mirror of
https://github.com/LCPQ/QUESTDB_website.git
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Merge branch 'master' into ADC
This commit is contained in:
commit
8a85918f96
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config.toml
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config.toml
@ -8,7 +8,7 @@ theme = "beautifulhugo"
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# homeTitle = ""
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# homeTitle = ""
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subtitle = "QUantum Excited STates database"
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subtitle = "QUantum Excited STates database"
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[[Params.bigimg]]
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[[Params.bigimg]]
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src = "data/publis/10/1021/acs/jctc/8b00406/picture.jpeg"
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src = "img/QUEST-home.png"
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desc = "A mountaineering strategy to excited states"
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desc = "A mountaineering strategy to excited states"
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[markup]
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[markup]
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[markup.goldmark]
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[markup.goldmark]
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@ -37,30 +37,35 @@ theme = "beautifulhugo"
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url = ""
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url = ""
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weight = 1
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weight = 1
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[[menu.main]]
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name = "Subsets"
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url = "subsets"
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weight = 2
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[[menu.main]]
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[[menu.main]]
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name = "Dataset"
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name = "Dataset"
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url = "dataset"
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url = "dataset"
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weight = 2
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weight = 3
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[[menu.main]]
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[[menu.main]]
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name = "Publications"
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name = "Publications"
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url = "publications"
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url = "publications"
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weight = 3
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weight = 4
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[[menu.main]]
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[[menu.main]]
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name = "About"
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name = "About"
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||||||
url = "about"
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url = "about"
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||||||
weight = 4
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weight = 5
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||||||
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[[menu.main]]
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[[menu.main]]
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||||||
name = "Funding"
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name = "Funding"
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||||||
url = "funding"
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url = "funding"
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weight = 5
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weight = 6
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[[menu.main]]
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[[menu.main]]
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identifier = "external"
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identifier = "external"
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name = "External links"
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name = "External links"
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||||||
weight = 6
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weight = 7
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||||||
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[[menu.main]]
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[[menu.main]]
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parent="external"
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parent="external"
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@ -7,6 +7,7 @@ draft: false
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## The QUEST database of excitation energies
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## The QUEST database of excitation energies
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The purpose of the [QUEST](about) project is to provide reference (i.e. highly accurate) vertical excitation energies for small- and medium-sized molecules in order to compare the precision of computational quantum chemistry methods thanks to reliable and fair statistical analyses.
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The purpose of the [QUEST](about) project is to provide reference (i.e. highly accurate) vertical excitation energies for small- and medium-sized molecules in order to compare the precision of computational quantum chemistry methods thanks to reliable and fair statistical analyses.
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One of the key aspect of the QUEST dataset is that it does not rely on any experimental values, avoiding potential biases inherently linked to experiments and facilitating in the process theoretical cross comparisons.
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One of the key aspect of the QUEST dataset is that it does not rely on any experimental values, avoiding potential biases inherently linked to experiments and facilitating in the process theoretical cross comparisons.
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The QUEST dataset of vertical excitations is composed by 5 subsets which are described in the [SUBSETS section](subsets).
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This website is an integral part of this project and makes it possible to dynamically compare the accuracy of a given method with respect to various variables such as the molecule size or its family, the nature of the excited states, the size of the basis set, and many others. See the [DATASET section](dataset).
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This website is an integral part of this project and makes it possible to dynamically compare the accuracy of a given method with respect to various variables such as the molecule size or its family, the nature of the excited states, the size of the basis set, and many others. See the [DATASET section](dataset).
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@ -14,7 +15,7 @@ The corresponding literature references associated with the QUEST dataset can be
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The statistics are represented as data table and graphs (using the [Plotly JavaScript Open Source Graphing Library](https://plotly.com/javascript)).
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The statistics are represented as data table and graphs (using the [Plotly JavaScript Open Source Graphing Library](https://plotly.com/javascript)).
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## Example of charts
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## Example of statistical analysis charts
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{{< figure src="/img/samplelot.png" title="Statistical results for QUEST#1 for single excitations computed with the aug‑cc‑pVTZ basis" >}}
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{{< figure src="/img/samplelot.png" title="Statistical results for QUEST#1 for single excitations computed with the aug‑cc‑pVTZ basis" >}}
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@ -21,24 +21,23 @@ draft: false
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<script>
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<script>
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window.onload = async function () {
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window.onload = async function () {
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processingIndicator.isActive = true
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processingIndicator.isActive = true
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var div = document.getElementById("publis_div")
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const setsSec = $('#publis_sets')
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const Cite = require("citation-js")
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const Cite = require("citation-js")
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const sarticles = uniq(Object.values(await loadAllData()).flat().filter(d => d.article !== null).map(d => d.article))
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const spubliscite = await Cite.async(sarticles)
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const uospublis = spubliscite.format('data', { format: 'object' })
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const spublis = uospublis.sort((puba, pubb) => pubUtils.getIssuedDate(puba) - pubUtils.getIssuedDate(pubb))
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var myDB = await publiDB.loadAsync()
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var myDB = await publiDB.loadAsync()
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for (const publi of spublis) {
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const sets = myDB.sets
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var art = await createPubliUI(publi, true, true)
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for (const [setName,publis] of sets) {
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var setName = myDB.findSetNameFromArticle(publi.DOI, true)
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const publiscite = await Cite.async(publis)
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setsSec = $('#publis_sets')
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const uopublis = publiscite.format('data', { format: 'object' })
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var mySetSec = setsSec.find(`section.publiSet[data-setName="${setName}"]`)
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if (uopublis.length !== 0) {
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if (mySetSec.length === 0) {
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const mySetSec = $('<section>').addClass('publiSet').attr("data-setName", setName).appendTo(setsSec)
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mySetSec = $('<section>').addClass('publiSet').attr("data-setName", setName).appendTo(setsSec)
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$("<h1>").text(setName).appendTo(mySetSec)
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$("<h1>").text(setName).appendTo(mySetSec)
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}
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const spublis = uopublis.sort((puba, pubb) => pubUtils.getIssuedDate(puba) - pubUtils.getIssuedDate(pubb))
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for (const publi of spublis) {
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const art = await createPubliUI(publi, true, true)
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$(art).appendTo(mySetSec)
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$(art).appendTo(mySetSec)
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}
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}
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}
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}
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const odois = myDB.others
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const odois = myDB.others
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const opubliscite = await Cite.async(odois)
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const opubliscite = await Cite.async(odois)
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const uoopublis = opubliscite.format('data', { format: 'object' })
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const uoopublis = opubliscite.format('data', { format: 'object' })
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48
content/subsets.md
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48
content/subsets.md
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@ -0,0 +1,48 @@
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---
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title: "Subsets"
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date: 2020-09-10 15:00
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draft: false
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---
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||||||
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The QUEST database provides theoretical best estimates (TBEs) for more than 470 highly-accurate excitation energies of various natures (valence, Rydberg, {{< tex "n \rightarrow \pi^\star" >}}, {{< tex "\pi \rightarrow \pi^\star" >}}, singlet, doublet, triplet, and double excitations) for molecules ranging from diatomics to molecules as large as naphthalene.
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The molecules included in the QUEST dataset have been systematically optimized at the CC3/aug-cc-pVTZ level of theory, except for a very few cases.
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The QUEST dataset of vertical excitations is composed by 5 subsets:
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{{< figure src="/img/subsets.png" title="Composition of each of the five subsets making up the present QUEST dataset of highly-accurate vertical excitation energies" >}}
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{{< figure src="/img/molecules.png" title="Molecules each of the five subsets making up the present QUEST dataset of highly-accurate vertical excitation energies: QUEST#1 (red), QUEST#2 (magenta and/or underlined), QUEST#3 (black), QUEST#4 (green), and QUEST#5 (blue)." >}}
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### [QUEST#1](https://doi.org/10.1021/acs.jctc.8b00406)
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The QUEST#1 benchmark set consists of 110 vertical excitation energies (as well as oscillator strengths) from 18 molecules with sizes ranging from one to three non-hydrogen atoms (water, hydrogen sulfide, ammonia, hydrogen chloride, dinitrogen, carbon monoxide, acetylene, ethylene, formaldehyde, methanimine, thioformaldehyde, acetaldehyde, cyclopropene, diazomethane, formamide, ketene, nitrosomethane, and the smallest
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streptocyanine). For this set, we provided two sets of TBEs: i) one obtained within the frozen-core approximation and the aug-cc-pVTZ basis set, and ii) another one including further corrections for basis set incompleteness and "all electron" effects.
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For the former set, we systematically selected FCI/aug-cc-pVTZ values to define our TBEs except in very few cases.
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For the latter set, both the "all electron" correlation and the basis set corrections were systematically obtained at the CC3 level of theory and with the d-aug-cc-pV5Z basis for the nine smallest molecules, and slightly more compact basis sets for the larger compounds.
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### [QUEST#2](https://doi.org/10.1021/acs.jctc.8b01205)
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The QUEST#2 benchmark set reports reference energies for double excitations.
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This set gathers 20 vertical transitions from 14 small- and medium-size molecules (acrolein, benzene, beryllium atom, butadiene, carbon dimer and trimer, ethylene, formaldehyde, glyoxal, hexatriene, nitrosomethane, nitroxyl, pyrazine, and tetrazine).
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The TBEs of the QUEST#2 set are obtained with SCI and/or multiconfigurational [CASSCF, CASPT2, (X)MS-CASPT2, and NEVPT2] calculations depending on the size of the molecules and the level of theory that we could afford.
