(D)_aug-cc-pVTZ.dat index 9b15b4b9..5f3d4482 100644 --- a/static/data/abs/silylidene_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/silylidene_CIS(D)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CIS(D),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/silylidene_EOM-MP2_aug-cc-pVTZ.dat b/static/data/abs/silylidene_EOM-MP2_aug-cc-pVTZ.dat index 420f14d9..625b5faa 100644 --- a/static/data/abs/silylidene_EOM-MP2_aug-cc-pVTZ.dat +++ b/static/data/abs/silylidene_EOM-MP2_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : EOM-MP2,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/silylidene_SCS-CC2 [TM]_aug-cc-pVTZ.dat b/static/data/abs/silylidene_SCS-CC2 [TM]_aug-cc-pVTZ.dat index 294dab3f..25079b23 100644 --- a/static/data/abs/silylidene_SCS-CC2 [TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/silylidene_SCS-CC2 [TM]_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : SCS-CC2 [TM],aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/silylidene_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat b/static/data/abs/silylidene_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat index 27b37a5b..88e59170 100644 --- a/static/data/abs/silylidene_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat +++ b/static/data/abs/silylidene_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : SOS-ADC(2) [QM],aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/silylidene_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat b/static/data/abs/silylidene_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat index 66e0486a..4ad1baa0 100644 --- a/static/data/abs/silylidene_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/silylidene_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : SOS-ADC(2) [TM],aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/silylidene_SOS-CC2 [TM]_aug-cc-pVTZ.dat b/static/data/abs/silylidene_SOS-CC2 [TM]_aug-cc-pVTZ.dat index 3ddca4a2..68b84d53 100644 --- a/static/data/abs/silylidene_SOS-CC2 [TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/silylidene_SOS-CC2 [TM]_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : SOS-CC2 [TM],aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/silylidene_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/silylidene_STEOM-CCSD_aug-cc-pVTZ.dat index d24a0e02..5de51389 100644 --- a/static/data/abs/silylidene_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/silylidene_STEOM-CCSD_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : STEOM-CCSD,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/streptocyanine-c1_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c1_ADC(2)_aug-cc-pVTZ.dat index ada1fcda..c11d0a51 100644 --- a/static/data/abs/streptocyanine-c1_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/streptocyanine-c1_ADC(2)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : MRCC # method : ADC(2),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/streptocyanine-c1_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c1_ADC(3)_aug-cc-pVTZ.dat index b84ac7c0..ced78af4 100644 --- a/static/data/abs/streptocyanine-c1_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/streptocyanine-c1_ADC(3)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : MRCC # method : ADC(3),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/streptocyanine-c1_CC2_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c1_CC2_aug-cc-pVTZ.dat index ecfe5c7a..25697a11 100644 --- a/static/data/abs/streptocyanine-c1_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/streptocyanine-c1_CC2_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : MRCC # method : CC2,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/streptocyanine-c1_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/streptocyanine-c1_CC3(FC)_aug-cc-pVDZ.dat index d182b4dc..11321cf2 100644 --- a/static/data/abs/streptocyanine-c1_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/streptocyanine-c1_CC3(FC)_aug-cc-pVDZ.dat @@ -3,7 +3,7 @@ # code : # method : CC3(FC),aug-cc-pVDZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/streptocyanine-c1_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/streptocyanine-c1_CC3(FC)_aug-cc-pVQZ.dat index 64b1f83e..e4a949c1 100644 --- a/static/data/abs/streptocyanine-c1_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/streptocyanine-c1_CC3(FC)_aug-cc-pVQZ.dat @@ -3,7 +3,7 @@ # code : # method : CC3(FC),aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/streptocyanine-c1_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c1_CC3(FC)_aug-cc-pVTZ.dat index 050f2d9a..5425315a 100644 --- a/static/data/abs/streptocyanine-c1_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/streptocyanine-c1_CC3(FC)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CC3(FC),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/streptocyanine-c1_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/streptocyanine-c1_CC3(Full)_aug-cc-pVQZ.dat index 0b07687c..34a70009 100644 --- a/static/data/abs/streptocyanine-c1_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/streptocyanine-c1_CC3(Full)_aug-cc-pVQZ.dat @@ -3,7 +3,7 @@ # code : # method : CC3(Full),aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/streptocyanine-c1_CC3_6-31+G(d).dat b/static/data/abs/streptocyanine-c1_CC3_6-31+G(d).dat index fab13214..33d4fac6 100644 --- a/static/data/abs/streptocyanine-c1_CC3_6-31+G(d).dat +++ b/static/data/abs/streptocyanine-c1_CC3_6-31+G(d).dat @@ -3,7 +3,7 @@ # code : # method : CC3,6-31+G(d) # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/streptocyanine-c1_CC3_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c1_CC3_aug-cc-pVTZ.dat index 9890eaff..4d3a33e1 100644 --- a/static/data/abs/streptocyanine-c1_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/streptocyanine-c1_CC3_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : Dalton # method : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/streptocyanine-c1_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c1_CCSDR(3)_aug-cc-pVTZ.dat index a4e64384..faa54b3b 100644 --- a/static/data/abs/streptocyanine-c1_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/streptocyanine-c1_CCSDR(3)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : MRCC # method : CCSDR(3),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/streptocyanine-c1_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c1_CCSDT-3_aug-cc-pVTZ.dat index 52119e10..b0132f02 100644 --- a/static/data/abs/streptocyanine-c1_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/streptocyanine-c1_CCSDT-3_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : MRCC # method : CCSDT-3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/streptocyanine-c1_CCSDT_6-31+G(d).dat b/static/data/abs/streptocyanine-c1_CCSDT_6-31+G(d).dat index bb161424..4407da52 100644 --- a/static/data/abs/streptocyanine-c1_CCSDT_6-31+G(d).dat +++ b/static/data/abs/streptocyanine-c1_CCSDT_6-31+G(d).dat @@ -3,7 +3,7 @@ # code : # method : CCSDT,6-31+G(d) # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/streptocyanine-c1_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c1_CCSDT_aug-cc-pVTZ.dat index 22024053..a41d00c5 100644 --- a/static/data/abs/streptocyanine-c1_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/streptocyanine-c1_CCSDT_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : MRCC # method : CCSDT,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/streptocyanine-c1_CCSD_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c1_CCSD_aug-cc-pVTZ.dat index a10f7431..64300a0f 100644 --- a/static/data/abs/streptocyanine-c1_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/streptocyanine-c1_CCSD_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : MRCC # method : CCSD,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/streptocyanine-c1_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c1_CIS(D)_aug-cc-pVTZ.dat index 2da01ffc..5c9638a9 100644 --- a/static/data/abs/streptocyanine-c1_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/streptocyanine-c1_CIS(D)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : MRCC # method : CIS(D),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/streptocyanine-c1_CIS(D∞)_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c1_CIS(D∞)_aug-cc-pVTZ.dat index 90c9d583..9b5320d4 100644 --- a/static/data/abs/streptocyanine-c1_CIS(D∞)_aug-cc-pVTZ.dat +++ b/static/data/abs/streptocyanine-c1_CIS(D∞)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : MRCC # method : CIS(D∞),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/streptocyanine-c1_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c1_STEOM-CCSD_aug-cc-pVTZ.dat index 1c1c90a2..cfe20e0a 100644 --- a/static/data/abs/streptocyanine-c1_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/streptocyanine-c1_STEOM-CCSD_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : MRCC # method : STEOM-CCSD,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/tetrazine_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/tetrazine_ADC(2)_aug-cc-pVTZ.dat index acdd4602..90b58314 100644 --- a/static/data/abs/tetrazine_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/tetrazine_ADC(2)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : Q-Chem # method : ADC(2),aug-cc-pVTZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/tetrazine_CC2_aug-cc-pVTZ.dat b/static/data/abs/tetrazine_CC2_aug-cc-pVTZ.dat index 2d44d275..5e109012 100644 --- a/static/data/abs/tetrazine_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/tetrazine_CC2_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : Dalton # method : CC2,aug-cc-pVTZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/tetrazine_CC3(FC)_6-31+G(d).dat b/static/data/abs/tetrazine_CC3(FC)_6-31+G(d).dat index 2ba825a6..3bda8275 100644 --- a/static/data/abs/tetrazine_CC3(FC)_6-31+G(d).dat +++ b/static/data/abs/tetrazine_CC3(FC)_6-31+G(d).dat @@ -3,7 +3,7 @@ # code : CFOUR # method : CC3(FC),6-31+G(d) # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/tetrazine_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/tetrazine_CC3(FC)_aug-cc-pVDZ.dat index 5910905a..198f6ab8 100644 --- a/static/data/abs/tetrazine_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/tetrazine_CC3(FC)_aug-cc-pVDZ.dat @@ -3,7 +3,7 @@ # code : CFOUR # method : CC3(FC),aug-cc-pVDZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/tetrazine_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/tetrazine_CC3(FC)_aug-cc-pVQZ.dat index df37d83f..76fa88e0 100644 --- a/static/data/abs/tetrazine_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/tetrazine_CC3(FC)_aug-cc-pVQZ.dat @@ -3,7 +3,7 @@ # code : CFOUR # method : CC3(FC),aug-cc-pVQZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/tetrazine_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/tetrazine_CC3(FC)_aug-cc-pVTZ.dat index 5a6d857d..029c3dea 100644 --- a/static/data/abs/tetrazine_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/tetrazine_CC3(FC)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : CFOUR # method : CC3(FC),aug-cc-pVTZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/tetrazine_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/tetrazine_CC3(Full)_aug-cc-pVQZ.dat index 38e29546..d469890f 100644 --- a/static/data/abs/tetrazine_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/tetrazine_CC3(Full)_aug-cc-pVQZ.dat @@ -3,7 +3,7 @@ # code : CFOUR # method : CC3(Full),aug-cc-pVQZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/tetrazine_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/tetrazine_CCSDR(3)_aug-cc-pVTZ.dat index 0b92d7ae..d443f100 100644 --- a/static/data/abs/tetrazine_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/tetrazine_CCSDR(3)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : Dalton # method : CCSDR(3),aug-cc-pVTZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/tetrazine_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/tetrazine_CCSDT-3_aug-cc-pVTZ.dat index 11bf65fd..8620b83c 100644 --- a/static/data/abs/tetrazine_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/tetrazine_CCSDT-3_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : CFOUR # method : CCSDT-3,aug-cc-pVTZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/tetrazine_CCSD_aug-cc-pVTZ.dat b/static/data/abs/tetrazine_CCSD_aug-cc-pVTZ.dat index e0b862f7..b90fe73a 100644 --- a/static/data/abs/tetrazine_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/tetrazine_CCSD_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : Dalton # method : CCSD,aug-cc-pVTZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/tetrazine_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/tetrazine_CIS(D)_aug-cc-pVTZ.dat index d458c428..f7f90acc 100644 --- a/static/data/abs/tetrazine_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/tetrazine_CIS(D)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : Gaussian # method : CIS(D),aug-cc-pVTZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/tetrazine_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/tetrazine_STEOM-CCSD_aug-cc-pVTZ.dat index 7db88bfd..2649d215 100644 --- a/static/data/abs/tetrazine_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/tetrazine_STEOM-CCSD_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : ORCA # method : STEOM-CCSD,aug-cc-pVTZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/thioacetone_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/thioacetone_ADC(2)_aug-cc-pVTZ.dat index 227cfbbc..84bcd791 100644 --- a/static/data/abs/thioacetone_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/thioacetone_ADC(2)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : Q-Chem # method : ADC(2),aug-cc-pVTZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/thioacetone_CC2_aug-cc-pVTZ.dat b/static/data/abs/thioacetone_CC2_aug-cc-pVTZ.dat index d27b0fd5..312489e6 100644 --- a/static/data/abs/thioacetone_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/thioacetone_CC2_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : Dalton # method : CC2,aug-cc-pVTZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/thioacetone_CC3(FC)_6-31+G(d).dat b/static/data/abs/thioacetone_CC3(FC)_6-31+G(d).dat index 700c96ed..f4c040d3 100644 --- a/static/data/abs/thioacetone_CC3(FC)_6-31+G(d).dat +++ b/static/data/abs/thioacetone_CC3(FC)_6-31+G(d).dat @@ -3,7 +3,7 @@ # code : CFOUR # method : CC3(FC),6-31+G(d) # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/thioacetone_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/thioacetone_CC3(FC)_aug-cc-pVDZ.dat index e4a60d5f..8f67f0e4 100644 --- a/static/data/abs/thioacetone_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/thioacetone_CC3(FC)_aug-cc-pVDZ.dat @@ -3,7 +3,7 @@ # code : CFOUR # method : CC3(FC),aug-cc-pVDZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/thioacetone_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/thioacetone_CC3(FC)_aug-cc-pVQZ.dat index ea05cc37..8e631ba4 100644 --- a/static/data/abs/thioacetone_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/thioacetone_CC3(FC)_aug-cc-pVQZ.dat @@ -3,7 +3,7 @@ # code : CFOUR # method : CC3(FC),aug-cc-pVQZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/thioacetone_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/thioacetone_CC3(FC)_aug-cc-pVTZ.dat index 26989013..33ca766b 100644 --- a/static/data/abs/thioacetone_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/thioacetone_CC3(FC)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : CFOUR # method : CC3(FC),aug-cc-pVTZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/thioacetone_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/thioacetone_CC3(Full)_aug-cc-pVQZ.dat index 30e55e4b..223fcd50 100644 --- a/static/data/abs/thioacetone_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/thioacetone_CC3(Full)_aug-cc-pVQZ.dat @@ -3,7 +3,7 @@ # code : CFOUR # method : CC3(Full),aug-cc-pVQZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/thioacetone_CC3_6-31+G(d).dat b/static/data/abs/thioacetone_CC3_6-31+G(d).dat index 450af23e..4467476b 100644 --- a/static/data/abs/thioacetone_CC3_6-31+G(d).dat +++ b/static/data/abs/thioacetone_CC3_6-31+G(d).dat @@ -3,7 +3,7 @@ # code : # method : CC3,6-31+G(d) # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/thioacetone_CC3_aug-cc-pVDZ.dat b/static/data/abs/thioacetone_CC3_aug-cc-pVDZ.dat index cd12c33a..cd869da7 100644 --- a/static/data/abs/thioacetone_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/thioacetone_CC3_aug-cc-pVDZ.dat @@ -3,7 +3,7 @@ # code : # method : CC3,aug-cc-pVDZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/thioacetone_CC3_aug-cc-pVTZ.dat b/static/data/abs/thioacetone_CC3_aug-cc-pVTZ.dat index 1653e587..8a6ccc6a 100644 --- a/static/data/abs/thioacetone_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/thioacetone_CC3_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : Dalton # method : CC3,aug-cc-pVTZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/thioacetone_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/thioacetone_CCSDR(3)_aug-cc-pVTZ.dat index 151f9025..a77823eb 100644 --- a/static/data/abs/thioacetone_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/thioacetone_CCSDR(3)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : Dalton # method : CCSDR(3),aug-cc-pVTZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/thioacetone_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/thioacetone_CCSDT-3_aug-cc-pVTZ.dat index e4a2c3a9..91c2ebbc 100644 --- a/static/data/abs/thioacetone_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/thioacetone_CCSDT-3_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : CFOUR # method : CCSDT-3,aug-cc-pVTZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/thioacetone_CCSDTQ_6-31+G(d).dat b/static/data/abs/thioacetone_CCSDTQ_6-31+G(d).dat index 3c512dbb..59b67a50 100644 --- a/static/data/abs/thioacetone_CCSDTQ_6-31+G(d).dat +++ b/static/data/abs/thioacetone_CCSDTQ_6-31+G(d).dat @@ -3,7 +3,7 @@ # code : # method : CCSDTQ,6-31+G(d) # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/thioacetone_CCSDT_6-31+G(d).dat b/static/data/abs/thioacetone_CCSDT_6-31+G(d).dat index 365cc718..d243635b 100644 --- a/static/data/abs/thioacetone_CCSDT_6-31+G(d).dat +++ b/static/data/abs/thioacetone_CCSDT_6-31+G(d).dat @@ -3,7 +3,7 @@ # code : # method : CCSDT,6-31+G(d) # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/thioacetone_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/thioacetone_CCSDT_aug-cc-pVDZ.dat index 8b0bd302..d4103527 100644 --- a/static/data/abs/thioacetone_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/thioacetone_CCSDT_aug-cc-pVDZ.dat @@ -3,7 +3,7 @@ # code : # method : CCSDT,aug-cc-pVDZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/thioacetone_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/thioacetone_CCSDT_aug-cc-pVTZ.dat index 53a045d1..86579bfc 100644 --- a/static/data/abs/thioacetone_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/thioacetone_CCSDT_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CCSDT,aug-cc-pVTZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/thioacetone_CCSD_aug-cc-pVTZ.dat b/static/data/abs/thioacetone_CCSD_aug-cc-pVTZ.dat index a9eee23c..fb251db4 100644 --- a/static/data/abs/thioacetone_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/thioacetone_CCSD_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : Dalton # method : CCSD,aug-cc-pVTZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/thioacetone_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/thioacetone_CIS(D)_aug-cc-pVTZ.dat index fde7ab0e..6feab227 100644 --- a/static/data/abs/thioacetone_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/thioacetone_CIS(D)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : Gaussian # method : CIS(D),aug-cc-pVTZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/thioacetone_FCI_6-31+G(d).dat b/static/data/abs/thioacetone_FCI_6-31+G(d).dat index bcadde22..0236ba25 100644 --- a/static/data/abs/thioacetone_FCI_6-31+G(d).dat +++ b/static/data/abs/thioacetone_FCI_6-31+G(d).dat @@ -3,7 +3,7 @@ # code : # method : FCI,6-31+G(d) # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/thioacetone_NEVPT2_aug-cc-pVTZ.dat b/static/data/abs/thioacetone_NEVPT2_aug-cc-pVTZ.dat index 80bc4ce0..8b676f0b 100644 --- a/static/data/abs/thioacetone_NEVPT2_aug-cc-pVTZ.dat +++ b/static/data/abs/thioacetone_NEVPT2_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : NEVPT2,aug-cc-pVTZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/thioacetone_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/thioacetone_STEOM-CCSD_aug-cc-pVTZ.dat index cad11d65..efea3d47 100644 --- a/static/data/abs/thioacetone_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/thioacetone_STEOM-CCSD_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : ORCA # method : STEOM-CCSD,aug-cc-pVTZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/thioformaldehyde_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/thioformaldehyde_ADC(2)_aug-cc-pVTZ.dat index 104b4004..28e3c295 100644 --- a/static/data/abs/thioformaldehyde_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/thioformaldehyde_ADC(2)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : MRCC # method : ADC(2),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/thioformaldehyde_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/thioformaldehyde_ADC(3)_aug-cc-pVTZ.dat index de04f1d1..4622d082 100644 --- a/static/data/abs/thioformaldehyde_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/thioformaldehyde_ADC(3)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : MRCC # method : ADC(3),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/thioformaldehyde_CC2_aug-cc-pVTZ.dat b/static/data/abs/thioformaldehyde_CC2_aug-cc-pVTZ.dat index 9622f8d5..3930fe99 100644 --- a/static/data/abs/thioformaldehyde_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/thioformaldehyde_CC2_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : MRCC # method : CC2,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/thioformaldehyde_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/thioformaldehyde_CC3(FC)_aug-cc-pVDZ.dat index 25e4e901..cb923deb 100644 --- a/static/data/abs/thioformaldehyde_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/thioformaldehyde_CC3(FC)_aug-cc-pVDZ.dat @@ -3,7 +3,7 @@ # code : Dalton # method : CC3(FC),aug-cc-pVDZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/thioformaldehyde_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/thioformaldehyde_CC3(FC)_aug-cc-pVQZ.dat index c0371ec4..b727b9c0 100644 --- a/static/data/abs/thioformaldehyde_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/thioformaldehyde_CC3(FC)_aug-cc-pVQZ.dat @@ -3,7 +3,7 @@ # code : Dalton # method : CC3(FC),aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/thioformaldehyde_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/thioformaldehyde_CC3(FC)_aug-cc-pVTZ.dat index 5bdbcddd..e0c458cd 100644 --- a/static/data/abs/thioformaldehyde_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/thioformaldehyde_CC3(FC)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : Dalton # method : CC3(FC),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/thioformaldehyde_CC3(FC)_d-aug-cc-pVQZ.dat b/static/data/abs/thioformaldehyde_CC3(FC)_d-aug-cc-pVQZ.dat index c72ae4e8..48e9f7c6 100644 --- a/static/data/abs/thioformaldehyde_CC3(FC)_d-aug-cc-pVQZ.dat +++ b/static/data/abs/thioformaldehyde_CC3(FC)_d-aug-cc-pVQZ.dat @@ -3,7 +3,7 @@ # code : Dalton # method : CC3(FC),d-aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/thioformaldehyde_CC3(Full)_aug-cc-pV5Z.dat b/static/data/abs/thioformaldehyde_CC3(Full)_aug-cc-pV5Z.dat index a2f87b7a..ec0a77de 100644 --- a/static/data/abs/thioformaldehyde_CC3(Full)_aug-cc-pV5Z.dat +++ b/static/data/abs/thioformaldehyde_CC3(Full)_aug-cc-pV5Z.dat @@ -3,7 +3,7 @@ # code : Dalton # method : CC3(Full),aug-cc-pV5Z # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/thioformaldehyde_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/thioformaldehyde_CC3(Full)_aug-cc-pVQZ.dat index 90b41a2b..27cabce6 100644 --- a/static/data/abs/thioformaldehyde_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/thioformaldehyde_CC3(Full)_aug-cc-pVQZ.dat @@ -3,7 +3,7 @@ # code : Dalton # method : CC3(Full),aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/thioformaldehyde_CC3(Full)_d-aug-cc-pVQZ.dat b/static/data/abs/thioformaldehyde_CC3(Full)_d-aug-cc-pVQZ.dat index 8700a112..c4c51e09 100644 --- a/static/data/abs/thioformaldehyde_CC3(Full)_d-aug-cc-pVQZ.dat +++ b/static/data/abs/thioformaldehyde_CC3(Full)_d-aug-cc-pVQZ.dat @@ -3,7 +3,7 @@ # code : Dalton # method : CC3(Full),d-aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/thioformaldehyde_CC3_6-31+G(d).dat b/static/data/abs/thioformaldehyde_CC3_6-31+G(d).dat index 6b41e33c..69f35d3f 100644 --- a/static/data/abs/thioformaldehyde_CC3_6-31+G(d).dat +++ b/static/data/abs/thioformaldehyde_CC3_6-31+G(d).dat @@ -3,7 +3,7 @@ # code : # method : CC3,6-31+G(d) # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/thioformaldehyde_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/thioformaldehyde_CCSDR(3)_aug-cc-pVTZ.dat index c4396e39..605b61bf 100644 --- a/static/data/abs/thioformaldehyde_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/thioformaldehyde_CCSDR(3)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : MRCC # method : CCSDR(3),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/thioformaldehyde_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/thioformaldehyde_CCSDT-3_aug-cc-pVTZ.dat index dd0d8cab..b21f2c6e 100644 --- a/static/data/abs/thioformaldehyde_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/thioformaldehyde_CCSDT-3_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : MRCC # method : CCSDT-3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/thioformaldehyde_CCSDTQ_6-31+G(d).dat b/static/data/abs/thioformaldehyde_CCSDTQ_6-31+G(d).dat index 8f79cbcf..02d9076e 100644 --- a/static/data/abs/thioformaldehyde_CCSDTQ_6-31+G(d).dat +++ b/static/data/abs/thioformaldehyde_CCSDTQ_6-31+G(d).dat @@ -3,7 +3,7 @@ # code : # method : CCSDTQ,6-31+G(d) # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/thioformaldehyde_CCSDTQ_aug-cc-pVTZ.dat b/static/data/abs/thioformaldehyde_CCSDTQ_aug-cc-pVTZ.dat index df724985..652ae469 100644 --- a/static/data/abs/thioformaldehyde_CCSDTQ_aug-cc-pVTZ.dat +++ b/static/data/abs/thioformaldehyde_CCSDTQ_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : MRCC # method : CCSDTQ,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/thioformaldehyde_CCSDT_6-31+G(d).dat b/static/data/abs/thioformaldehyde_CCSDT_6-31+G(d).dat index 71aa46d7..2a8a9e8e 100644 --- a/static/data/abs/thioformaldehyde_CCSDT_6-31+G(d).dat +++ b/static/data/abs/thioformaldehyde_CCSDT_6-31+G(d).dat @@ -3,7 +3,7 @@ # code : # method : CCSDT,6-31+G(d) # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/thioformaldehyde_CCSD_aug-cc-pVTZ.dat b/static/data/abs/thioformaldehyde_CCSD_aug-cc-pVTZ.dat index a3154cdf..b2c1894f 100644 --- a/static/data/abs/thioformaldehyde_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/thioformaldehyde_CCSD_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : MRCC # method : CCSD,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/thioformaldehyde_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/thioformaldehyde_CIS(D)_aug-cc-pVTZ.dat index 221ae397..293b730b 100644 --- a/static/data/abs/thioformaldehyde_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/thioformaldehyde_CIS(D)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : MRCC # method : CIS(D),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/thioformaldehyde_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/thioformaldehyde_STEOM-CCSD_aug-cc-pVTZ.dat index 98e6b7ab..03320fb4 100644 --- a/static/data/abs/thioformaldehyde_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/thioformaldehyde_STEOM-CCSD_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : MRCC # method : STEOM-CCSD,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/thiophene_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/thiophene_ADC(2)_aug-cc-pVTZ.dat index 3614b5f0..acd20610 100644 --- a/static/data/abs/thiophene_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/thiophene_ADC(2)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : Q-Chem # method : ADC(2),aug-cc-pVTZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/thiophene_CC2_aug-cc-pVTZ.dat b/static/data/abs/thiophene_CC2_aug-cc-pVTZ.dat index 065a56d9..25b9367c 100644 --- a/static/data/abs/thiophene_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/thiophene_CC2_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : Dalton # method : CC2,aug-cc-pVTZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/thiophene_CC3(FC)_6-31+G(d).dat b/static/data/abs/thiophene_CC3(FC)_6-31+G(d).dat index 75af2a1d..8de2cf22 100644 --- a/static/data/abs/thiophene_CC3(FC)_6-31+G(d).dat +++ b/static/data/abs/thiophene_CC3(FC)_6-31+G(d).dat @@ -3,7 +3,7 @@ # code : CFOUR # method : CC3(FC),6-31+G(d) # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/thiophene_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/thiophene_CC3(FC)_aug-cc-pVDZ.dat index 8ec41285..86444e14 100644 --- a/static/data/abs/thiophene_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/thiophene_CC3(FC)_aug-cc-pVDZ.dat @@ -3,7 +3,7 @@ # code : CFOUR # method : CC3(FC),aug-cc-pVDZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/thiophene_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/thiophene_CC3(FC)_aug-cc-pVQZ.dat index 99b68cbd..8183cc0b 100644 --- a/static/data/abs/thiophene_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/thiophene_CC3(FC)_aug-cc-pVQZ.dat @@ -3,7 +3,7 @@ # code : CFOUR # method : CC3(FC),aug-cc-pVQZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/thiophene_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/thiophene_CC3(FC)_aug-cc-pVTZ.dat index aaf83be7..cf284d2c 100644 --- a/static/data/abs/thiophene_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/thiophene_CC3(FC)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : CFOUR # method : CC3(FC),aug-cc-pVTZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/thiophene_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/thiophene_CCSDR(3)_aug-cc-pVTZ.dat index 0df73f17..485b05a3 100644 --- a/static/data/abs/thiophene_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/thiophene_CCSDR(3)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : Dalton # method : CCSDR(3),aug-cc-pVTZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/thiophene_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/thiophene_CCSDT-3_aug-cc-pVTZ.dat index 6b5d0382..0d28d89d 100644 --- a/static/data/abs/thiophene_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/thiophene_CCSDT-3_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : CFOUR # method : CCSDT-3,aug-cc-pVTZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/thiophene_CCSD_aug-cc-pVTZ.dat b/static/data/abs/thiophene_CCSD_aug-cc-pVTZ.dat index f7c9ed7b..4cc4690e 100644 --- a/static/data/abs/thiophene_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/thiophene_CCSD_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : Dalton # method : CCSD,aug-cc-pVTZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/thiophene_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/thiophene_CIS(D)_aug-cc-pVTZ.dat index 34e3a4a2..ecc83d5a 100644 --- a/static/data/abs/thiophene_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/thiophene_CIS(D)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : Gaussian # method : CIS(D),aug-cc-pVTZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/thiophene_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/thiophene_STEOM-CCSD_aug-cc-pVTZ.dat index aba47090..a0a3cf64 100644 --- a/static/data/abs/thiophene_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/thiophene_STEOM-CCSD_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : ORCA # method : STEOM-CCSD,aug-cc-pVTZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/thiopropynal_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/thiopropynal_ADC(2)_aug-cc-pVTZ.dat index b4685450..c2edbd94 100644 --- a/static/data/abs/thiopropynal_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/thiopropynal_ADC(2)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : Q-Chem # method : ADC(2),aug-cc-pVTZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/thiopropynal_CC2_aug-cc-pVTZ.dat b/static/data/abs/thiopropynal_CC2_aug-cc-pVTZ.dat index a15d4191..80a40132 100644 --- a/static/data/abs/thiopropynal_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/thiopropynal_CC2_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : Dalton # method : CC2,aug-cc-pVTZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/thiopropynal_CC3(FC)_6-31+G(d).dat b/static/data/abs/thiopropynal_CC3(FC)_6-31+G(d).dat index b86b3bc0..7c98663e 100644 --- a/static/data/abs/thiopropynal_CC3(FC)_6-31+G(d).dat +++ b/static/data/abs/thiopropynal_CC3(FC)_6-31+G(d).dat @@ -3,7 +3,7 @@ # code : CFOUR # method : CC3(FC),6-31+G(d) # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/thiopropynal_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/thiopropynal_CC3(FC)_aug-cc-pVDZ.dat index 5e99380c..a369ea16 100644 --- a/static/data/abs/thiopropynal_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/thiopropynal_CC3(FC)_aug-cc-pVDZ.dat @@ -3,7 +3,7 @@ # code : CFOUR # method : CC3(FC),aug-cc-pVDZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/thiopropynal_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/thiopropynal_CC3(FC)_aug-cc-pVQZ.dat index 61d61a76..6675a81a 100644 --- a/static/data/abs/thiopropynal_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/thiopropynal_CC3(FC)_aug-cc-pVQZ.dat @@ -3,7 +3,7 @@ # code : CFOUR # method : CC3(FC),aug-cc-pVQZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/thiopropynal_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/thiopropynal_CC3(FC)_aug-cc-pVTZ.dat index 806c3794..37abee4a 100644 --- a/static/data/abs/thiopropynal_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/thiopropynal_CC3(FC)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : CFOUR # method : CC3(FC),aug-cc-pVTZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/thiopropynal_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/thiopropynal_CC3(Full)_aug-cc-pVQZ.dat index 649e52c2..07679197 100644 --- a/static/data/abs/thiopropynal_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/thiopropynal_CC3(Full)_aug-cc-pVQZ.dat @@ -3,7 +3,7 @@ # code : CFOUR # method : CC3(Full),aug-cc-pVQZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/thiopropynal_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/thiopropynal_CCSDR(3)_aug-cc-pVTZ.dat index 15b40590..0061aafb 100644 --- a/static/data/abs/thiopropynal_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/thiopropynal_CCSDR(3)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : Dalton # method : CCSDR(3),aug-cc-pVTZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/thiopropynal_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/thiopropynal_CCSDT-3_aug-cc-pVTZ.dat index 4dd74c96..c92ce5e8 100644 --- a/static/data/abs/thiopropynal_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/thiopropynal_CCSDT-3_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : CFOUR # method : CCSDT-3,aug-cc-pVTZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/thiopropynal_CCSD_aug-cc-pVTZ.dat b/static/data/abs/thiopropynal_CCSD_aug-cc-pVTZ.dat index 31f263a2..432310a1 100644 --- a/static/data/abs/thiopropynal_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/thiopropynal_CCSD_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : Dalton # method : CCSD,aug-cc-pVTZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/thiopropynal_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/thiopropynal_CIS(D)_aug-cc-pVTZ.dat index c914c996..0cf1bbdc 100644 --- a/static/data/abs/thiopropynal_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/thiopropynal_CIS(D)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : Gaussian # method : CIS(D),aug-cc-pVTZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/thiopropynal_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/thiopropynal_STEOM-CCSD_aug-cc-pVTZ.dat index badabd69..46038763 100644 --- a/static/data/abs/thiopropynal_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/thiopropynal_STEOM-CCSD_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : ORCA # method : STEOM-CCSD,aug-cc-pVTZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/triazine_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/triazine_ADC(2)_aug-cc-pVTZ.dat index 57d4258f..3bbb4204 100644 --- a/static/data/abs/triazine_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/triazine_ADC(2)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : ADC(2),aug-cc-pVTZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/triazine_CC2_aug-cc-pVTZ.dat b/static/data/abs/triazine_CC2_aug-cc-pVTZ.dat index 38bb37a1..de14cfb9 100644 --- a/static/data/abs/triazine_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/triazine_CC2_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CC2,aug-cc-pVTZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/triazine_CC3(FC)_6-31+G(d).dat b/static/data/abs/triazine_CC3(FC)_6-31+G(d).dat index 0d460b0b..e57cd952 100644 --- a/static/data/abs/triazine_CC3(FC)_6-31+G(d).dat +++ b/static/data/abs/triazine_CC3(FC)_6-31+G(d).dat @@ -3,7 +3,7 @@ # code : CFOUR # method : CC3(FC),6-31+G(d) # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/triazine_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/triazine_CC3(FC)_aug-cc-pVDZ.dat index 6a044661..49f13d45 100644 --- a/static/data/abs/triazine_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/triazine_CC3(FC)_aug-cc-pVDZ.dat @@ -3,7 +3,7 @@ # code : CFOUR # method : CC3(FC),aug-cc-pVDZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/triazine_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/triazine_CC3(FC)_aug-cc-pVQZ.dat index d7d2243c..294ce3f7 100644 --- a/static/data/abs/triazine_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/triazine_CC3(FC)_aug-cc-pVQZ.dat @@ -3,7 +3,7 @@ # code : CFOUR # method : CC3(FC),aug-cc-pVQZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/triazine_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/triazine_CC3(FC)_aug-cc-pVTZ.dat index 8b210b97..02fedb1c 100644 --- a/static/data/abs/triazine_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/triazine_CC3(FC)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : CFOUR # method : CC3(FC),aug-cc-pVTZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/triazine_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/triazine_CCSDR(3)_aug-cc-pVTZ.dat index 7e07585b..e3442a1d 100644 --- a/static/data/abs/triazine_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/triazine_CCSDR(3)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CCSDR(3),aug-cc-pVTZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/triazine_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/triazine_CCSDT-3_aug-cc-pVTZ.dat index 0db82b6d..8f716c4f 100644 --- a/static/data/abs/triazine_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/triazine_CCSDT-3_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CCSDT-3,aug-cc-pVTZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/triazine_CCSD_aug-cc-pVTZ.dat b/static/data/abs/triazine_CCSD_aug-cc-pVTZ.dat index bc646200..4cd2690a 100644 --- a/static/data/abs/triazine_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/triazine_CCSD_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CCSD,aug-cc-pVTZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/triazine_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/triazine_CIS(D)_aug-cc-pVTZ.dat index 45cf331c..5f72b1a5 100644 --- a/static/data/abs/triazine_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/triazine_CIS(D)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CIS(D),aug-cc-pVTZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/triazine_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/triazine_STEOM-CCSD_aug-cc-pVTZ.dat index 98803985..197d4194 100644 --- a/static/data/abs/triazine_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/triazine_STEOM-CCSD_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : STEOM-CCSD,aug-cc-pVTZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/vinyl_RO-CC3_aug-cc-pVTZ.dat b/static/data/abs/vinyl_RO-CC3_aug-cc-pVTZ.dat index 80c8b6cf..c094a347 100644 --- a/static/data/abs/vinyl_RO-CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/vinyl_RO-CC3_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : RO-CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/vinyl_RO-CCSD_aug-cc-pVTZ.dat b/static/data/abs/vinyl_RO-CCSD_aug-cc-pVTZ.dat index 6cc036b7..2e490391 100644 --- a/static/data/abs/vinyl_RO-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/vinyl_RO-CCSD_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : RO-CCSD,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/vinyl_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/vinyl_TBE(FC)_aug-cc-pVTZ.dat index 55fba960..f600f694 100644 --- a/static/data/abs/vinyl_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/vinyl_TBE(FC)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : TBE(FC),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/vinyl_U-CC3_aug-cc-pVTZ.dat b/static/data/abs/vinyl_U-CC3_aug-cc-pVTZ.dat index 28de8ef8..4cf02076 100644 --- a/static/data/abs/vinyl_U-CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/vinyl_U-CC3_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : U-CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/vinyl_U-CCSD_aug-cc-pVTZ.dat b/static/data/abs/vinyl_U-CCSD_aug-cc-pVTZ.dat index 74c519ea..ef023bd5 100644 --- a/static/data/abs/vinyl_U-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/vinyl_U-CCSD_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : U-CCSD,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.0c00227,true +# DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/water_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/water_CC3(FC)_aug-cc-pVDZ.dat index 711e3aa9..2d86a630 100644 --- a/static/data/abs/water_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/water_CC3(FC)_aug-cc-pVDZ.dat @@ -3,7 +3,7 @@ # code : Dalton # method : CC3(FC),aug-cc-pVDZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/water_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/water_CC3(FC)_aug-cc-pVQZ.dat index 76836d56..d395ca9b 100644 --- a/static/data/abs/water_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/water_CC3(FC)_aug-cc-pVQZ.dat @@ -3,7 +3,7 @@ # code : Dalton # method : CC3(FC),aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/water_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/water_CC3(FC)_aug-cc-pVTZ.dat index c5a98c72..1eedb770 100644 --- a/static/data/abs/water_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/water_CC3(FC)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : Dalton # method : CC3(FC),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/water_CC3(FC)_d-aug-cc-pVQZ.dat b/static/data/abs/water_CC3(FC)_d-aug-cc-pVQZ.dat index 89553c3b..c10ffd2f 100644 --- a/static/data/abs/water_CC3(FC)_d-aug-cc-pVQZ.dat +++ b/static/data/abs/water_CC3(FC)_d-aug-cc-pVQZ.dat @@ -3,7 +3,7 @@ # code : Dalton # method : CC3(FC),d-aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/water_CC3(FC)_d-aug-cc-pVTZ.dat b/static/data/abs/water_CC3(FC)_d-aug-cc-pVTZ.dat index 9c19522c..49c5655f 100644 --- a/static/data/abs/water_CC3(FC)_d-aug-cc-pVTZ.dat +++ b/static/data/abs/water_CC3(FC)_d-aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : Dalton # method : CC3(FC),d-aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/water_CC3(FC)_t-aug-cc-pVQZ.dat b/static/data/abs/water_CC3(FC)_t-aug-cc-pVQZ.dat index 583e2e66..4d2a9ef7 100644 --- a/static/data/abs/water_CC3(FC)_t-aug-cc-pVQZ.dat +++ b/static/data/abs/water_CC3(FC)_t-aug-cc-pVQZ.dat @@ -3,7 +3,7 @@ # code : Dalton # method : CC3(FC),t-aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/water_CC3(Full)_aug-cc-pV5Z.dat b/static/data/abs/water_CC3(Full)_aug-cc-pV5Z.dat index 2b421aa4..30d76cf5 100644 --- a/static/data/abs/water_CC3(Full)_aug-cc-pV5Z.dat +++ b/static/data/abs/water_CC3(Full)_aug-cc-pV5Z.dat @@ -3,7 +3,7 @@ # code : Dalton # method : CC3(Full),aug-cc-pV5Z # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/water_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/water_CC3(Full)_aug-cc-pVQZ.dat index d75f469d..5cf59276 100644 --- a/static/data/abs/water_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/water_CC3(Full)_aug-cc-pVQZ.dat @@ -3,7 +3,7 @@ # code : Dalton # method : CC3(Full),aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/water_CC3(Full)_d-aug-cc-pV5Z.dat b/static/data/abs/water_CC3(Full)_d-aug-cc-pV5Z.dat index ae7a58f0..9e363c74 100644 --- a/static/data/abs/water_CC3(Full)_d-aug-cc-pV5Z.dat +++ b/static/data/abs/water_CC3(Full)_d-aug-cc-pV5Z.dat @@ -3,7 +3,7 @@ # code : Dalton # method : CC3(Full),d-aug-cc-pV5Z # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/water_CC3(Full)_d-aug-cc-pVQZ.dat b/static/data/abs/water_CC3(Full)_d-aug-cc-pVQZ.dat index ad6a05a6..849111e7 100644 --- a/static/data/abs/water_CC3(Full)_d-aug-cc-pVQZ.dat +++ b/static/data/abs/water_CC3(Full)_d-aug-cc-pVQZ.dat @@ -3,7 +3,7 @@ # code : Dalton # method : CC3(Full),d-aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/water_CC3(Full)_t-aug-cc-pVQZ.dat b/static/data/abs/water_CC3(Full)_t-aug-cc-pVQZ.dat index c93ecab1..af8f5d8d 100644 --- a/static/data/abs/water_CC3(Full)_t-aug-cc-pVQZ.dat +++ b/static/data/abs/water_CC3(Full)_t-aug-cc-pVQZ.dat @@ -3,7 +3,7 @@ # code : Dalton # method : CC3(Full),t-aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/water_CC3_6-31+G(d).dat b/static/data/abs/water_CC3_6-31+G(d).dat index b29b2e5d..2e169d13 100644 --- a/static/data/abs/water_CC3_6-31+G(d).dat +++ b/static/data/abs/water_CC3_6-31+G(d).dat @@ -3,7 +3,7 @@ # code : # method : CC3,6-31+G(d) # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/water_CCSDTQ_6-31+G(d).dat b/static/data/abs/water_CCSDTQ_6-31+G(d).dat index 03498e5e..c1c61a39 100644 --- a/static/data/abs/water_CCSDTQ_6-31+G(d).dat +++ b/static/data/abs/water_CCSDTQ_6-31+G(d).dat @@ -3,7 +3,7 @@ # code : # method : CCSDTQ,6-31+G(d) # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/water_CCSDT_6-31+G(d).dat b/static/data/abs/water_CCSDT_6-31+G(d).dat index 19ba60a1..a5a8244c 100644 --- a/static/data/abs/water_CCSDT_6-31+G(d).dat +++ b/static/data/abs/water_CCSDT_6-31+G(d).dat @@ -3,7 +3,7 @@ # code : # method : CCSDT,6-31+G(d) # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/fluo/acetylene_ADC(2)_aug-cc-pVTZ.dat b/static/data/fluo/acetylene_ADC(2)_aug-cc-pVTZ.dat index 13a70654..62604e55 100644 --- a/static/data/fluo/acetylene_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/fluo/acetylene_ADC(2)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : MRCC # method : ADC(2),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/fluo/acetylene_ADC(3)_aug-cc-pVTZ.dat b/static/data/fluo/acetylene_ADC(3)_aug-cc-pVTZ.dat index b099f0bb..e3d54d5e 100644 --- a/static/data/fluo/acetylene_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/fluo/acetylene_ADC(3)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : MRCC # method : ADC(3),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/fluo/acetylene_CC2_aug-cc-pVTZ.dat b/static/data/fluo/acetylene_CC2_aug-cc-pVTZ.dat index 6166125a..a3a5f521 100644 --- a/static/data/fluo/acetylene_CC2_aug-cc-pVTZ.dat +++ b/static/data/fluo/acetylene_CC2_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : MRCC # method : CC2,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/fluo/acetylene_CC3(FC)_aug-cc-pVDZ.dat b/static/data/fluo/acetylene_CC3(FC)_aug-cc-pVDZ.dat index 8f671f78..43e3a420 100644 --- a/static/data/fluo/acetylene_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/fluo/acetylene_CC3(FC)_aug-cc-pVDZ.dat @@ -3,7 +3,7 @@ # code : Dalton # method : CC3(FC),aug-cc-pVDZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/fluo/acetylene_CC3(FC)_aug-cc-pVQZ.dat b/static/data/fluo/acetylene_CC3(FC)_aug-cc-pVQZ.dat index b10db40f..4ddf2b42 100644 --- a/static/data/fluo/acetylene_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/fluo/acetylene_CC3(FC)_aug-cc-pVQZ.dat @@ -3,7 +3,7 @@ # code : Dalton # method : CC3(FC),aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/fluo/acetylene_CC3(FC)_aug-cc-pVTZ.dat b/static/data/fluo/acetylene_CC3(FC)_aug-cc-pVTZ.dat index d07173fc..1c0cd163 100644 --- a/static/data/fluo/acetylene_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/fluo/acetylene_CC3(FC)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : Dalton # method : CC3(FC),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/fluo/acetylene_CC3(FC)_d-aug-cc-pVQZ.dat b/static/data/fluo/acetylene_CC3(FC)_d-aug-cc-pVQZ.dat index c768cd8c..549c2d0a 100644 --- a/static/data/fluo/acetylene_CC3(FC)_d-aug-cc-pVQZ.dat +++ b/static/data/fluo/acetylene_CC3(FC)_d-aug-cc-pVQZ.dat @@ -3,7 +3,7 @@ # code : Dalton # method : CC3(FC),d-aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/fluo/acetylene_CC3(Full)_aug-cc-pV5Z.dat b/static/data/fluo/acetylene_CC3(Full)_aug-cc-pV5Z.dat index 89ce67bd..84a000e8 100644 --- a/static/data/fluo/acetylene_CC3(Full)_aug-cc-pV5Z.dat +++ b/static/data/fluo/acetylene_CC3(Full)_aug-cc-pV5Z.dat @@ -3,7 +3,7 @@ # code : Dalton # method : CC3(Full),aug-cc-pV5Z # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/fluo/acetylene_CC3(Full)_aug-cc-pVQZ.dat b/static/data/fluo/acetylene_CC3(Full)_aug-cc-pVQZ.dat index 5693b7e4..7a67c7ba 100644 --- a/static/data/fluo/acetylene_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/fluo/acetylene_CC3(Full)_aug-cc-pVQZ.dat @@ -3,7 +3,7 @@ # code : Dalton # method : CC3(Full),aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/fluo/acetylene_CC3(Full)_d-aug-cc-pV5Z.dat b/static/data/fluo/acetylene_CC3(Full)_d-aug-cc-pV5Z.dat index 41049f13..8b8ffd72 100644 --- a/static/data/fluo/acetylene_CC3(Full)_d-aug-cc-pV5Z.dat +++ b/static/data/fluo/acetylene_CC3(Full)_d-aug-cc-pV5Z.dat @@ -3,7 +3,7 @@ # code : Dalton # method : CC3(Full),d-aug-cc-pV5Z # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/fluo/acetylene_CC3(Full)_d-aug-cc-pVQZ.dat b/static/data/fluo/acetylene_CC3(Full)_d-aug-cc-pVQZ.dat index 5433e545..1d18d34f 100644 --- a/static/data/fluo/acetylene_CC3(Full)_d-aug-cc-pVQZ.dat +++ b/static/data/fluo/acetylene_CC3(Full)_d-aug-cc-pVQZ.dat @@ -3,7 +3,7 @@ # code : Dalton # method : CC3(Full),d-aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/fluo/acetylene_CC3_6-31+G(d).dat b/static/data/fluo/acetylene_CC3_6-31+G(d).dat index 8224223a..51f9b744 100644 --- a/static/data/fluo/acetylene_CC3_6-31+G(d).dat +++ b/static/data/fluo/acetylene_CC3_6-31+G(d).dat @@ -3,7 +3,7 @@ # code : # method : CC3,6-31+G(d) # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/fluo/acetylene_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/fluo/acetylene_CCSDR(3)_aug-cc-pVTZ.dat index 128962ea..da89c559 100644 --- a/static/data/fluo/acetylene_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/fluo/acetylene_CCSDR(3)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : MRCC # method : CCSDR(3),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/fluo/acetylene_CCSDT-3_aug-cc-pVTZ.dat b/static/data/fluo/acetylene_CCSDT-3_aug-cc-pVTZ.dat index aa8e5adc..73bfac32 100644 --- a/static/data/fluo/acetylene_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/fluo/acetylene_CCSDT-3_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : MRCC # method : CCSDT-3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/fluo/acetylene_CCSDTQ_6-31+G(d).dat b/static/data/fluo/acetylene_CCSDTQ_6-31+G(d).dat index 626ca584..83e096bd 100644 --- a/static/data/fluo/acetylene_CCSDTQ_6-31+G(d).dat +++ b/static/data/fluo/acetylene_CCSDTQ_6-31+G(d).dat @@ -3,7 +3,7 @@ # code : # method : CCSDTQ,6-31+G(d) # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/fluo/acetylene_CCSDTQ_aug-cc-pVTZ.dat b/static/data/fluo/acetylene_CCSDTQ_aug-cc-pVTZ.dat index e0ec4887..ff710193 100644 --- a/static/data/fluo/acetylene_CCSDTQ_aug-cc-pVTZ.dat +++ b/static/data/fluo/acetylene_CCSDTQ_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : MRCC # method : CCSDTQ,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/fluo/acetylene_CCSDT_6-31+G(d).dat b/static/data/fluo/acetylene_CCSDT_6-31+G(d).dat index 3d9a458d..146758da 100644 --- a/static/data/fluo/acetylene_CCSDT_6-31+G(d).dat +++ b/static/data/fluo/acetylene_CCSDT_6-31+G(d).dat @@ -3,7 +3,7 @@ # code : # method : CCSDT,6-31+G(d) # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/fluo/acetylene_CCSD_aug-cc-pVTZ.dat b/static/data/fluo/acetylene_CCSD_aug-cc-pVTZ.dat index f57a5f84..80ff17dc 100644 --- a/static/data/fluo/acetylene_CCSD_aug-cc-pVTZ.dat +++ b/static/data/fluo/acetylene_CCSD_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : MRCC # method : CCSD,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/fluo/acetylene_CIS(D)_aug-cc-pVTZ.dat b/static/data/fluo/acetylene_CIS(D)_aug-cc-pVTZ.dat index 0ee18a6b..706bbb5b 100644 --- a/static/data/fluo/acetylene_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/fluo/acetylene_CIS(D)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : MRCC # method : CIS(D),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/fluo/acetylene_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/fluo/acetylene_STEOM-CCSD_aug-cc-pVTZ.dat index 884163cb..d4d9f7c4 100644 --- a/static/data/fluo/acetylene_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/fluo/acetylene_STEOM-CCSD_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : MRCC # method : STEOM-CCSD,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/fluo/cyanoacetylene_ADC(2)_aug-cc-pVTZ.dat b/static/data/fluo/cyanoacetylene_ADC(2)_aug-cc-pVTZ.dat index 53320fe9..a69741b0 100644 --- a/static/data/fluo/cyanoacetylene_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/fluo/cyanoacetylene_ADC(2)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : Q-Chem # method : ADC(2),aug-cc-pVTZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/fluo/cyanoacetylene_CC2_aug-cc-pVTZ.dat b/static/data/fluo/cyanoacetylene_CC2_aug-cc-pVTZ.dat index f9ea6773..d57506b7 100644 --- a/static/data/fluo/cyanoacetylene_CC2_aug-cc-pVTZ.dat +++ b/static/data/fluo/cyanoacetylene_CC2_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : Dalton # method : CC2,aug-cc-pVTZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/fluo/cyanoacetylene_CC3(FC)_6-31+G(d).dat b/static/data/fluo/cyanoacetylene_CC3(FC)_6-31+G(d).dat index 142a35f4..658a0e1f 100644 --- a/static/data/fluo/cyanoacetylene_CC3(FC)_6-31+G(d).dat +++ b/static/data/fluo/cyanoacetylene_CC3(FC)_6-31+G(d).dat @@ -3,7 +3,7 @@ # code : CFOUR # method : CC3(FC),6-31+G(d) # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/fluo/cyanoacetylene_CC3(FC)_aug-cc-pVDZ.dat b/static/data/fluo/cyanoacetylene_CC3(FC)_aug-cc-pVDZ.dat index f9aa06a2..38300dd4 100644 --- a/static/data/fluo/cyanoacetylene_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/fluo/cyanoacetylene_CC3(FC)_aug-cc-pVDZ.dat @@ -3,7 +3,7 @@ # code : CFOUR # method : CC3(FC),aug-cc-pVDZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/fluo/cyanoacetylene_CC3(FC)_aug-cc-pVQZ.dat b/static/data/fluo/cyanoacetylene_CC3(FC)_aug-cc-pVQZ.dat index c6da0d72..90d43a30 100644 --- a/static/data/fluo/cyanoacetylene_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/fluo/cyanoacetylene_CC3(FC)_aug-cc-pVQZ.dat @@ -3,7 +3,7 @@ # code : CFOUR # method : CC3(FC),aug-cc-pVQZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/fluo/cyanoacetylene_CC3(FC)_aug-cc-pVTZ.dat b/static/data/fluo/cyanoacetylene_CC3(FC)_aug-cc-pVTZ.dat index 3a7303a5..96ca1d34 100644 --- a/static/data/fluo/cyanoacetylene_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/fluo/cyanoacetylene_CC3(FC)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : CFOUR # method : CC3(FC),aug-cc-pVTZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/fluo/cyanoacetylene_CC3(Full)_aug-cc-pVQZ.dat b/static/data/fluo/cyanoacetylene_CC3(Full)_aug-cc-pVQZ.dat index 26607ad7..835ef27a 100644 --- a/static/data/fluo/cyanoacetylene_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/fluo/cyanoacetylene_CC3(Full)_aug-cc-pVQZ.dat @@ -3,7 +3,7 @@ # code : CFOUR # method : CC3(Full),aug-cc-pVQZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/fluo/cyanoacetylene_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/fluo/cyanoacetylene_CCSDR(3)_aug-cc-pVTZ.dat index ee09c608..b0f4115a 100644 --- a/static/data/fluo/cyanoacetylene_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/fluo/cyanoacetylene_CCSDR(3)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : Dalton # method : CCSDR(3),aug-cc-pVTZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/fluo/cyanoacetylene_CCSDT-3_aug-cc-pVTZ.dat b/static/data/fluo/cyanoacetylene_CCSDT-3_aug-cc-pVTZ.dat index ee105be5..385ff965 100644 --- a/static/data/fluo/cyanoacetylene_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/fluo/cyanoacetylene_CCSDT-3_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : CFOUR # method : CCSDT-3,aug-cc-pVTZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/fluo/cyanoacetylene_CCSD_aug-cc-pVTZ.dat b/static/data/fluo/cyanoacetylene_CCSD_aug-cc-pVTZ.dat index ad44d06e..4b8f15d1 100644 --- a/static/data/fluo/cyanoacetylene_CCSD_aug-cc-pVTZ.dat +++ b/static/data/fluo/cyanoacetylene_CCSD_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : Dalton # method : CCSD,aug-cc-pVTZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/fluo/cyanoacetylene_CIS(D)_aug-cc-pVTZ.dat b/static/data/fluo/cyanoacetylene_CIS(D)_aug-cc-pVTZ.dat index 07394dc3..31bc608e 100644 --- a/static/data/fluo/cyanoacetylene_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/fluo/cyanoacetylene_CIS(D)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : Gaussian # method : CIS(D),aug-cc-pVTZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/fluo/cyanoacetylene_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/fluo/cyanoacetylene_STEOM-CCSD_aug-cc-pVTZ.dat index d3ed8fc1..f4bc5f88 100644 --- a/static/data/fluo/cyanoacetylene_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/fluo/cyanoacetylene_STEOM-CCSD_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : ORCA # method : STEOM-CCSD,aug-cc-pVTZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/fluo/cyanogen_ADC(2)_aug-cc-pVTZ.dat b/static/data/fluo/cyanogen_ADC(2)_aug-cc-pVTZ.dat index 4aa847c3..cb9ef53b 100644 --- a/static/data/fluo/cyanogen_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/fluo/cyanogen_ADC(2)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : Q-Chem # method : ADC(2),aug-cc-pVTZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/fluo/cyanogen_CC2_aug-cc-pVTZ.dat b/static/data/fluo/cyanogen_CC2_aug-cc-pVTZ.dat index 689144c0..4494542a 100644 --- a/static/data/fluo/cyanogen_CC2_aug-cc-pVTZ.dat +++ b/static/data/fluo/cyanogen_CC2_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : Dalton # method : CC2,aug-cc-pVTZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/fluo/cyanogen_CC3(FC)_6-31+G(d).dat b/static/data/fluo/cyanogen_CC3(FC)_6-31+G(d).dat index 964ddca8..469d89b6 100644 --- a/static/data/fluo/cyanogen_CC3(FC)_6-31+G(d).dat +++ b/static/data/fluo/cyanogen_CC3(FC)_6-31+G(d).dat @@ -3,7 +3,7 @@ # code : CFOUR # method : CC3(FC),6-31+G(d) # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/fluo/cyanogen_CC3(FC)_aug-cc-pV5Z.dat b/static/data/fluo/cyanogen_CC3(FC)_aug-cc-pV5Z.dat index a512608f..7e2ba28b 100644 --- a/static/data/fluo/cyanogen_CC3(FC)_aug-cc-pV5Z.dat +++ b/static/data/fluo/cyanogen_CC3(FC)_aug-cc-pV5Z.dat @@ -3,7 +3,7 @@ # code : CFOUR # method : CC3(FC),aug-cc-pV5Z # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/fluo/cyanogen_CC3(FC)_aug-cc-pVDZ.dat b/static/data/fluo/cyanogen_CC3(FC)_aug-cc-pVDZ.dat index d219997b..d60e934c 100644 --- a/static/data/fluo/cyanogen_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/fluo/cyanogen_CC3(FC)_aug-cc-pVDZ.dat @@ -3,7 +3,7 @@ # code : CFOUR # method : CC3(FC),aug-cc-pVDZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/fluo/cyanogen_CC3(FC)_aug-cc-pVQZ.dat b/static/data/fluo/cyanogen_CC3(FC)_aug-cc-pVQZ.dat index fa7c239a..14ce932c 100644 --- a/static/data/fluo/cyanogen_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/fluo/cyanogen_CC3(FC)_aug-cc-pVQZ.dat @@ -3,7 +3,7 @@ # code : CFOUR # method : CC3(FC),aug-cc-pVQZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/fluo/cyanogen_CC3(FC)_aug-cc-pVTZ.dat b/static/data/fluo/cyanogen_CC3(FC)_aug-cc-pVTZ.dat index 894e66ab..6d1d5b6d 100644 --- a/static/data/fluo/cyanogen_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/fluo/cyanogen_CC3(FC)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : CFOUR # method : CC3(FC),aug-cc-pVTZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/fluo/cyanogen_CC3(FC)_d-aug-cc-pVQZ.dat b/static/data/fluo/cyanogen_CC3(FC)_d-aug-cc-pVQZ.dat index f6923bb2..6c5999bf 100644 --- a/static/data/fluo/cyanogen_CC3(FC)_d-aug-cc-pVQZ.dat +++ b/static/data/fluo/cyanogen_CC3(FC)_d-aug-cc-pVQZ.dat @@ -3,7 +3,7 @@ # code : CFOUR # method : CC3(FC),d-aug-cc-pVQZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/fluo/cyanogen_CC3(Full)_aug-cc-pVQZ.dat b/static/data/fluo/cyanogen_CC3(Full)_aug-cc-pVQZ.dat index 283a0605..a3037810 100644 --- a/static/data/fluo/cyanogen_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/fluo/cyanogen_CC3(Full)_aug-cc-pVQZ.dat @@ -3,7 +3,7 @@ # code : CFOUR # method : CC3(Full),aug-cc-pVQZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/fluo/cyanogen_CC3(Full)_d-aug-cc-pVQZ.dat b/static/data/fluo/cyanogen_CC3(Full)_d-aug-cc-pVQZ.dat index 72c2ee9a..f40dbee4 100644 --- a/static/data/fluo/cyanogen_CC3(Full)_d-aug-cc-pVQZ.dat +++ b/static/data/fluo/cyanogen_CC3(Full)_d-aug-cc-pVQZ.dat @@ -3,7 +3,7 @@ # code : CFOUR # method : CC3(Full),d-aug-cc-pVQZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/fluo/cyanogen_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/fluo/cyanogen_CCSDR(3)_aug-cc-pVTZ.dat index 57ebfc91..2b06b5a4 100644 --- a/static/data/fluo/cyanogen_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/fluo/cyanogen_CCSDR(3)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : Dalton # method : CCSDR(3),aug-cc-pVTZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/fluo/cyanogen_CCSDT-3_aug-cc-pVTZ.dat b/static/data/fluo/cyanogen_CCSDT-3_aug-cc-pVTZ.dat index fef14be0..d00ad94c 100644 --- a/static/data/fluo/cyanogen_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/fluo/cyanogen_CCSDT-3_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : CFOUR # method : CCSDT-3,aug-cc-pVTZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/fluo/cyanogen_CCSD_aug-cc-pVTZ.dat b/static/data/fluo/cyanogen_CCSD_aug-cc-pVTZ.dat index b1559fd8..7c023d43 100644 --- a/static/data/fluo/cyanogen_CCSD_aug-cc-pVTZ.dat +++ b/static/data/fluo/cyanogen_CCSD_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : Dalton # method : CCSD,aug-cc-pVTZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/fluo/cyanogen_CIS(D)_aug-cc-pVTZ.dat b/static/data/fluo/cyanogen_CIS(D)_aug-cc-pVTZ.dat index 6a3f73b5..a2382a96 100644 --- a/static/data/fluo/cyanogen_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/fluo/cyanogen_CIS(D)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : Gaussian # method : CIS(D),aug-cc-pVTZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/fluo/cyanogen_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/fluo/cyanogen_STEOM-CCSD_aug-cc-pVTZ.dat index 02da897d..caaefc9d 100644 --- a/static/data/fluo/cyanogen_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/fluo/cyanogen_STEOM-CCSD_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : ORCA # method : STEOM-CCSD,aug-cc-pVTZ # geom : CC3,aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# DOI : 10.1021/acs.jctc.9b01216 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/fluo/diazomethane_ADC(2)_aug-cc-pVTZ.dat b/static/data/fluo/diazomethane_ADC(2)_aug-cc-pVTZ.dat index d25e6108..f48977c9 100644 --- a/static/data/fluo/diazomethane_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/fluo/diazomethane_ADC(2)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : MRCC # method : ADC(2),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/fluo/diazomethane_ADC(3)_aug-cc-pVTZ.dat b/static/data/fluo/diazomethane_ADC(3)_aug-cc-pVTZ.dat index 072cac30..b6b222f9 100644 --- a/static/data/fluo/diazomethane_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/fluo/diazomethane_ADC(3)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : MRCC # method : ADC(3),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/fluo/diazomethane_CC2_aug-cc-pVTZ.dat b/static/data/fluo/diazomethane_CC2_aug-cc-pVTZ.dat index 9c5c7753..73589d53 100644 --- a/static/data/fluo/diazomethane_CC2_aug-cc-pVTZ.dat +++ b/static/data/fluo/diazomethane_CC2_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : MRCC # method : CC2,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/fluo/diazomethane_CC3(FC)_aug-cc-pVDZ.dat b/static/data/fluo/diazomethane_CC3(FC)_aug-cc-pVDZ.dat index fc99e989..ac731648 100644 --- a/static/data/fluo/diazomethane_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/fluo/diazomethane_CC3(FC)_aug-cc-pVDZ.dat @@ -3,7 +3,7 @@ # code : Dalton # method : CC3(FC),aug-cc-pVDZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/fluo/diazomethane_CC3(FC)_aug-cc-pVQZ.dat b/static/data/fluo/diazomethane_CC3(FC)_aug-cc-pVQZ.dat index 50221d2e..90a61dff 100644 --- a/static/data/fluo/diazomethane_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/fluo/diazomethane_CC3(FC)_aug-cc-pVQZ.dat @@ -3,7 +3,7 @@ # code : Dalton # method : CC3(FC),aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/fluo/diazomethane_CC3(FC)_aug-cc-pVTZ.dat b/static/data/fluo/diazomethane_CC3(FC)_aug-cc-pVTZ.dat index 51f78980..517eba91 100644 --- a/static/data/fluo/diazomethane_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/fluo/diazomethane_CC3(FC)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : Dalton # method : CC3(FC),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/fluo/diazomethane_CC3(Full)_aug-cc-pVQZ.dat b/static/data/fluo/diazomethane_CC3(Full)_aug-cc-pVQZ.dat index f8600233..2749b586 100644 --- a/static/data/fluo/diazomethane_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/fluo/diazomethane_CC3(Full)_aug-cc-pVQZ.dat @@ -3,7 +3,7 @@ # code : Dalton # method : CC3(Full),aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/fluo/diazomethane_CC3(Full)_d-aug-cc-pVQZ.dat b/static/data/fluo/diazomethane_CC3(Full)_d-aug-cc-pVQZ.dat index fc82c785..75737338 100644 --- a/static/data/fluo/diazomethane_CC3(Full)_d-aug-cc-pVQZ.dat +++ b/static/data/fluo/diazomethane_CC3(Full)_d-aug-cc-pVQZ.dat @@ -3,7 +3,7 @@ # code : Dalton # method : CC3(Full),d-aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/fluo/diazomethane_CC3_6-31+G(d).dat b/static/data/fluo/diazomethane_CC3_6-31+G(d).dat index 0f3b4073..115723b2 100644 --- a/static/data/fluo/diazomethane_CC3_6-31+G(d).dat +++ b/static/data/fluo/diazomethane_CC3_6-31+G(d).dat @@ -3,7 +3,7 @@ # code : # method : CC3,6-31+G(d) # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/fluo/diazomethane_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/fluo/diazomethane_CCSDR(3)_aug-cc-pVTZ.dat index d0a22577..f0656c4f 100644 --- a/static/data/fluo/diazomethane_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/fluo/diazomethane_CCSDR(3)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : MRCC # method : CCSDR(3),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/fluo/diazomethane_CCSDT-3_aug-cc-pVTZ.dat b/static/data/fluo/diazomethane_CCSDT-3_aug-cc-pVTZ.dat index cfa40b8f..b34bb0a9 100644 --- a/static/data/fluo/diazomethane_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/fluo/diazomethane_CCSDT-3_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : MRCC # method : CCSDT-3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/fluo/diazomethane_CCSDT_6-31+G(d).dat b/static/data/fluo/diazomethane_CCSDT_6-31+G(d).dat index 9e3b8507..5bf26123 100644 --- a/static/data/fluo/diazomethane_CCSDT_6-31+G(d).dat +++ b/static/data/fluo/diazomethane_CCSDT_6-31+G(d).dat @@ -3,7 +3,7 @@ # code : # method : CCSDT,6-31+G(d) # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/fluo/diazomethane_CCSD_aug-cc-pVTZ.dat b/static/data/fluo/diazomethane_CCSD_aug-cc-pVTZ.dat index 25bffd62..0dda32c1 100644 --- a/static/data/fluo/diazomethane_CCSD_aug-cc-pVTZ.dat +++ b/static/data/fluo/diazomethane_CCSD_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : MRCC # method : CCSD,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/fluo/diazomethane_CIS(D)_aug-cc-pVTZ.dat b/static/data/fluo/diazomethane_CIS(D)_aug-cc-pVTZ.dat index f3abf4a7..8f5f929a 100644 --- a/static/data/fluo/diazomethane_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/fluo/diazomethane_CIS(D)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : MRCC # method : CIS(D),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/fluo/diazomethane_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/fluo/diazomethane_STEOM-CCSD_aug-cc-pVTZ.dat index bab68984..37810333 100644 --- a/static/data/fluo/diazomethane_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/fluo/diazomethane_STEOM-CCSD_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : MRCC # method : STEOM-CCSD,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/fluo/formaldehyde_ADC(2)_aug-cc-pVTZ.dat b/static/data/fluo/formaldehyde_ADC(2)_aug-cc-pVTZ.dat index 887c001c..64c2c750 100644 --- a/static/data/fluo/formaldehyde_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/fluo/formaldehyde_ADC(2)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : MRCC # method : ADC(2),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/fluo/formaldehyde_ADC(3)_aug-cc-pVTZ.dat b/static/data/fluo/formaldehyde_ADC(3)_aug-cc-pVTZ.dat index b4fae6a5..fa86f3e0 100644 --- a/static/data/fluo/formaldehyde_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/fluo/formaldehyde_ADC(3)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : MRCC # method : ADC(3),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/fluo/formaldehyde_CC2_aug-cc-pVTZ.dat b/static/data/fluo/formaldehyde_CC2_aug-cc-pVTZ.dat index 1726adc5..30f4b429 100644 --- a/static/data/fluo/formaldehyde_CC2_aug-cc-pVTZ.dat +++ b/static/data/fluo/formaldehyde_CC2_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : MRCC # method : CC2,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/fluo/formaldehyde_CC3(FC)_aug-cc-pVDZ.dat b/static/data/fluo/formaldehyde_CC3(FC)_aug-cc-pVDZ.dat index 524b38f4..ce682d96 100644 --- a/static/data/fluo/formaldehyde_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/fluo/formaldehyde_CC3(FC)_aug-cc-pVDZ.dat @@ -3,7 +3,7 @@ # code : Dalton # method : CC3(FC),aug-cc-pVDZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/fluo/formaldehyde_CC3(FC)_aug-cc-pVQZ.dat b/static/data/fluo/formaldehyde_CC3(FC)_aug-cc-pVQZ.dat index 71a7df9a..124f3a7a 100644 --- a/static/data/fluo/formaldehyde_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/fluo/formaldehyde_CC3(FC)_aug-cc-pVQZ.dat @@ -3,7 +3,7 @@ # code : Dalton # method : CC3(FC),aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/fluo/formaldehyde_CC3(FC)_aug-cc-pVTZ.dat b/static/data/fluo/formaldehyde_CC3(FC)_aug-cc-pVTZ.dat index 124d6123..f601e472 100644 --- a/static/data/fluo/formaldehyde_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/fluo/formaldehyde_CC3(FC)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : Dalton # method : CC3(FC),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/fluo/formaldehyde_CC3(FC)_d-aug-cc-pVQZ.dat b/static/data/fluo/formaldehyde_CC3(FC)_d-aug-cc-pVQZ.dat index ae31804b..44f847d1 100644 --- a/static/data/fluo/formaldehyde_CC3(FC)_d-aug-cc-pVQZ.dat +++ b/static/data/fluo/formaldehyde_CC3(FC)_d-aug-cc-pVQZ.dat @@ -3,7 +3,7 @@ # code : Dalton # method : CC3(FC),d-aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/fluo/formaldehyde_CC3(Full)_aug-cc-pV5Z.dat b/static/data/fluo/formaldehyde_CC3(Full)_aug-cc-pV5Z.dat index c3bf3ba8..a2f5f4fd 100644 --- a/static/data/fluo/formaldehyde_CC3(Full)_aug-cc-pV5Z.dat +++ b/static/data/fluo/formaldehyde_CC3(Full)_aug-cc-pV5Z.dat @@ -3,7 +3,7 @@ # code : Dalton # method : CC3(Full),aug-cc-pV5Z # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/fluo/formaldehyde_CC3(Full)_aug-cc-pVQZ.dat b/static/data/fluo/formaldehyde_CC3(Full)_aug-cc-pVQZ.dat index a4191bce..bd5d670f 100644 --- a/static/data/fluo/formaldehyde_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/fluo/formaldehyde_CC3(Full)_aug-cc-pVQZ.dat @@ -3,7 +3,7 @@ # code : Dalton # method : CC3(Full),aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/fluo/formaldehyde_CC3(Full)_d-aug-cc-pV5Z.dat b/static/data/fluo/formaldehyde_CC3(Full)_d-aug-cc-pV5Z.dat index f3632ec8..0b81c309 100644 --- a/static/data/fluo/formaldehyde_CC3(Full)_d-aug-cc-pV5Z.dat +++ b/static/data/fluo/formaldehyde_CC3(Full)_d-aug-cc-pV5Z.dat @@ -3,7 +3,7 @@ # code : Dalton # method : CC3(Full),d-aug-cc-pV5Z # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/fluo/formaldehyde_CC3(Full)_d-aug-cc-pVQZ.dat b/static/data/fluo/formaldehyde_CC3(Full)_d-aug-cc-pVQZ.dat index a46b5961..8671c791 100644 --- a/static/data/fluo/formaldehyde_CC3(Full)_d-aug-cc-pVQZ.dat +++ b/static/data/fluo/formaldehyde_CC3(Full)_d-aug-cc-pVQZ.dat @@ -3,7 +3,7 @@ # code : Dalton # method : CC3(Full),d-aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/fluo/formaldehyde_CC3_6-31+G(d).dat b/static/data/fluo/formaldehyde_CC3_6-31+G(d).dat index f2174022..28e90b4d 100644 --- a/static/data/fluo/formaldehyde_CC3_6-31+G(d).dat +++ b/static/data/fluo/formaldehyde_CC3_6-31+G(d).dat @@ -3,7 +3,7 @@ # code : # method : CC3,6-31+G(d) # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/fluo/formaldehyde_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/fluo/formaldehyde_CCSDR(3)_aug-cc-pVTZ.dat index 6e3cc829..adcf05b7 100644 --- a/static/data/fluo/formaldehyde_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/fluo/formaldehyde_CCSDR(3)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : MRCC # method : CCSDR(3),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/fluo/formaldehyde_CCSDT-3_aug-cc-pVTZ.dat b/static/data/fluo/formaldehyde_CCSDT-3_aug-cc-pVTZ.dat index b8ea7246..ab723b64 100644 --- a/static/data/fluo/formaldehyde_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/fluo/formaldehyde_CCSDT-3_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : MRCC # method : CCSDT-3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/fluo/formaldehyde_CCSDTQ_6-31+G(d).dat b/static/data/fluo/formaldehyde_CCSDTQ_6-31+G(d).dat index dad75742..8786a801 100644 --- a/static/data/fluo/formaldehyde_CCSDTQ_6-31+G(d).dat +++ b/static/data/fluo/formaldehyde_CCSDTQ_6-31+G(d).dat @@ -3,7 +3,7 @@ # code : # method : CCSDTQ,6-31+G(d) # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/fluo/formaldehyde_CCSDTQ_aug-cc-pVTZ.dat b/static/data/fluo/formaldehyde_CCSDTQ_aug-cc-pVTZ.dat index 889f9ae2..1b711b69 100644 --- a/static/data/fluo/formaldehyde_CCSDTQ_aug-cc-pVTZ.dat +++ b/static/data/fluo/formaldehyde_CCSDTQ_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : MRCC # method : CCSDTQ,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/fluo/formaldehyde_CCSDT_6-31+G(d).dat b/static/data/fluo/formaldehyde_CCSDT_6-31+G(d).dat index 7761b887..f19b16ce 100644 --- a/static/data/fluo/formaldehyde_CCSDT_6-31+G(d).dat +++ b/static/data/fluo/formaldehyde_CCSDT_6-31+G(d).dat @@ -3,7 +3,7 @@ # code : # method : CCSDT,6-31+G(d) # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/fluo/formaldehyde_CCSD_aug-cc-pVTZ.dat b/static/data/fluo/formaldehyde_CCSD_aug-cc-pVTZ.dat index e769fcab..e9f66e55 100644 --- a/static/data/fluo/formaldehyde_CCSD_aug-cc-pVTZ.dat +++ b/static/data/fluo/formaldehyde_CCSD_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : MRCC # method : CCSD,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/fluo/formaldehyde_CIS(D)_aug-cc-pVTZ.dat b/static/data/fluo/formaldehyde_CIS(D)_aug-cc-pVTZ.dat index 0f2fbeb4..16bd3805 100644 --- a/static/data/fluo/formaldehyde_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/fluo/formaldehyde_CIS(D)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : MRCC # method : CIS(D),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/fluo/formaldehyde_CIS(D∞)_aug-cc-pVTZ.dat b/static/data/fluo/formaldehyde_CIS(D∞)_aug-cc-pVTZ.dat index ccfbb284..c3d43db1 100644 --- a/static/data/fluo/formaldehyde_CIS(D∞)_aug-cc-pVTZ.dat +++ b/static/data/fluo/formaldehyde_CIS(D∞)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CIS(D∞),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/fluo/formaldehyde_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/fluo/formaldehyde_STEOM-CCSD_aug-cc-pVTZ.dat index e99b1672..803fd65f 100644 --- a/static/data/fluo/formaldehyde_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/fluo/formaldehyde_STEOM-CCSD_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : MRCC # method : STEOM-CCSD,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/fluo/ketene_ADC(2)_aug-cc-pVTZ.dat b/static/data/fluo/ketene_ADC(2)_aug-cc-pVTZ.dat index c68ab341..7432089e 100644 --- a/static/data/fluo/ketene_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/fluo/ketene_ADC(2)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : MRCC # method : ADC(2),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/fluo/ketene_ADC(3)_aug-cc-pVTZ.dat b/static/data/fluo/ketene_ADC(3)_aug-cc-pVTZ.dat index f54ff389..3d0d8ad1 100644 --- a/static/data/fluo/ketene_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/fluo/ketene_ADC(3)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : MRCC # method : ADC(3),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/fluo/ketene_CC2_aug-cc-pVTZ.dat b/static/data/fluo/ketene_CC2_aug-cc-pVTZ.dat index c0013164..bd989fe3 100644 --- a/static/data/fluo/ketene_CC2_aug-cc-pVTZ.dat +++ b/static/data/fluo/ketene_CC2_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : MRCC # method : CC2,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/fluo/ketene_CC3(FC)_aug-cc-pVDZ.dat b/static/data/fluo/ketene_CC3(FC)_aug-cc-pVDZ.dat index 8d716e2d..c50ea8bb 100644 --- a/static/data/fluo/ketene_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/fluo/ketene_CC3(FC)_aug-cc-pVDZ.dat @@ -3,7 +3,7 @@ # code : Dalton # method : CC3(FC),aug-cc-pVDZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/fluo/ketene_CC3(FC)_aug-cc-pVQZ.dat b/static/data/fluo/ketene_CC3(FC)_aug-cc-pVQZ.dat index f65c2bd9..144df6c5 100644 --- a/static/data/fluo/ketene_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/fluo/ketene_CC3(FC)_aug-cc-pVQZ.dat @@ -3,7 +3,7 @@ # code : Dalton # method : CC3(FC),aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/fluo/ketene_CC3(FC)_aug-cc-pVTZ.dat b/static/data/fluo/ketene_CC3(FC)_aug-cc-pVTZ.dat index 9d620257..c6590a32 100644 --- a/static/data/fluo/ketene_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/fluo/ketene_CC3(FC)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : Dalton # method : CC3(FC),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/fluo/ketene_CC3(Full)_aug-cc-pVQZ.dat b/static/data/fluo/ketene_CC3(Full)_aug-cc-pVQZ.dat index 2d918723..05512944 100644 --- a/static/data/fluo/ketene_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/fluo/ketene_CC3(Full)_aug-cc-pVQZ.dat @@ -3,7 +3,7 @@ # code : Dalton # method : CC3(Full),aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/fluo/ketene_CC3(Full)_d-aug-cc-pVQZ.dat b/static/data/fluo/ketene_CC3(Full)_d-aug-cc-pVQZ.dat index c6d65349..c08c5e02 100644 --- a/static/data/fluo/ketene_CC3(Full)_d-aug-cc-pVQZ.dat +++ b/static/data/fluo/ketene_CC3(Full)_d-aug-cc-pVQZ.dat @@ -3,7 +3,7 @@ # code : Dalton # method : CC3(Full),d-aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/fluo/ketene_CC3_6-31+G(d).dat b/static/data/fluo/ketene_CC3_6-31+G(d).dat index dfbc1b6e..bf139c9e 100644 --- a/static/data/fluo/ketene_CC3_6-31+G(d).dat +++ b/static/data/fluo/ketene_CC3_6-31+G(d).dat @@ -3,7 +3,7 @@ # code : # method : CC3,6-31+G(d) # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/fluo/ketene_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/fluo/ketene_CCSDR(3)_aug-cc-pVTZ.dat index a725fba8..88b26cf5 100644 --- a/static/data/fluo/ketene_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/fluo/ketene_CCSDR(3)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : MRCC # method : CCSDR(3),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/fluo/ketene_CCSDT-3_aug-cc-pVTZ.dat b/static/data/fluo/ketene_CCSDT-3_aug-cc-pVTZ.dat index 33854d8c..65cc93d1 100644 --- a/static/data/fluo/ketene_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/fluo/ketene_CCSDT-3_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : MRCC # method : CCSDT-3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/fluo/ketene_CCSDT_6-31+G(d).dat b/static/data/fluo/ketene_CCSDT_6-31+G(d).dat index f35a5a00..955365fa 100644 --- a/static/data/fluo/ketene_CCSDT_6-31+G(d).dat +++ b/static/data/fluo/ketene_CCSDT_6-31+G(d).dat @@ -3,7 +3,7 @@ # code : # method : CCSDT,6-31+G(d) # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/fluo/ketene_CCSD_aug-cc-pVTZ.dat b/static/data/fluo/ketene_CCSD_aug-cc-pVTZ.dat index 85e5bc97..c51b5864 100644 --- a/static/data/fluo/ketene_CCSD_aug-cc-pVTZ.dat +++ b/static/data/fluo/ketene_CCSD_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : MRCC # method : CCSD,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/fluo/ketene_CIS(D)_aug-cc-pVTZ.dat b/static/data/fluo/ketene_CIS(D)_aug-cc-pVTZ.dat index 2aec6783..2479e7ca 100644 --- a/static/data/fluo/ketene_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/fluo/ketene_CIS(D)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : MRCC # method : CIS(D),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/fluo/ketene_CIS(D∞)_aug-cc-pVTZ.dat b/static/data/fluo/ketene_CIS(D∞)_aug-cc-pVTZ.dat index 457d3e2d..3ca80e3d 100644 --- a/static/data/fluo/ketene_CIS(D∞)_aug-cc-pVTZ.dat +++ b/static/data/fluo/ketene_CIS(D∞)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CIS(D∞),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/fluo/ketene_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/fluo/ketene_STEOM-CCSD_aug-cc-pVTZ.dat index 457cc79f..f823a498 100644 --- a/static/data/fluo/ketene_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/fluo/ketene_STEOM-CCSD_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : MRCC # method : STEOM-CCSD,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/fluo/nitrosomethane_ADC(2)_aug-cc-pVTZ.dat b/static/data/fluo/nitrosomethane_ADC(2)_aug-cc-pVTZ.dat index aa77fa93..011b8a2a 100644 --- a/static/data/fluo/nitrosomethane_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/fluo/nitrosomethane_ADC(2)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : MRCC # method : ADC(2),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/fluo/nitrosomethane_ADC(3)_aug-cc-pVTZ.dat b/static/data/fluo/nitrosomethane_ADC(3)_aug-cc-pVTZ.dat index a8b03b50..d645041a 100644 --- a/static/data/fluo/nitrosomethane_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/fluo/nitrosomethane_ADC(3)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : MRCC # method : ADC(3),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/fluo/nitrosomethane_CC2_aug-cc-pVTZ.dat b/static/data/fluo/nitrosomethane_CC2_aug-cc-pVTZ.dat index f65a1956..7e345540 100644 --- a/static/data/fluo/nitrosomethane_CC2_aug-cc-pVTZ.dat +++ b/static/data/fluo/nitrosomethane_CC2_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : MRCC # method : CC2,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/fluo/nitrosomethane_CC3(FC)_aug-cc-pVDZ.dat b/static/data/fluo/nitrosomethane_CC3(FC)_aug-cc-pVDZ.dat index 9019d9f6..6489a247 100644 --- a/static/data/fluo/nitrosomethane_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/fluo/nitrosomethane_CC3(FC)_aug-cc-pVDZ.dat @@ -3,7 +3,7 @@ # code : Dalton # method : CC3(FC),aug-cc-pVDZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/fluo/nitrosomethane_CC3(FC)_aug-cc-pVQZ.dat b/static/data/fluo/nitrosomethane_CC3(FC)_aug-cc-pVQZ.dat index e0ee91f1..3a391a32 100644 --- a/static/data/fluo/nitrosomethane_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/fluo/nitrosomethane_CC3(FC)_aug-cc-pVQZ.dat @@ -3,7 +3,7 @@ # code : Dalton # method : CC3(FC),aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/fluo/nitrosomethane_CC3(FC)_aug-cc-pVTZ.dat b/static/data/fluo/nitrosomethane_CC3(FC)_aug-cc-pVTZ.dat index bb30a3f2..cbb50094 100644 --- a/static/data/fluo/nitrosomethane_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/fluo/nitrosomethane_CC3(FC)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : Dalton # method : CC3(FC),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/fluo/nitrosomethane_CC3(Full)_aug-cc-pVQZ.dat b/static/data/fluo/nitrosomethane_CC3(Full)_aug-cc-pVQZ.dat index ade98b5f..430b9a29 100644 --- a/static/data/fluo/nitrosomethane_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/fluo/nitrosomethane_CC3(Full)_aug-cc-pVQZ.dat @@ -3,7 +3,7 @@ # code : Dalton # method : CC3(Full),aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/fluo/nitrosomethane_CC3_6-31+G(d).dat b/static/data/fluo/nitrosomethane_CC3_6-31+G(d).dat index 57ead7cf..aadaf553 100644 --- a/static/data/fluo/nitrosomethane_CC3_6-31+G(d).dat +++ b/static/data/fluo/nitrosomethane_CC3_6-31+G(d).dat @@ -3,7 +3,7 @@ # code : # method : CC3,6-31+G(d) # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/fluo/nitrosomethane_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/fluo/nitrosomethane_CCSDR(3)_aug-cc-pVTZ.dat index 7f18bc0b..05431237 100644 --- a/static/data/fluo/nitrosomethane_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/fluo/nitrosomethane_CCSDR(3)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : MRCC # method : CCSDR(3),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/fluo/nitrosomethane_CCSDT-3_aug-cc-pVTZ.dat b/static/data/fluo/nitrosomethane_CCSDT-3_aug-cc-pVTZ.dat index 054ceb1c..95b9007a 100644 --- a/static/data/fluo/nitrosomethane_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/fluo/nitrosomethane_CCSDT-3_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : MRCC # method : CCSDT-3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/fluo/nitrosomethane_CCSDT_6-31+G(d).dat b/static/data/fluo/nitrosomethane_CCSDT_6-31+G(d).dat index e7d5b87e..c150545c 100644 --- a/static/data/fluo/nitrosomethane_CCSDT_6-31+G(d).dat +++ b/static/data/fluo/nitrosomethane_CCSDT_6-31+G(d).dat @@ -3,7 +3,7 @@ # code : # method : CCSDT,6-31+G(d) # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/fluo/nitrosomethane_CCSD_aug-cc-pVTZ.dat b/static/data/fluo/nitrosomethane_CCSD_aug-cc-pVTZ.dat index 0d1f4eaa..855fab42 100644 --- a/static/data/fluo/nitrosomethane_CCSD_aug-cc-pVTZ.dat +++ b/static/data/fluo/nitrosomethane_CCSD_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : MRCC # method : CCSD,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/fluo/nitrosomethane_CIS(D)_aug-cc-pVTZ.dat b/static/data/fluo/nitrosomethane_CIS(D)_aug-cc-pVTZ.dat index 7a1b3b2c..6d153275 100644 --- a/static/data/fluo/nitrosomethane_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/fluo/nitrosomethane_CIS(D)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : MRCC # method : CIS(D),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/fluo/nitrosomethane_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/fluo/nitrosomethane_STEOM-CCSD_aug-cc-pVTZ.dat index a5ab6026..ce2b158a 100644 --- a/static/data/fluo/nitrosomethane_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/fluo/nitrosomethane_STEOM-CCSD_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : MRCC # method : STEOM-CCSD,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/fluo/thioformaldehyde_ADC(2)_aug-cc-pVTZ.dat b/static/data/fluo/thioformaldehyde_ADC(2)_aug-cc-pVTZ.dat index b7e45b14..dad4f52a 100644 --- a/static/data/fluo/thioformaldehyde_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/fluo/thioformaldehyde_ADC(2)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : MRCC # method : ADC(2),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/fluo/thioformaldehyde_ADC(3)_aug-cc-pVTZ.dat b/static/data/fluo/thioformaldehyde_ADC(3)_aug-cc-pVTZ.dat index edcb0018..cd63dfd1 100644 --- a/static/data/fluo/thioformaldehyde_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/fluo/thioformaldehyde_ADC(3)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : MRCC # method : ADC(3),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/fluo/thioformaldehyde_CC2_aug-cc-pVTZ.dat b/static/data/fluo/thioformaldehyde_CC2_aug-cc-pVTZ.dat index b9d216ca..1ad84b9b 100644 --- a/static/data/fluo/thioformaldehyde_CC2_aug-cc-pVTZ.dat +++ b/static/data/fluo/thioformaldehyde_CC2_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : MRCC # method : CC2,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/fluo/thioformaldehyde_CC3(FC)_aug-cc-pVDZ.dat b/static/data/fluo/thioformaldehyde_CC3(FC)_aug-cc-pVDZ.dat index eb7d39b7..1b99f434 100644 --- a/static/data/fluo/thioformaldehyde_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/fluo/thioformaldehyde_CC3(FC)_aug-cc-pVDZ.dat @@ -3,7 +3,7 @@ # code : Dalton # method : CC3(FC),aug-cc-pVDZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/fluo/thioformaldehyde_CC3(FC)_aug-cc-pVQZ.dat b/static/data/fluo/thioformaldehyde_CC3(FC)_aug-cc-pVQZ.dat index 894500d8..0addcc9b 100644 --- a/static/data/fluo/thioformaldehyde_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/fluo/thioformaldehyde_CC3(FC)_aug-cc-pVQZ.dat @@ -3,7 +3,7 @@ # code : Dalton # method : CC3(FC),aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/fluo/thioformaldehyde_CC3(FC)_aug-cc-pVTZ.dat b/static/data/fluo/thioformaldehyde_CC3(FC)_aug-cc-pVTZ.dat index 2a327c08..2a3bf408 100644 --- a/static/data/fluo/thioformaldehyde_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/fluo/thioformaldehyde_CC3(FC)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : Dalton # method : CC3(FC),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/fluo/thioformaldehyde_CC3(FC)_d-aug-cc-pVQZ.dat b/static/data/fluo/thioformaldehyde_CC3(FC)_d-aug-cc-pVQZ.dat index b33b5908..38b3bad2 100644 --- a/static/data/fluo/thioformaldehyde_CC3(FC)_d-aug-cc-pVQZ.dat +++ b/static/data/fluo/thioformaldehyde_CC3(FC)_d-aug-cc-pVQZ.dat @@ -3,7 +3,7 @@ # code : Dalton # method : CC3(FC),d-aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/fluo/thioformaldehyde_CC3(Full)_aug-cc-pV5Z.dat b/static/data/fluo/thioformaldehyde_CC3(Full)_aug-cc-pV5Z.dat index f5d32ee8..3b7e1f5e 100644 --- a/static/data/fluo/thioformaldehyde_CC3(Full)_aug-cc-pV5Z.dat +++ b/static/data/fluo/thioformaldehyde_CC3(Full)_aug-cc-pV5Z.dat @@ -3,7 +3,7 @@ # code : Dalton # method : CC3(Full),aug-cc-pV5Z # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/fluo/thioformaldehyde_CC3(Full)_aug-cc-pVQZ.dat b/static/data/fluo/thioformaldehyde_CC3(Full)_aug-cc-pVQZ.dat index a35306c8..4332d98b 100644 --- a/static/data/fluo/thioformaldehyde_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/fluo/thioformaldehyde_CC3(Full)_aug-cc-pVQZ.dat @@ -3,7 +3,7 @@ # code : Dalton # method : CC3(Full),aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/fluo/thioformaldehyde_CC3(Full)_d-aug-cc-pVQZ.dat b/static/data/fluo/thioformaldehyde_CC3(Full)_d-aug-cc-pVQZ.dat index 2c66a507..0acf7304 100644 --- a/static/data/fluo/thioformaldehyde_CC3(Full)_d-aug-cc-pVQZ.dat +++ b/static/data/fluo/thioformaldehyde_CC3(Full)_d-aug-cc-pVQZ.dat @@ -3,7 +3,7 @@ # code : Dalton # method : CC3(Full),d-aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/fluo/thioformaldehyde_CC3_6-31+G(d).dat b/static/data/fluo/thioformaldehyde_CC3_6-31+G(d).dat index dba51d0b..a3f23bf5 100644 --- a/static/data/fluo/thioformaldehyde_CC3_6-31+G(d).dat +++ b/static/data/fluo/thioformaldehyde_CC3_6-31+G(d).dat @@ -3,7 +3,7 @@ # code : # method : CC3,6-31+G(d) # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/fluo/thioformaldehyde_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/fluo/thioformaldehyde_CCSDR(3)_aug-cc-pVTZ.dat index 989e447b..e784e65e 100644 --- a/static/data/fluo/thioformaldehyde_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/fluo/thioformaldehyde_CCSDR(3)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : MRCC # method : CCSDR(3),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/fluo/thioformaldehyde_CCSDT-3_aug-cc-pVTZ.dat b/static/data/fluo/thioformaldehyde_CCSDT-3_aug-cc-pVTZ.dat index 10e1cc30..b1a22e01 100644 --- a/static/data/fluo/thioformaldehyde_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/fluo/thioformaldehyde_CCSDT-3_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : MRCC # method : CCSDT-3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/fluo/thioformaldehyde_CCSDTQ_6-31+G(d).dat b/static/data/fluo/thioformaldehyde_CCSDTQ_6-31+G(d).dat index 4c361247..11753952 100644 --- a/static/data/fluo/thioformaldehyde_CCSDTQ_6-31+G(d).dat +++ b/static/data/fluo/thioformaldehyde_CCSDTQ_6-31+G(d).dat @@ -3,7 +3,7 @@ # code : # method : CCSDTQ,6-31+G(d) # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/fluo/thioformaldehyde_CCSDTQ_aug-cc-pVTZ.dat b/static/data/fluo/thioformaldehyde_CCSDTQ_aug-cc-pVTZ.dat index d407139a..c6ff15b3 100644 --- a/static/data/fluo/thioformaldehyde_CCSDTQ_aug-cc-pVTZ.dat +++ b/static/data/fluo/thioformaldehyde_CCSDTQ_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : MRCC # method : CCSDTQ,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/fluo/thioformaldehyde_CCSDT_6-31+G(d).dat b/static/data/fluo/thioformaldehyde_CCSDT_6-31+G(d).dat index 00652ce1..a8a04ee0 100644 --- a/static/data/fluo/thioformaldehyde_CCSDT_6-31+G(d).dat +++ b/static/data/fluo/thioformaldehyde_CCSDT_6-31+G(d).dat @@ -3,7 +3,7 @@ # code : # method : CCSDT,6-31+G(d) # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/fluo/thioformaldehyde_CCSD_aug-cc-pVTZ.dat b/static/data/fluo/thioformaldehyde_CCSD_aug-cc-pVTZ.dat index 9c663753..0513a931 100644 --- a/static/data/fluo/thioformaldehyde_CCSD_aug-cc-pVTZ.dat +++ b/static/data/fluo/thioformaldehyde_CCSD_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : MRCC # method : CCSD,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/fluo/thioformaldehyde_CIS(D)_aug-cc-pVTZ.dat b/static/data/fluo/thioformaldehyde_CIS(D)_aug-cc-pVTZ.dat index f1ee3307..ee179d92 100644 --- a/static/data/fluo/thioformaldehyde_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/fluo/thioformaldehyde_CIS(D)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : MRCC # method : CIS(D),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/fluo/thioformaldehyde_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/fluo/thioformaldehyde_STEOM-CCSD_aug-cc-pVTZ.dat index afdbd1e6..db1bef51 100644 --- a/static/data/fluo/thioformaldehyde_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/fluo/thioformaldehyde_STEOM-CCSD_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : MRCC # method : STEOM-CCSD,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/js/data.js b/static/js/data.js index f3dc30d7..6fe08fe6 100644 --- a/static/js/data.js +++ b/static/js/data.js @@ -116,18 +116,11 @@ class state { }; } class DOI { - constructor(doistring, IsSupporting = false) { + constructor(doistring) { this.string = doistring - this.IsSupporting = IsSupporting }; static fromString(str) { - const vals = str.split(",") - if (vals.length == 1) { - return new DOI(vals[0].toString()) - } - else { - return new DOI(vals[0].toString(), (true ? vals[1] === true.toString() : false)) - } + return new DOI(str) } toString() { var str = this.string; From 0b09a9871339e1b86f9233befd5ac51de782fc83 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Micka=C3=ABl=20V=C3=A9ril?= Date: Fri, 4 Sep 2020 14:59:39 +0200 Subject: [PATCH 09/11] Remove DOI class --- content/dataset.html | 26 +++++++++++++------------- content/publications.html | 2 +- static/js/data.js | 22 ++-------------------- 3 files changed, 16 insertions(+), 34 deletions(-) diff --git a/content/dataset.html b/content/dataset.html index 24a0c1ea..0f8cd4e3 100644 --- a/content/dataset.html +++ b/content/dataset.html @@ -99,12 +99,12 @@ draft: false var data = await loadAllData() window.defaultDats = [] for (const sub of Object.values(data)) { - for (const doi of uniq(sub.map(d => (d.DOI == null ? "" : d.DOI.string)))) { - const subdoi = sub.filter(d => (d.DOI == null ? "" : d.DOI.string) === doi) + for (const doi of new Set(sub.map(d => d.DOI))) { + const subdoi = sub.filter(d => (d.DOI == null ? "" : d.DOI) === doi) for (mol of uniq(subdoi.map(d => d.molecule))) { const submol = subdoi.filter(d => d.molecule === mol) const source = submol.find((d) => { - if ((d.DOI == null ? "" : d.DOI.string) === "10.1021/acs.jctc.8b01205") { + if ((d.DOI == null ? "" : d.DOI) === "10.1021/acs.jctc.8b01205") { return d.method.name === "CASPT2" && d.method.basis === "aug-cc-pVDZ" } else { return d.method.isTBE @@ -120,7 +120,7 @@ draft: false window.defaultDats = window.defaultDats.concat(sub) } - await doiCache.addRange(Array.from(new Set(window.defaultDats.filter(d => d.DOI !== null).map(d => d.DOI.string)))) + await doiCache.addRange(Array.from(new Set(window.defaultDats.filter(d => d.DOI !== null).map(d => d.DOI)))) window.defaultDats = window.defaultDats.sort((datfa, datfb) => { const DOIa = datfa.DOI const DOIb = datfb.DOI @@ -134,8 +134,8 @@ draft: false return -1 } else { - const puba = doiCache.get(DOIa.string).format('data', { format: 'object' })[0] - const pubb = doiCache.get(DOIb.string).format('data', { format: 'object' })[0] + const puba = doiCache.get(DOIa).format('data', { format: 'object' })[0] + const pubb = doiCache.get(DOIb).format('data', { format: 'object' })[0] return pubUtils.getIssuedDate(puba) - pubUtils.getIssuedDate(pubb) } }) @@ -290,7 +290,7 @@ draft: false case "basis": return data.method.basis case "DOI": - return data.DOI === null ? "" : data.DOI.string + return data.DOI === null ? "" : data.DOI default: return data[name] break; @@ -306,7 +306,7 @@ draft: false var sdatdic = new Map() for (const d of window.filtData) { const key = JSON.stringify(d.method) - const doi = (d.DOI == null ? "" : d.DOI.string) + const doi = (d.DOI == null ? "" : d.DOI) const SetName = publis.findSetNameFromDOI(doi,true) if (!(sdatdic.has(key))) { sdatdic.set(key, new Map()) @@ -423,7 +423,7 @@ draft: false }) }) window.T1ref = new Map() - var dois = new Set(window.filtData.map((d) => d.DOI === null ? "" : d.DOI.string)) + var dois = new Set(window.filtData.map((d) => d.DOI === null ? "" : d.DOI)) var mols = new Set(window.filtData.map((d) => d.molecule)) await window.doiCache.addRange(dois) for (const doi of dois) { @@ -431,7 +431,7 @@ draft: false window.T1ref.set(setName, new Map()) for (const mol of mols) { window.T1ref.get(setName).set(mol, new Map()) - var TBESortdat = window.dats.filter(d => (d.DOI === null ? "" : d.DOI.string) === doi && d.molecule === mol).sort((d1, d2) => { + var TBESortdat = window.dats.filter(d => (d.DOI === null ? "" : d.DOI) === doi && d.molecule === mol).sort((d1, d2) => { if (d1.method.isTBE && !d2.method.isTBE) { return -1 } else if (!d1.method.isTBE && d2.method.isTBE) { @@ -455,7 +455,7 @@ draft: false } } $(sel_ref).empty() - for (const el of uniq(window.filtData.map(d => [d.method, (d.DOI === null ? null : d.DOI.string)]))) { + for (const el of uniq(window.filtData.map(d => [d.method, (d.DOI === null ? null : d.DOI)]))) { op = $("