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An important addition to this second study was the inclusion of various flavors of multiconfigurational methods (CASSCF, CASPT2, and NEVPT2) in addition to high-order CC methods including, at least, perturbative triples (CC3, CCSDT, CCSDTQ, etc).
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### [QUEST#3](https://doi.org/10.1021/acs.jctc.9b01216)
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The QUEST#3 benchmark set is, by far, our largest set, and consists of highly accurate vertical transition energies and oscillator strengths obtained for 27 molecules encompassing 4, 5, and 6 non-hydrogen atoms (acetone, acrolein, benzene, butadiene, cyanoacetylene, cyanoformaldehyde, cyanogen, cyclopentadiene, cyclopropenone, cyclopropenethione, diacetylene, furan, glyoxal, imidazole, isobutene, methylenecyclopropene, propynal, pyrazine, pyridazine, pyridine, pyrimidine, pyrrole, tetrazine, thioacetone, thiophene, thiopropynal, and triazine) for a total of 238 vertical transition energies and 90 oscillator strengths with a reasonably good balance between singlet, triplet, valence, and Rydberg excited states.
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For these 238 transitions, we have estimated that 224 are chemically accurate for the considered geometry.
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To define the TBEs of the QUEST#3 set, we employed CC methods up to the highest technically possible order (CC3, CCSDT, and CCSDTQ), and, when affordable SCI calculations with very large reference spaces (up to hundred million determinants in certain cases), as well as the most reliable multiconfigurational method, NEVPT2, for double excitations.
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Most of our TBEs are based on CCSDTQ (4 non-hydrogen atoms) or CCSDT (5 and 6 non-hydrogen atoms) excitation energies.
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For all the transitions of the QUEST#3 set, we reported at least CCSDT/aug-cc-pVTZ (sometimes with basis set extrapolation) and CC3/aug-cc-pVQZ transition energies as well as CC3/aug-cc-pVTZ oscillator strengths for each dipole-allowed transition.
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### [QUEST#4](https://doi.org/10.1021/acs.jctc.0c00227)
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The QUEST#4 benchmark set consists of two subsets of excitations and oscillator strengths.
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An "exotic" subset of 30 excited states for closed-shell molecules containing {{< tex "\ce{F}">}}, {{< tex "\ce{Cl}">}}, {{< tex "\ce{P}">}}, and {{< tex "\ce{Si}">}} atoms (carbonyl fluoride, {{< tex "\ce{CCl2}">}}, {{< tex "\ce{CClF}">}}, {{< tex "\ce{CF2}">}}, difluorodiazirine, formyl fluoride, {{< tex "\ce{HCCl}">}}, {{< tex "\ce{HCF}">}}, {{< tex "\ce{HCP}">}}, {{< tex "\ce{HPO}">}}, {{< tex "\ce{HPS}">}}, {{< tex "\ce{HSiF}">}}, {{< tex "\ce{SiCl2}">}}, and silylidene) and a "radical" subset of 51 doublet-doublet transitions in small radicals (allyl, {{< tex "\ce{BeF}">}}, {{< tex "\ce{BeH}">}}, {{< tex "\ce{BH2}">}}, {{< tex "\ce{CH}">}}, {{< tex "\ce{CH3}">}}, {{< tex "\ce{CN}">}}, {{< tex "\ce{CNO}">}}, {{< tex "\ce{CON}">}}, {{< tex "\ce{CO+}">}}, {{< tex "\ce{F2BO}">}}, {{< tex "\ce{F2BS}">}}, {{< tex "\ce{H2BO}">}}, {{< tex "\ce{HCO}">}}, {{< tex "\ce{HOC}">}}, {{< tex "\ce{H2PO}">}}, {{< tex "\ce{H2PS}">}}, {{< tex "\ce{NCO}">}}, {{< tex "\ce{NH2}">}}, nitromethyl, {{< tex "\ce{NO}">}}, {{< tex "\ce{OH}">}}, {{< tex "\ce{PH2}">}}, and vinyl) characterized by open-shell electronic configurations and an unpaired electron.
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This represents a total of 81 high-quality TBEs, the vast majority being obtained at the FCI level with at least the aug-cc-pVTZ basis set.
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We further performed high-order CC calculations to ascertain these estimates.
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### [QUEST#5]()
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The QUEST#5 subset is composed by additional accurate excitation energies that we have produced for the present website.
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This new set gathers small molecules as well as larger molecules (aza-naphthalene, benzoquinone, cyclopentadienone, cyclopentadienethione, hexatriene, maleimide, naphthalene, nitroxyl, streptocyanine-C3, streptocyanine-C5, and thioacrolein).
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QUEST#5 does also provide additional FCI/6-31+G* estimates of the lowest singlet and triplet transitions for the five- and six-membered rings considered in QUEST#3.
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119
docs/examples/fromXLSToLaTeX.tex
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docs/examples/fromXLSToLaTeX.tex
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\begin{dfbOptions}
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\format{fromXLSToLaTeX}
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\initialState[Aza-naphthalene]{^1A_g}
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\initialState[Benzoquinone]{^1A_g}
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\initialState[Hexatriene]{^1A_g}
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\initialState[Naphthalene]{^1A_g}
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\initialState[Nitroxyl]{^1A^\prime}
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\initialState[Thioacrolein]{^1A^\prime}
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\end{dfbOptions}
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\begin{tabular}
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& Molecule & Size & Group & State & S/T & V/R & Type & $\%T_1$ [CC3] & $f$ [CC3] & TBE & Method & Safe ? & & CIS(D) & CC2 & CCSD(2) & STEOM-CCSD & CCSD & CCSDR(3) & CCCSDT-3 & CC3 & SOS-ADC(2) [TM] & SOS-CC2 & SCS-CC2 & SOS-ADC(2) [Q-Chem] & ADC(2) & ADC(3) & ADC(2.5) \\
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1 & Aza-naphthalene & 10 & 710 & $^1B_{3g}$ & 1 & V & npi & 88.5 & & 3.14 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 3.36 & 3.00 & 3.76 & & 3.41 & 3.24 & 3.21 & 3.11 & 3.55 & 3.52 & 3.35 & 3.31 & 3.05 & 3.24 & 3,15 \\
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2 & & 10 & 710 & $^1B_{2u}$ & 1 & V & ppi & 86.5 & 0.190 & 4.28 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 4.46 & 4.38 & 4.96 & & 4.45 & 4.38 & 4.32 & 4.28 & 4.33 & 4.32 & 4.34 & 4.09 & 4.41 & 4.08 & 4,25 \\
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3 & & 10 & 710 & $^1B_{1u}$ & 1 & V & npi & 88.5 & n.d. & 4.34 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 4.61 & 4.35 & 4.83 & & 4.55 & 4.44 & 4.41 & 4.34 & 4.67 & 4.65 & 4.55 & 4.44 & 4.36 & 4.35 & 4,36 \\
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4 & & 10 & 710 & $^1B_{2g}$ & 1 & V & npi & 87.3 & & 4.55 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 4.76 & 4.44 & 5.13 & & 4.85 & 4.65 & 4.65 & 4.53 & 4.91 & 4.88 & 4.74 & 4.65 & 4.46 & 4.78 & 4,62 \\
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5 & & 10 & 710 & $^1B_{2g}$ & 1 & V & npi & 84.1 & & 4.89 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 5.13 & 4.84 & 5.64 & & 5.33 & 5.06 & 5.02 & 4.86 & 5.40 & 5.38 & 5.20 & 5.14 & 4.87 & 5.16 & 5,02 \\
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6 & & 10 & 710 & $^1B_{1u}$ & 1 & V & npi & 82.6 & n.d. & 5.24 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & N & & 4.87 & 5.03 & 6.25 & & 5.89 & 5.40 & 5.40 & 5.13 & 5.93 & 5.87 & 5.59 & 5.64 & 5.11 & 5.75 & 5,43 \\
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7 & & 10 & 710 & $^1A_u$ & 1 & V & npi & 83.1 & & 5.34 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 5.86 & 5.49 & 5.91 & & 5.68 & 5.52 & 5.45 & 5.34 & 5.76 & 5.77 & 5.68 & 5.53 & 5.48 & 5.33 & 5,41 \\
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8 & & 10 & 710 & $^1B_{3u}$ & 1 & V & ppi & 88.5 & 0.028 & 5.68 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & N & & 6.08 & 5.66 & 6.26 & & 5.88 & 5.76 & 5.70 & 5.63 & 5.72 & 5.77 & 5.74 & 5.50 & 5.64 & 5.51 & 5,58 \\
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9 & & 10 & 710 & $^1A_g$ & 1 & V & ppi & 85.3 & & 5.80 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 5.93 & 5.92 & 6.54 & & 6.08 & 5.94 & 5.90 & 5.81 & 5.88 & 5.85 & 5.88 & 5.64 & 5.96 & 5.67 & 5,82 \\
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10 & & 10 & 710 & $^1A_u$ & 1 & V & npi & 84.8 & & 5.92 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 5.90 & 5.83 & 6.64 & & 6.37 & 6.06 & 6.06 & 5.89 & 6.39 & 6.37 & 6.19 & 6.12 & 5.84 & 6.26 & 6,05 \\
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11 & & 10 & 710 & $^1A_g$ & 1 & R & n3s & 90.5 & & 6.50 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 6.11 & 5.96 & 6.98 & & 6.71 & 6.57 & 6.61 & 6.49 & 6.87 & 6.76 & 6.49 & 6.68 & 6.07 & & \\
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12 & & 10 & 710 & $^3B_{3g}$ & 3 & V & npi & 96.5 & & 2.82 & CC3/AVTZ & N & & 3.13 & 2.73 & 3.36 & & 3.04 & & & 2.82 & 3.36 & 3.24 & 3.07 & 3.04 & 2.76 & 2.88 & 2,82 \\
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13 & & 10 & 710 & $^3B_{2u}$ & 3 & V & ppi & 97.2 & & 3.67 & CC3/AVTZ & N & & 3.99 & 3.83 & 4.16 & & 3.70 & & & 3.67 & 3.86 & 3.86 & 3.85 & 3.67 & 3.84 & 3.30 & 3,57 \\
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14 & & 10 & 710 & $^3B_{3u}$ & 3 & V & ppi & 97.7 & & 3.75 & CC3/AVTZ & N & & 4.19 & 3.98 & 4.15 & & 3.59 & & & 3.75 & 3.96 & 3.97 & 3.97 & 3.80 & 3.97 & 3.44 & 3,71 \\
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15 & & 10 & 710 & $^3B_{1u}$ & 3 & V & npi & 97.1 & & 3.77 & CC3/AVTZ & N & & 4.03 & 3.79 & 4.15 & & 3.89 & & & 3.77 & 4.12 & 4.11 & 4.00 & 3.92 & 3.79 & 3.71 & 3,75 \\
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16 & & 10 & 710 & $^3B_{2g}$ & 3 & V & npi & 48.0 & & 4.34 & CC3/AVTZ & N & & 4.58 & 4.33 & 4.80 & & 4.55 & & & 4.34 & 4.71 & 4.71 & 4.59 & 4.49 & 4.34 & 4.42 & 4,38 \\
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17 & & 10 & 710 & $^3B_{2g}$ & 3 & V & npi & 95.3 & & 4.61 & CC3/AVTZ & N & & 4.80 & 4.48 & 5.29 & & 4.98 & & & 4.61 & 5.10 & 5.08 & 4.88 & 4.85 & 4.52 & 4.96 & 4,74 \\
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||||||
|
18 & & 10 & 710 & $^3B_{3u}$ & 3 & V & ppi & 96.6 & & 4.75 & CC3/AVTZ & N & & 5.06 & 5.00 & 5.29 & & 4.83 & & & 4.75 & 4.93 & 4.94 & 4.96 & 4.75 & 4.98 & 4.44 & 4,71 \\
|
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|
19 & & 10 & 710 & $^3A_u$ & 3 & V & npi & 96.6 & & 4.87 & CC3/AVTZ & N & & 5.20 & 4.94 & 5.22 & & 5.01 & & & 4.87 & 5.21 & 5.22 & 5.13 & 5.02 & 4.93 & 4.82 & 4,88 \\
|
||||||
|
20 & Benzoquinone & 8 & 710 & $^1B_{1g}$ & 1 & V & npi & 85.3 & & 2.82 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 3.02 & 2.82 & 3.24 & 2.92 & 3.13 & 2.94 & 2.89 & 2.79 & 3.19 & 3.30 & 3.15 & 2.95 & 2.72 & 2.91 & 2,82 \\
|
||||||
|
21 & & 8 & 710 & $^1A_u$ & 1 & V & npi & 84.1 & & 2.96 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 3.18 & 2.98 & 3.40 & 3.08 & 3.30 & 3.10 & 3.04 & 2.94 & 3.31 & 3.45 & 3.30 & 3.06 & 2.84 & 3.12 & 2,98 \\
|
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|
22 & & 8 & 710 & $^1A_g$ & 1 & V & dou & 0.0 & & 4.57 & NEVPT2/AVTZ & N & & & & & & & & 6.85 & 6.02 & & & & & & & \\
|
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|
23 & & 8 & 710 & $^1B_{3g}$ & 1 & V & ppi & 88.6 & & 4.58 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & N & & 4.89 & 4.63 & 5.08 & 4.62 & 4.87 & 4.64 & 4.62 & 4.53 & 5.08 & 5.03 & 4.90 & 4.88 & 4.73 & 4.29 & 4,51 \\
|
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|
24 & & 8 & 710 & $^1B_{1u}$ & 1 & V & ppi & 88.4 & 0.471 & 5.62 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & N & & 5.59 & 5.57 & 5.96 & & 5.87 & 5.62 & 5.65 & 5.58 & 5.82 & 5.96 & 5.83 & 5.59 & 5.42 & 5.45 & 5,44 \\
|
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|
25 & & 8 & 710 & $^1B_{3u}$ & 1 & V & npi & 79.8 & 0.001 & 5.79 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & N & & 6.80 & 5.60 & 6.44 & 6.22 & 6.44 & 6.00 & 5.96 & 5.75 & 6.44 & 6.50 & 6.20 & 6.17 & 5.57 & 5.58 & 5,58 \\
|
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|
26 & & 8 & 710 & $^1B_{2g}$ & 1 & V & npi & 76.2 & & 5.95 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 6.55 & 5.76 & 6.75 & & 6.75 & 6.25 & 6.18 & 5.94 & 6.64 & 6.72 & 6.41 & 6.35 & 5.71 & 5.53 & 5,62 \\
|
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|
27 & & 8 & 710 & $^1A_u$ & 1 & V & npi & 74.8 & & 6.35 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & N & & 6.78 & 6.32 & 7.27 & & 7.17 & 6.65 & 6.55 & 6.27 & 7.08 & 7.14 & 6.86 & 6.80 & 6.27 & 6.06 & 6,17 \\
|
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|
28 & & 8 & 710 & $^1B_{1g}$ & 1 & V & npi & 83.5 & & 6.38 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & N & & 6.74 & 6.37 & 6.83 & & 6.73 & 6.50 & 6.48 & 6.34 & 6.92 & 6.96 & 6.77 & 6.67 & 6.29 & 6.22 & 6,26 \\
|
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|
29 & & 8 & 710 & $^1B_{2g}$ & 1 & V & npi & 86.6 & & 7.22 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 7.23 & 7.24 & 7.72 & & 7.59 & 7.32 & 7.31 & 7.20 & 7.74 & 7.81 & 7.62 & 7.50 & 7.20 & 7.12 & 7,16 \\
|
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|
30 & & 8 & 710 & $^3B_{1g}$ & 3 & V & npi & 96.0 & & 2.58 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 2.74 & 2.51 & 2.90 & 2.64 & 2.78 & & & 2.56 & 2.93 & 3.03 & 2.86 & 2.71 & 2.42 & 2.63 & 2,53 \\
|
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|
31 & & 8 & 710 & $^3A_u$ & 3 & V & npi & 95.6 & & 2.72 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 2.91 & 2.68 & 3.05 & 2.81 & 2.94 & & & 2.71 & 3.06 & 3.19 & 3.02 & 2.83 & 2.55 & 2.85 & 2,70 \\
|
||||||
|
32 & & 8 & 710 & $^3B_{1u}$ & 3 & V & ppi & 97.7 & & 3.12 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 3.47 & 3.30 & 3.39 & 2.88 & 3.09 & & & 3.14 & 3.37 & 3.39 & 3.36 & 3.22 & 3.26 & 2.84 & 3,05 \\
|
||||||
|
33 & & 8 & 710 & $^3B_{3g}$ & 3 & V & ppi & 97.9 & & 3.46 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 3.72 & 3.55 & 3.66 & 3.24 & 3.46 & & & 3.44 & 3.74 & 3.73 & 3.68 & 3.60 & 3.57 & 3.12 & 3,35 \\
|
||||||
|
34 & Cyclopentadienone & 6 & 56 & $^1A_2$ & 1 & V & npi & 88.5 & & 2.94 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 2.96 & 2.86 & 3.15 & 2.92 & 3.12 & 2.99 & 2.99 & 2.94 & 3.14 & 3.27 & 3.14 & 2.91 & 2.71 & 3.01 & 2,86 \\
|
||||||
|
35 & & 6 & 56 & $^1B_2$ & 1 & V & ppi & 91.2 & 0.004 & 3.58 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 3.74 & 3.58 & 3.87 & 3.55 & 3.77 & 3.60 & 3.59 & 3.54 & 3.94 & 3.93 & 3.81 & 3.76 & 3.63 & 3.28 & 3,46 \\
|
||||||
|
36 & & 6 & 56 & $^1B_1$ & 1 & V & dou & 3.1 & 0.000 & 5.02 & NEVPT2/AVTZ & N & & & & & & & & & 6.12 & & & & & & 4.37 & \\
|
||||||
|
37 & & 6 & 56 & $^1A_1$ & 1 & V & dou & 49.9 & 0.131 & 6.00 & NEVPT2/AVTZ & N & & & & & & & & & 7.10 & & & & & & 4.59 & \\
|
||||||
|
38 & & 6 & 56 & $^1A_1$ & 1 & V & ppi & 73.6 & 0.090 & 6.09 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & N & & 6.58 & 6.50 & 6.72 & & 6.68 & 6.40 & 6.33 & 6.21 & 6.78 & 6.87 & 6.74 & 6.56 & 6.42 & 6.50 & 6,46 \\
|
||||||
|
39 & & 6 & 56 & $^3B_2$ & 3 & V & ppi & 98.0 & & 2.29 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 2.50 & 2.34 & 2.43 & 2.11 & 2.28 & & & 2.28 & 2.57 & 2.57 & 2.50 & 2.44 & 2.36 & 1.97 & 2,17 \\
|
||||||
|
40 & & 6 & 56 & $^3A_2$ & 3 & V & npi & 96.9 & & 2.65 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 2.67 & 2.52 & 2.80 & 2.57 & 2.75 & & & 2.64 & 2.87 & 2.99 & 2.83 & 2.66 & 2.39 & 2.67 & 2,53 \\
|
||||||
|
41 & & 6 & 56 & $^3A_1$ & 3 & V & ppi & 98.2 & & 4.19 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 4.42 & 4.31 & 4.31 & 3.95 & 4.13 & & & 4.19 & 4.28 & 4.31 & 4.31 & 4.16 & 4.27 & 3.89 & 4,08 \\
|
||||||
|
42 & & 6 & 56 & $^3B_1$ & 3 & V & dou & 10.0 & & 4.91 & NEVPT2/AVTZ & N & & & & & & & & & 6.05 & & & & & & 4.30 & \\
|
||||||
|
43 & Cyclopentadienethione & 6 & 56 & $^1A_2$ & 1 & V & npi & 87.2 & & 1.70 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 1.71 & 1.75 & 1.68 & 1.69 & 1.84 & 1.73 & 1.75 & 1.71 & 1.85 & 1.96 & 1.89 & 1.68 & 1.62 & 1.56 & 1,59 \\
|
||||||
|
44 & & 6 & 56 & $^1B_2$ & 1 & V & ppi & 85.3 & 0.000 & 2.63 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 2.90 & 2.75 & 3.03 & 2.76 & 2.92 & 2.71 & 2.69 & 2.62 & 3.11 & 3.09 & 2.98 & 2.93 & 2.81 & 2.21 & 2,51 \\
|
||||||
|
45 & & 6 & 56 & $^1B_1$ & 1 & V & dou & 1.1 & 0.000 & 3.16 & NEVPT2/AVTZ & N & & & & & & & & & 4.40 & & & & & & 2.34 & \\
|
||||||
|
46 & & 6 & 56 & $^1A_1$ & 1 & V & ppi & 89.2 & 0.378 & 4.96 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 5.01 & 5.01 & 5.02 & & 5.11 & 4.96 & 4.99 & 4.94 & 5.02 & 5.16 & 5.11 & 4.84 & 4.85 & 4.54 & 4,70 \\
|
||||||
|
47 & & 6 & 56 & $^1A_1$ & 1 & V & dou & 51.7 & 0.003 & 5.43 & NEVPT2/AVTZ & N & & & & & & & & & 5.89 & & & & & & 4.19 & \\
|
||||||
|
48 & & 6 & 56 & $^3A_2$ & 3 & V & npi & 97.0 & & 1.47 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 1.43 & 1.41 & 1.38 & 1.47 & 1.47 & & & 1.47 & 1.62 & 1.71 & 1.61 & 1.47 & 1.31 & 1.32 & 1,32 \\
|
||||||
|
49 & & 6 & 56 & $^3B_2$ & 3 & V & ppi & 97.1 & & 1.88 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 2.15 & 1.97 & 2.07 & 1.78 & 1.78 & & & 1.88 & 2.22 & 2.22 & 2.14 & 2.08 & 1.99 & 1.52 & 1,76 \\
|
||||||
|
50 & & 6 & 56 & $^3A_1$ & 3 & V & ppi & 98.1 & & 2.51 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 2.67 & 2.60 & 2.54 & 2.26 & 2.26 & & & 2.52 & 2.60 & 2.63 & 2.62 & 2.48 & 2.55 & 2.18 & 2,37 \\
|
||||||
|
51 & & 6 & 56 & $^3B_1$ & 3 & V & dou & 4.2 & & 3.13 & NEVPT2/AVTZ & N & & & & & & & & & 4.39 & & & & & & 2.35 & \\
|
||||||
|
52 & Diazirine & 3 & 13 & $^1B_1$ & 1 & V & npi & 92.5 & 0.002 & & CCSDTQ/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & N & & 4.28 & 4.2 & 4.28 & 4.03 & 4.18 & 4.12 & 4.12 & 4.11 & 4.33 & 4.33 & 4.28 & 4.14 & 4.21 & 3.82 & 4,02 \\
|
||||||
|
53 & & 3 & 13 & $^1B_2$ & 1 & V & spi & 90.9 & & & CCSDTQ/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & N & & 7.74 & 7.45 & 7.52 & 7.01 & 7.39 & 7.33 & 7.32 & 7.31 & 7.58 & 7.56 & 7.52 & 7.39 & 7.47 & 7.00 & 7,24 \\
|
||||||
|
54 & & 3 & 13 & $^1A_2$ & 1 & R & n3s & 93.5 & 0.000 & & CCSDTQ/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & N & & 7.94 & 7.26 & 7.67 & 7.48 & 7.55 & 7.47 & 7.46 & 7.45 & 7.72 & 7.63 & 7.51 & 7.58 & 7.33 & 7.34 & 7,34 \\
|
||||||
|
55 & & 3 & 13 & $^1A_1$ & 1 & R & n3p & 93.8 & 0.132 & 8.03 & CCSDTQ/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y & & 7.91 & 7.81 & 8.22 & 8.06 & 8.11 & 8.05 & 8.05 & 8.04 & 8.22 & 8.14 & 8.03 & 8.07 & 7.87 & 7.97 & 7,92 \\
|
||||||
|
56 & & 3 & 13 & $^3B_1$ & 3 & V & npi & 98.2 & & 3.49 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y & & 3.63 & 3.55 & 3.61 & 3.46 & 3.53 & & & 3.51 & 3.76 & 3.77 & 3.70 & 3.60 & 3.55 & 3.20 & 3,38 \\
|
||||||
|
57 & & 3 & 13 & $^3B_2$ & 3 & V & ppi & 98.8 & & 5.06 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y & & 5.55 & 5.33 & 5.29 & 4.78 & 5.03 & & & 5.05 & 5.25 & 5.25 & 5.29 & 5.14 & 5.32 & 4.65 & 4,99 \\
|
||||||
|
58 & & 3 & 13 & $^3A_2$ & 3 & V & npi & 98.3 & & 6.12 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y & & 6.44 & 6.28 & 6.28 & 5.89 & 6.17 & & & 6.13 & 6.52 & 6.52 & 6.44 & 6.37 & 6.27 & 5.80 & 6,04 \\
|
||||||
|
59 & & 3 & 13 & $^3A_1$ & 3 & R & n3p & 98.4 & & & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & N & & 6.97 & 6.75 & 6.96 & 6.7 & 6.81 & & & 6.83 & 6.99 & 6.95 & 6.89 & 6.85 & 6.77 & 6.68 & 6,73 \\
|
||||||
|
60 & Hexatriene & 6 & 56 & $^1B_u$ & 1 & V & ppi & 92.2 & 1.115 & 5.37 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 5.31 & 5.21 & 5.41 & & 5.47 & 5.33 & 5.36 & 5.34 & 5.40 & 5.45 & 5.37 & 5.23 & 5.16 & 5.12 & 5,14 \\
|
||||||
|
61 & & 6 & 56 & $^1A_g$ & 1 & V & ppi & 65.3 & & 5.62 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & N & & 6.77 & 6.46 & 6.65 & & 6.57 & 6.14 & 5.91 & 5.75 & 6.84 & 6.82 & 6.70 & 6.68 & 6.53 & 4.66 & 5,60 \\
|
||||||
|
62 & & 6 & 56 & $^1A_u$ & 1 & R & p3s & 93.6 & 0.009 & 5.79 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 5.80 & 5.70 & 5.95 & 5.90 & 5.85 & 5.79 & 5.80 & 5.78 & 6.03 & 5.98 & 5.88 & 5.93 & 5.77 & 5.55 & 5,66 \\
|
||||||
|
63 & & 6 & 56 & $^1B_g$ & 1 & R & p3p & 93.5 & & 5.94 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 5.94 & 5.84 & 6.09 & 6.01 & 6.00 & 5.93 & 5.94 & 5.86 & 6.20 & 6.16 & 6.05 & 6.10 & 5.91 & 5.70 & 5,81 \\
|
||||||
|
64 & & 6 & 56 & $^3B_u$ & 3 & V & ppi & 97.9 & & 2.73 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 2.98 & 2.84 & 2.83 & 2.53 & 2.68 & & & 2.73 & 2.98 & 2.98 & 2.93 & 2.86 & 2.85 & 2.44 & 2,65 \\
|
||||||
|
65 & & 6 & 56 & $^3A_g$ & 3 & V & ppi & 98.3 & & 4.36 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 4.53 & 4.46 & 4.36 & 4.26 & 4.32 & & & 4.36 & 4.43 & 4.43 & 4.44 & 4.32 & 4.45 & 4.07 & 4,26 \\
|
||||||
|
66 & Maleimide & 7 & 710 & $^1B_1$ & 1 & V & npi & 87.6 & 0.000 & 3.80 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 3.86 & 3.70 & 4.15 & 3.86 & 4.07 & 3.89 & 3.87 & 3.78 & 4.04 & 4.19 & 4.03 & 3.78 & 3.54 & 4.07 & 3,81 \\
|
||||||
|
67 & & 7 & 710 & $^1A_2$ & 1 & V & npi & 85.9 & & 4.52 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 4.66 & 4.52 & 4.87 & 4.59 & 4.82 & 4.64 & 4.60 & 4.51 & 4.74 & 4.92 & 4.80 & 4.49 & 4.33 & 4.76 & 4,55 \\
|
||||||
|
68 & & 7 & 710 & $^1B_2$ & 1 & V & ppi & 88.2 & 0.025 & 4.89 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 5.39 & 4.87 & 5.32 & 4.85 & 5.16 & 4.94 & 4.95 & 4.86 & 5.20 & 5.24 & 5.11 & 4.95 & 4.82 & 4.88 & 4,85 \\
|
||||||
|
69 & & 7 & 710 & $^1B_2$ & 1 & V & ppi & 89.1 & 0.373 & 6.21 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 5.74 & 6.22 & 6.53 & & 6.48 & 6.25 & 6.26 & 6.18 & 6.40 & 6.52 & 6.43 & 6.18 & 6.11 & 6.20 & 6,16 \\
|
||||||
|
70 & & 7 & 710 & $^1B_2$ & 1 & R & n3s & 89.1 & 0.034 & 7.20 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 6.65 & 6.71 & 7.58 & & 7.46 & 7.28 & 7.31 & 7.19 & 7.39 & 7.41 & 7.17 & 7.19 & 6.71 & 7.80 & 7,26 \\
|
||||||
|
71 & & 7 & 710 & $^3B_1$ & 3 & V & npi & 96.3 & & 3.57 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 3.67 & 3.45 & 3.87 & 3.53 & 3.78 & & & 3.56 & 3.85 & 3.99 & 3.81 & 3.61 & 3.31 & 3.46 & 3,39 \\
|
||||||
|
72 & & 7 & 710 & $^3B_2$ & 3 & V & ppi & 98.4 & & 3.74 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 3.98 & 3.85 & 3.88 & 3.40 & 3.71 & & & 3.73 & 3.92 & 3.93 & 3.90 & 3.80 & 3.85 & 3.79 & 3,82 \\
|
||||||
|
73 & & 7 & 710 & $^3B_2$ & 3 & V & ppi & 96.9 & & 4.24 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 4.67 & 4.32 & 4.58 & & 4.35 & & & 4.25 & 4.59 & 4.67 & 4.55 & 4.38 & 4.23 & 4.20 & 4,22 \\
|
||||||
|
74 & & 7 & 710 & $^3A_2$ & 3 & V & npi & 96.1 & & 4.32 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 4.44 & 4.27 & 4.58 & 4.26 & 4.51 & & & 4.31 & 4.55 & 4.71 & 4.57 & 4.32 & 4.08 & 4.50 & 4,29 \\
|
||||||
|
75 & Naphthalene & 10 & 710 & $^1B_{3u}$ & 1 & V & ppi & 85.8 & n.d & 4.27 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 4.49 & 4.45 & 4.82 & & 4.45 & 4.39 & 4.34 & 4.30 & 4.35 & 4.35 & 4.38 & 4.13 & 4.46 & 4.19 & 4,33 \\
|
||||||
|
76 & & 10 & 710 & $^1B_{2u}$ & 1 & V & ppi & 90.3 & n.d & 4.90 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 5.15 & 4.82 & 5.30 & & 5.05 & 4.94 & 4.92 & 4.87 & 4.93 & 4.96 & 4.92 & 4.74 & 4.81 & 4.76 & 4,79 \\
|
||||||
|
77 & & 10 & 710 & $^1A_u$ & 1 & R & p3s & 92.7 & & 5.65 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 5.67 & 5.56 & 5.98 & & 5.70 & 5.67 & 5.66 & 5.63 & 5.81 & 5.75 & 5.69 & 5.69 & 5.62 & 5.49 & 5,56 \\
|
||||||
|
78 & & 10 & 710 & $^1B_{1g}$ & 1 & V & ppi & 84.7 & & 5.84 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 6.19 & 5.87 & 6.38 & & 6.11 & 5.98 & 5.93 & 5.83 & 6.11 & 6.10 & 6.02 & 5.93 & 5.90 & 5.80 & 5,85 \\
|
||||||
|
79 & & 10 & 710 & $^1A_g$ & 1 & V & ppi & & & 5.89 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & N & & 6.32 & 6.12 & 6.50 & & 6.17 & 6.05 & 6.01 & 5.94 & 6.03 & 6.02 & 6.05 & 5.81 & 6.13 & 5.63 & 5,88 \\
|
||||||
|
80 & & 10 & 710 & $^1B_{3g}$ & 1 & R & p3p & 92.8 & & 6.07 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 6.07 & 5.97 & 6.41 & & 6.14 & 6.08 & 6.06 & 6.04 & 6.23 & 6.18 & 6.11 & 6.11 & 6.03 & 5.92 & 5,98 \\
|
||||||
|
81 & & 10 & 710 & $^1B_{2g}$ & 1 & R & p3p & 92.5 & & 6.09 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 6.04 & 5.94 & 6.38 & & 6.10 & 6.11 & 6.09 & 6.07 & 6.31 & 6.15 & 6.08 & 6.10 & 6.00 & 5.89 & 5,95 \\
|
||||||
|
82 & & 10 & 710 & $^1B_{3u}$ & 1 & V & ppi & 90.6 & n.d & 6.19 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & N & & 6.30 & 6.08 & 6.65 & & 6.36 & 6.19 & 6.22 & 6.15 & 6.26 & 6.27 & 6.21 & 6.07 & 6.07 & 6.09 & 6,08 \\
|
||||||
|
83 & & 10 & 710 & $^1B_{1u}$ & 1 & R & p3s & 91.9 & n.d & 6.33 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 6.42 & 6.27 & 6.72 & & 6.38 & 6.37 & 6.35 & 6.32 & 6.44 & 6.37 & 6.34 & 6.31 & 6.33 & 6.19 & 6,26 \\
|
||||||
|
84 & & 10 & 710 & $^1B_{2u}$ & 1 & V & ppi & 90.2 & n.d & 6.42 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 6.30 & 6.40 & 6.90 & & 6.60 & 6.44 & 6.46 & 6.39 & 6.48 & 6.49 & 6.45 & 6.28 & 6.39 & 6.31 & 6,35 \\
|
||||||
|
85 & & 10 & 710 & $^1B_{1g}$ & 1 & V & ppi & 87.5 & & 6.48 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 7.06 & 6.50 & 7.05 & & 6.78 & 6.54 & 6.54 & 6.46 & 6.66 & 6.65 & 6.60 & 6.45 & 6.52 & 6.39 & 6,46 \\
|
||||||
|
86 & & 10 & 710 & $^1A_g$ & 1 & V & ppi & 71.5 & & 6.87 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 7.35 & 7.16 & 7.27 & & 7.41 & 7.30 & 7.09 & 6.87 & 7.34 & 7.30 & 7.26 & 7.13 & 7.20 & & \\
|
||||||
|
87 & & 10 & 710 & $^3B_{2u}$ & 3 & V & ppi & 97.7 & & 3.17 & CC3/AVTZ & N & & 3.54 & 3.32 & 3.47 & & 3.07 & & & 3.17 & 3.36 & 3.37 & 3.35 & 3.22 & 3.32 & 2.92 & 3,12 \\
|
||||||
|
88 & & 10 & 710 & $^3B_{3u}$ & 3 & V & ppi & 96.6 & & 4.16 & CC3/AVTZ & N & & 4.45 & 4.34 & 4.48 & & 4.24 & & & 4.16 & 4.30 & 4.31 & 4.32 & 4.13 & 4.32 & 3.90 & 4,11 \\
|
||||||
|
89 & & 10 & 710 & $^3B_{1g}$ & 3 & V & ppi & 97.8 & & 4.48 & CC3/AVTZ & N & & 4.75 & 4.64 & 4.73 & & 4.44 & & & 4.48 & 4.60 & 4.60 & 4.62 & 4.47 & 4.63 & 4.23 & 4,43 \\
|
||||||
|
90 & & 10 & 710 & $^3B_{2u}$ & 3 & V & ppi & 96.8 & & 4.64 & CC3/AVTZ & N & & 4.88 & 4.86 & 5.08 & & 4.67 & & & 4.64 & 4.79 & 4.80 & 4.82 & 4.62 & 4.84 & 4.39 & 4,62 \\
|
||||||
|
91 & & 10 & 710 & $^3B_{3u}$ & 3 & V & ppi & 97.5 & & 4.95 & CC3/AVTZ & N & & 5.08 & 4.98 & 5.22 & & 4.94 & & & 4.95 & 5.12 & 5.15 & 5.09 & 4.95 & 4.96 & 4.68 & 4,82 \\
|
||||||
|
92 & & 10 & 710 & $^3A_g$ & 3 & V & ppi & 97.3 & & 5.49 & CC3/AVTZ & N & & 5.79 & 5.71 & 5.78 & & 5.53 & & & 5.49 & 5.57 & 5.57 & 5.62 & 5.42 & 5.69 & 5.23 & 5,46 \\
|
||||||
|
93 & & 10 & 710 & $^3B_{1g}$ & 3 & V & ppi & 95.6 & & 6.17 & CC3/AVTZ & N & & 6.58 & 6.12 & 6.69 & & 6.40 & & & 6.17 & 6.45 & 6.44 & 6.33 & 6.27 & 6.15 & 6.15 & 6,15 \\
|
||||||
|
94 & & 10 & 710 & $^3A_g$ & 3 & V & ppi & 95.2 & & 6.39 & CC3/AVTZ & N & & 6.66 & 6.57 & 6.83 & & 6.56 & & & 6.39 & 6.69 & 6.69 & 6.65 & 6.53 & 6.57 & 6.16 & 6,37 \\
|
||||||
|
95 & Nitroxyl & 2 & 13 & $^1A^{\prime\prime}$ & 1 & V & npi & 93.2 & 0.000 & 1.74 & exFCI/AVTZ & Y & & 1.80 & 1.74 & 1.74 & 1.56 & 1.76 & 1.74 & 1.75 & 1.75 & 1.88 & 1.93 & 1.87 & 1.68 & 1.68 & 1.50 & 1,59 \\
|
||||||
|
96 & & 2 & 13 & $^1A^\prime$ & 1 & V & dou & 0.3 & 0.000 & 4.33 & exFCI/AVTZ & Y & & & & & & & & 5.51 & 5.26 & & & & & & 2.55 & \\
|
||||||
|
97 & & 2 & 13 & $^1A^\prime$ & 1 & R & non-d & 92.4 & 0.038 & 6.27 & CCSDTQ/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y & & 5.81 & 5.72 & 6.33 & 6.26 & 6.30 & 6.25 & 6.29 & 6.26 & 6.27 & 6.25 & 6.07 & 6.09 & 5.73 & 6.42 & 6,08 \\
|
||||||
|
98 & & 2 & 13 & $^3A^{\prime\prime}$ & 3 & V & npi & 99.2 & & 0.88 & exFCI/AVTZ & Y & & 0.91 & 0.84 & 0.84 & 0.75 & 0.85 & & & 0.88 & 1.08 & 1.13 & 1.03 & 0.91 & 0.78 & 0.59 & 0,69 \\
|
||||||
|
99 & & 2 & 13 & $^3A^\prime$ & 3 & V & ppi & 98.5 & & 5.61 & exFCI/AVTZ & Y & & 5.72 & 5.44 & 5.73 & 5.25 & 5.49 & & & 5.59 & 5.59 & 5.63 & 5.81 & 5.49 & 5.46 & 5.08 & 5,27 \\
|
||||||
|
100 & Streptocyanine-C3 & 5 & 56 & $^1B_2$ & 1 & V & ppi & 87.2 & 0.755 & 4.82 & exFCI/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 4.76 & 4.92 & 4.93 & 4.41 & 4.94 & 4.82 & 4.85 & 4.82 & 4.71 & 4.87 & 4.89 & 4.49 & 4.71 & 4.76 & 4,74 \\
|
||||||
|
101 & & 5 & 56 & $^3B_2$ & 3 & V & ppi & 98.0 & & 3.44 & exFCI/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 3.62 & 3.57 & 3.52 & 3.31 & 3.40 & & & 3.44 & 3.66 & 3.70 & 3.66 & 3.50 & 3.51 & 3.23 & 3,37 \\
|
||||||
|
102 & Streptocyanine-C5 & 7 & 710 & $^1B_2$ & 1 & V & ppi & 85.8 & 1.182 & 3.64 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 3.60 & 3.77 & 3.86 & & 3.79 & 3.68 & 3.69 & 3.66 & 3.56 & 3.71 & 3.73 & 3.33 & 3.54 & 3.54 & 3,54 \\
|
||||||
|
103 & & 7 & 710 & $^3B_2$ & 3 & V & ppi & 97.7 & & 2.47 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 2.68 & 2.60 & 2.65 & 2.32 & 2.45 & & & 2.48 & 2.73 & 2.76 & 2.71 & 2.56 & 2.54 & 2.25 & 2,40 \\
|
||||||
|
104 & Thioacrolein & 4 & 4 & $^1A^{\prime\prime}$ & 1 & V & npi & 86.4 & 0.000 & 2.11 & CCSDT/AVTZ & Y & & 2.22 & 2.28 & 2.04 & 2.14 & 2.26 & 2.16 & 2.17 & 2.14 & 2.27 & 2.40 & 2.36 & 2.10 & 2.14 & 1.98 & 2,06 \\
|
||||||
|
105 & & 4 & 4 & $^3A^{\prime\prime}$ & 3 & V & npi & 96.9 & & 1.91 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 1.96 & 1.96 & 1.78 & 1.90 & 1.98 & & & 1.93 & 2.06 & 2.17 & 2.10 & 1.92 & 1.85 & 1.77 & 1,81 \\
|
||||||
|
\end{tabular}
|
||||||
|
|
||||||
16
layouts/shortcodes/tex.html
Normal file
16
layouts/shortcodes/tex.html
Normal file
@ -0,0 +1,16 @@
|
|||||||
|
<span class="jsonly">
|
||||||
|
{{ if .IsNamedParams }} <!-- display mode, wrap eqn with $$ $$-->
|
||||||
|
$${{ .Get "display" }}$$
|
||||||
|
{{ else }} <!-- inline mode, wrap eqn with \( \)-->
|
||||||
|
\({{ .Get 0 }}\)
|
||||||
|
{{ end }}
|
||||||
|
</span>
|
||||||
|
<noscript>
|
||||||
|
{{ if .IsNamedParams }} <!-- display mode -->
|
||||||
|
<div style="text-align:center;">
|
||||||
|
<img src="https://latex.codecogs.com/gif.latex?{{ .Get "display" }}" title="{{ .Get "display" }}" />
|
||||||
|
</div>
|
||||||
|
{{ else }} <!-- inline mode -->
|
||||||
|
<img style="display:inline;vertical-align:middle;" src="https://latex.codecogs.com/gif.latex?\inline&space;{{ .Get 0 }}" title="{{ .Get 0 }}" />
|
||||||
|
{{ end }}
|
||||||
|
</noscript>
|
||||||
29
static/data/abs/aza-naphthalene_ADC(2)_aug-cc-pVTZ.dat
Normal file
29
static/data/abs/aza-naphthalene_ADC(2)_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,29 @@
|
|||||||
|
# Molecule : Aza-naphthalene
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : ADC(2),aug-cc-pVTZ
|
||||||
|
# geom : CC3/cc-pVTZ
|
||||||
|
# article : QUEST5-1
|
||||||
|
|
||||||
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
|
1 1 A_g 1 1 B_{3g} (\mathrm{V};n \rightarrow \pi^\star) 3.05 _ _ false
|
||||||
|
1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.41 _ _ false
|
||||||
|
1 1 A_g 1 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 4.36 _ _ false
|
||||||
|
1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4.46 _ _ false
|
||||||
|
1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4.87 _ _ false
|
||||||
|
1 1 A_g 2 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 5.11 _ _ true
|
||||||
|
1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.48 _ _ false
|
||||||
|
1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.64 _ _ true
|
||||||
|
1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.96 _ _ false
|
||||||
|
1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.84 _ _ false
|
||||||
|
1 1 A_g 2 1 A_g (\mathrm{R};n \rightarrow 3s) 6.07 _ _ false
|
||||||
|
1 1 A_g 1 3 B_{3g} (\mathrm{V};n \rightarrow \pi^\star) 2.76 _ _ true
|
||||||
|
1 1 A_g 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.84 _ _ true
|
||||||
|
1 1 A_g 1 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.97 _ _ true
|
||||||
|
1 1 A_g 1 3 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 3.79 _ _ true
|
||||||
|
1 1 A_g 1 3 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4.34 _ _ true
|
||||||
|
1 1 A_g 2 3 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4.52 _ _ true
|
||||||
|
1 1 A_g 2 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.98 _ _ true
|
||||||
|
1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 4.93 _ _ true
|
||||||
28
static/data/abs/aza-naphthalene_ADC(2.5)_aug-cc-pVTZ.dat
Normal file
28
static/data/abs/aza-naphthalene_ADC(2.5)_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,28 @@
|
|||||||
|
# Molecule : Aza-naphthalene
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : ADC(2.5),aug-cc-pVTZ
|
||||||
|
# geom : CC3/cc-pVTZ
|
||||||
|
# article : QUEST5-1
|
||||||
|
|
||||||
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
|
1 1 A_g 1 1 B_{3g} (\mathrm{V};n \rightarrow \pi^\star) 3,15 _ _ false
|
||||||
|
1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4,25 _ _ false
|
||||||
|
1 1 A_g 1 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 4,36 _ _ false
|
||||||
|
1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4,62 _ _ false
|
||||||
|
1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 5,02 _ _ false
|
||||||
|
1 1 A_g 2 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 5,43 _ _ true
|
||||||
|
1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 5,41 _ _ false
|
||||||
|
1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 5,58 _ _ true
|
||||||
|
1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5,82 _ _ false
|
||||||
|
1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 6,05 _ _ false
|
||||||
|
1 1 A_g 1 3 B_{3g} (\mathrm{V};n \rightarrow \pi^\star) 2,82 _ _ true
|
||||||
|
1 1 A_g 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3,57 _ _ true
|
||||||
|
1 1 A_g 1 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 3,71 _ _ true
|
||||||
|
1 1 A_g 1 3 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 3,75 _ _ true
|
||||||
|
1 1 A_g 1 3 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4,38 _ _ true
|
||||||
|
1 1 A_g 2 3 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4,74 _ _ true
|
||||||
|
1 1 A_g 2 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4,71 _ _ true
|
||||||
|
1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 4,88 _ _ true
|
||||||
28
static/data/abs/aza-naphthalene_ADC(3)_aug-cc-pVTZ.dat
Normal file
28
static/data/abs/aza-naphthalene_ADC(3)_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,28 @@
|
|||||||
|
# Molecule : Aza-naphthalene
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : ADC(3),aug-cc-pVTZ
|
||||||
|
# geom : CC3/cc-pVTZ
|
||||||
|
# article : QUEST5-1
|
||||||
|
|
||||||
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
|
1 1 A_g 1 1 B_{3g} (\mathrm{V};n \rightarrow \pi^\star) 3.24 _ _ false
|
||||||
|
1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.08 _ _ false
|
||||||
|
1 1 A_g 1 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 4.35 _ _ false
|
||||||
|
1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4.78 _ _ false
|
||||||
|
1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 5.16 _ _ false
|
||||||
|
1 1 A_g 2 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 5.75 _ _ true
|
||||||
|
1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.33 _ _ false
|
||||||
|
1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.51 _ _ true
|
||||||
|
1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.67 _ _ false
|
||||||
|
1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 6.26 _ _ false
|
||||||
|
1 1 A_g 1 3 B_{3g} (\mathrm{V};n \rightarrow \pi^\star) 2.88 _ _ true
|
||||||
|
1 1 A_g 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.30 _ _ true
|
||||||
|
1 1 A_g 1 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.44 _ _ true
|
||||||
|
1 1 A_g 1 3 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 3.71 _ _ true
|
||||||
|
1 1 A_g 1 3 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4.42 _ _ true
|
||||||
|
1 1 A_g 2 3 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4.96 _ _ true
|
||||||
|
1 1 A_g 2 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.44 _ _ true
|
||||||
|
1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 4.82 _ _ true
|
||||||
29
static/data/abs/aza-naphthalene_CC2_aug-cc-pVTZ.dat
Normal file
29
static/data/abs/aza-naphthalene_CC2_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,29 @@
|
|||||||
|
# Molecule : Aza-naphthalene
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : CC2,aug-cc-pVTZ
|
||||||
|
# geom : CC3/cc-pVTZ
|
||||||
|
# article : QUEST5-1
|
||||||
|
|
||||||
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
|
1 1 A_g 1 1 B_{3g} (\mathrm{V};n \rightarrow \pi^\star) 3.00 _ _ false
|
||||||
|
1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.38 _ _ false
|
||||||
|
1 1 A_g 1 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 4.35 _ _ false
|
||||||
|
1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4.44 _ _ false
|
||||||
|
1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4.84 _ _ false
|
||||||
|
1 1 A_g 2 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 5.03 _ _ true
|
||||||
|
1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.49 _ _ false
|
||||||
|
1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.66 _ _ true
|
||||||
|
1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.92 _ _ false
|
||||||
|
1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.83 _ _ false
|
||||||
|
1 1 A_g 2 1 A_g (\mathrm{R};n \rightarrow 3s) 5.96 _ _ false
|
||||||
|
1 1 A_g 1 3 B_{3g} (\mathrm{V};n \rightarrow \pi^\star) 2.73 _ _ true
|
||||||
|
1 1 A_g 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.83 _ _ true
|
||||||
|
1 1 A_g 1 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.98 _ _ true
|
||||||
|
1 1 A_g 1 3 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 3.79 _ _ true
|
||||||
|
1 1 A_g 1 3 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4.33 _ _ true
|
||||||
|
1 1 A_g 2 3 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4.48 _ _ true
|
||||||
|
1 1 A_g 2 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.00 _ _ true
|
||||||
|
1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 4.94 _ _ true
|
||||||
29
static/data/abs/aza-naphthalene_CC3_aug-cc-pVTZ.dat
Normal file
29
static/data/abs/aza-naphthalene_CC3_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,29 @@
|
|||||||
|
# Molecule : Aza-naphthalene
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : CC3,aug-cc-pVTZ
|
||||||
|
# geom :
|
||||||
|
# article : QUEST5-1
|
||||||
|
|
||||||
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
|
1 1 A_g 1 1 B_{3g} (\mathrm{V};n \rightarrow \pi^\star) 3.11 88.5 _ false
|
||||||
|
1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.28 86.5 0.190 false
|
||||||
|
1 1 A_g 1 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 4.34 88.5 n.d. false
|
||||||
|
1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4.53 87.3 _ false
|
||||||
|
1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4.86 84.1 _ false
|
||||||
|
1 1 A_g 2 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 5.13 82.6 n.d. true
|
||||||
|
1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.34 83.1 _ false
|
||||||
|
1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.63 88.5 0.028 true
|
||||||
|
1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.81 85.3 _ false
|
||||||
|
1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.89 84.8 _ false
|
||||||
|
1 1 A_g 2 1 A_g (\mathrm{R};n \rightarrow 3s) 6.49 90.5 _ false
|
||||||
|
1 1 A_g 1 3 B_{3g} (\mathrm{V};n \rightarrow \pi^\star) 2.82 96.5 _ true
|
||||||
|
1 1 A_g 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.67 97.2 _ true
|
||||||
|
1 1 A_g 1 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.75 97.7 _ true
|
||||||
|
1 1 A_g 1 3 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 3.77 97.1 _ true
|
||||||
|
1 1 A_g 1 3 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4.34 48.0 _ true
|
||||||
|
1 1 A_g 2 3 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4.61 95.3 _ true
|
||||||
|
1 1 A_g 2 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.75 96.6 _ true
|
||||||
|
1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 4.87 96.6 _ true
|
||||||
21
static/data/abs/aza-naphthalene_CCCSDT-3_aug-cc-pVTZ.dat
Normal file
21
static/data/abs/aza-naphthalene_CCCSDT-3_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,21 @@
|
|||||||
|
# Molecule : Aza-naphthalene
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : CCCSDT-3,aug-cc-pVTZ
|
||||||
|
# geom : CC3/cc-pVTZ
|
||||||
|
# article : QUEST5-1
|
||||||
|
|
||||||
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
|
1 1 A_g 1 1 B_{3g} (\mathrm{V};n \rightarrow \pi^\star) 3.21 _ _ false
|
||||||
|
1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.32 _ _ false
|
||||||
|
1 1 A_g 1 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 4.41 _ _ false
|
||||||
|
1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4.65 _ _ false
|
||||||
|
1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 5.02 _ _ false
|
||||||
|
1 1 A_g 2 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 5.40 _ _ true
|
||||||
|
1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.45 _ _ false
|
||||||
|
1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.70 _ _ true
|
||||||
|
1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.90 _ _ false
|
||||||
|
1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 6.06 _ _ false
|
||||||
|
1 1 A_g 2 1 A_g (\mathrm{R};n \rightarrow 3s) 6.61 _ _ false
|
||||||
29
static/data/abs/aza-naphthalene_CCSD(2)_aug-cc-pVTZ.dat
Normal file
29
static/data/abs/aza-naphthalene_CCSD(2)_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,29 @@
|
|||||||
|
# Molecule : Aza-naphthalene
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : CCSD(2),aug-cc-pVTZ
|
||||||
|
# geom : CC3/cc-pVTZ
|
||||||
|
# article : QUEST5-1
|
||||||
|
|
||||||
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
|
1 1 A_g 1 1 B_{3g} (\mathrm{V};n \rightarrow \pi^\star) 3.76 _ _ false
|
||||||
|
1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.96 _ _ false
|
||||||
|
1 1 A_g 1 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 4.83 _ _ false
|
||||||
|
1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 5.13 _ _ false
|
||||||
|
1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 5.64 _ _ false
|
||||||
|
1 1 A_g 2 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 6.25 _ _ true
|
||||||
|
1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.91 _ _ false
|
||||||
|
1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.26 _ _ true
|
||||||
|
1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.54 _ _ false
|
||||||
|
1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 6.64 _ _ false
|
||||||
|
1 1 A_g 2 1 A_g (\mathrm{R};n \rightarrow 3s) 6.98 _ _ false
|
||||||
|
1 1 A_g 1 3 B_{3g} (\mathrm{V};n \rightarrow \pi^\star) 3.36 _ _ true
|
||||||
|
1 1 A_g 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.16 _ _ true
|
||||||
|
1 1 A_g 1 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.15 _ _ true
|
||||||
|
1 1 A_g 1 3 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 4.15 _ _ true
|
||||||
|
1 1 A_g 1 3 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4.80 _ _ true
|
||||||
|
1 1 A_g 2 3 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 5.29 _ _ true
|
||||||
|
1 1 A_g 2 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.29 _ _ true
|
||||||
|
1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.22 _ _ true
|
||||||
21
static/data/abs/aza-naphthalene_CCSDR(3)_aug-cc-pVTZ.dat
Normal file
21
static/data/abs/aza-naphthalene_CCSDR(3)_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,21 @@
|
|||||||
|
# Molecule : Aza-naphthalene
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : CCSDR(3),aug-cc-pVTZ
|
||||||
|
# geom : CC3/cc-pVTZ
|
||||||
|
# article : QUEST5-1
|
||||||
|
|
||||||
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
|
1 1 A_g 1 1 B_{3g} (\mathrm{V};n \rightarrow \pi^\star) 3.24 _ _ false
|
||||||
|
1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.38 _ _ false
|
||||||
|
1 1 A_g 1 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 4.44 _ _ false
|
||||||
|
1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4.65 _ _ false
|
||||||
|
1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 5.06 _ _ false
|
||||||
|
1 1 A_g 2 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 5.40 _ _ true
|
||||||
|
1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.52 _ _ false
|
||||||
|
1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.76 _ _ true
|
||||||
|
1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.94 _ _ false
|
||||||
|
1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 6.06 _ _ false
|
||||||
|
1 1 A_g 2 1 A_g (\mathrm{R};n \rightarrow 3s) 6.57 _ _ false
|
||||||
29
static/data/abs/aza-naphthalene_CCSD_aug-cc-pVTZ.dat
Normal file
29
static/data/abs/aza-naphthalene_CCSD_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,29 @@
|
|||||||
|
# Molecule : Aza-naphthalene
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : CCSD,aug-cc-pVTZ
|
||||||
|
# geom : CC3/cc-pVTZ
|
||||||
|
# article : QUEST5-1
|
||||||
|
|
||||||
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
|
1 1 A_g 1 1 B_{3g} (\mathrm{V};n \rightarrow \pi^\star) 3.41 _ _ false
|
||||||
|
1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.45 _ _ false
|
||||||
|
1 1 A_g 1 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 4.55 _ _ false
|
||||||
|
1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4.85 _ _ false
|
||||||
|
1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 5.33 _ _ false
|
||||||
|
1 1 A_g 2 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 5.89 _ _ true
|
||||||
|
1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.68 _ _ false
|
||||||
|
1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.88 _ _ true
|
||||||
|
1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.08 _ _ false
|
||||||
|
1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 6.37 _ _ false
|
||||||
|
1 1 A_g 2 1 A_g (\mathrm{R};n \rightarrow 3s) 6.71 _ _ false
|
||||||
|
1 1 A_g 1 3 B_{3g} (\mathrm{V};n \rightarrow \pi^\star) 3.04 _ _ true
|
||||||
|
1 1 A_g 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.70 _ _ true
|
||||||
|
1 1 A_g 1 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.59 _ _ true
|
||||||
|
1 1 A_g 1 3 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 3.89 _ _ true
|
||||||
|
1 1 A_g 1 3 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4.55 _ _ true
|
||||||
|
1 1 A_g 2 3 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4.98 _ _ true
|
||||||
|
1 1 A_g 2 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.83 _ _ true
|
||||||
|
1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.01 _ _ true
|
||||||
29
static/data/abs/aza-naphthalene_CIS(D)_aug-cc-pVTZ.dat
Normal file
29
static/data/abs/aza-naphthalene_CIS(D)_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,29 @@
|
|||||||
|
# Molecule : Aza-naphthalene
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : CIS(D),aug-cc-pVTZ
|
||||||
|
# geom : CC3/cc-pVTZ
|
||||||
|
# article : QUEST5-1
|
||||||
|
|
||||||
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
|
1 1 A_g 1 1 B_{3g} (\mathrm{V};n \rightarrow \pi^\star) 3.36 _ _ false
|
||||||
|
1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.46 _ _ false
|
||||||
|
1 1 A_g 1 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 4.61 _ _ false
|
||||||
|
1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4.76 _ _ false
|
||||||
|
1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 5.13 _ _ false
|
||||||
|
1 1 A_g 2 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 4.87 _ _ true
|
||||||
|
1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.86 _ _ false
|
||||||
|
1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.08 _ _ true
|
||||||
|
1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.93 _ _ false
|
||||||
|
1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.90 _ _ false
|
||||||
|
1 1 A_g 2 1 A_g (\mathrm{R};n \rightarrow 3s) 6.11 _ _ false
|
||||||
|
1 1 A_g 1 3 B_{3g} (\mathrm{V};n \rightarrow \pi^\star) 3.13 _ _ true
|
||||||
|
1 1 A_g 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.99 _ _ true
|
||||||
|
1 1 A_g 1 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.19 _ _ true
|
||||||
|
1 1 A_g 1 3 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 4.03 _ _ true
|
||||||
|
1 1 A_g 1 3 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4.58 _ _ true
|
||||||
|
1 1 A_g 2 3 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4.80 _ _ true
|
||||||
|
1 1 A_g 2 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.06 _ _ true
|
||||||
|
1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.20 _ _ true
|
||||||
29
static/data/abs/aza-naphthalene_SCS-CC2_aug-cc-pVTZ.dat
Normal file
29
static/data/abs/aza-naphthalene_SCS-CC2_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,29 @@
|
|||||||
|
# Molecule : Aza-naphthalene
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : SCS-CC2,aug-cc-pVTZ
|
||||||
|
# geom :
|
||||||
|
# article : QUEST5-1
|
||||||
|
|
||||||
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
|
1 1 A_g 1 1 B_{3g} (\mathrm{V};n \rightarrow \pi^\star) 3.35 _ _ false
|
||||||
|
1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.34 _ _ false
|
||||||
|
1 1 A_g 1 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 4.55 _ _ false
|
||||||
|
1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4.74 _ _ false
|
||||||
|
1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 5.20 _ _ false
|
||||||
|
1 1 A_g 2 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 5.59 _ _ true
|
||||||
|
1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.68 _ _ false
|
||||||
|
1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.74 _ _ true
|
||||||
|
1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.88 _ _ false
|
||||||
|
1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 6.19 _ _ false
|
||||||
|
1 1 A_g 2 1 A_g (\mathrm{R};n \rightarrow 3s) 6.49 _ _ false
|
||||||
|
1 1 A_g 1 3 B_{3g} (\mathrm{V};n \rightarrow \pi^\star) 3.07 _ _ true
|
||||||
|
1 1 A_g 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.85 _ _ true
|
||||||
|
1 1 A_g 1 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.97 _ _ true
|
||||||
|
1 1 A_g 1 3 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 4.00 _ _ true
|
||||||
|
1 1 A_g 1 3 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4.59 _ _ true
|
||||||
|
1 1 A_g 2 3 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4.88 _ _ true
|
||||||
|
1 1 A_g 2 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.96 _ _ true
|
||||||
|
1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.13 _ _ true
|
||||||
@ -0,0 +1,29 @@
|
|||||||
|
# Molecule : Aza-naphthalene
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ
|
||||||
|
# geom : CC3/cc-pVTZ
|
||||||
|
# article : QUEST5-1
|
||||||
|
|
||||||
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
|
1 1 A_g 1 1 B_{3g} (\mathrm{V};n \rightarrow \pi^\star) 3.31 _ _ false
|
||||||
|
1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.09 _ _ false
|
||||||
|
1 1 A_g 1 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 4.44 _ _ false
|
||||||
|
1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4.65 _ _ false
|
||||||
|
1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 5.14 _ _ false
|
||||||
|
1 1 A_g 2 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 5.64 _ _ true
|
||||||
|
1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.53 _ _ false
|
||||||
|
1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.50 _ _ true
|
||||||
|
1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.64 _ _ false
|
||||||
|
1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 6.12 _ _ false
|
||||||
|
1 1 A_g 2 1 A_g (\mathrm{R};n \rightarrow 3s) 6.68 _ _ false
|
||||||
|
1 1 A_g 1 3 B_{3g} (\mathrm{V};n \rightarrow \pi^\star) 3.04 _ _ true
|
||||||
|
1 1 A_g 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.67 _ _ true
|
||||||
|
1 1 A_g 1 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.80 _ _ true
|
||||||
|
1 1 A_g 1 3 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 3.92 _ _ true
|
||||||
|
1 1 A_g 1 3 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4.49 _ _ true
|
||||||
|
1 1 A_g 2 3 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4.85 _ _ true
|
||||||
|
1 1 A_g 2 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.75 _ _ true
|
||||||
|
1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.02 _ _ true
|
||||||
@ -0,0 +1,29 @@
|
|||||||
|
# Molecule : Aza-naphthalene
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : SOS-ADC(2) [TM],aug-cc-pVTZ
|
||||||
|
# geom :
|
||||||
|
# article : QUEST5-1
|
||||||
|
|
||||||
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
|
1 1 A_g 1 1 B_{3g} (\mathrm{V};n \rightarrow \pi^\star) 3.55 _ _ false
|
||||||
|
1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.33 _ _ false
|
||||||
|
1 1 A_g 1 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 4.67 _ _ false
|
||||||
|
1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4.91 _ _ false
|
||||||
|
1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 5.40 _ _ false
|
||||||
|
1 1 A_g 2 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 5.93 _ _ true
|
||||||
|
1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.76 _ _ false
|
||||||
|
1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.72 _ _ true
|
||||||
|
1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.88 _ _ false
|
||||||
|
1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 6.39 _ _ false
|
||||||
|
1 1 A_g 2 1 A_g (\mathrm{R};n \rightarrow 3s) 6.87 _ _ false
|
||||||
|
1 1 A_g 1 3 B_{3g} (\mathrm{V};n \rightarrow \pi^\star) 3.36 _ _ true
|
||||||
|
1 1 A_g 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.86 _ _ true
|
||||||
|
1 1 A_g 1 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.96 _ _ true
|
||||||
|
1 1 A_g 1 3 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 4.12 _ _ true
|
||||||
|
1 1 A_g 1 3 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4.71 _ _ true
|
||||||
|
1 1 A_g 2 3 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 5.10 _ _ true
|
||||||
|
1 1 A_g 2 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.93 _ _ true
|
||||||
|
1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.21 _ _ true
|
||||||
29
static/data/abs/aza-naphthalene_SOS-CC2_aug-cc-pVTZ.dat
Normal file
29
static/data/abs/aza-naphthalene_SOS-CC2_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,29 @@
|
|||||||
|
# Molecule : Aza-naphthalene
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : SOS-CC2,aug-cc-pVTZ
|
||||||
|
# geom :
|
||||||
|
# article : QUEST5-1
|
||||||
|
|
||||||
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
|
1 1 A_g 1 1 B_{3g} (\mathrm{V};n \rightarrow \pi^\star) 3.52 _ _ false
|
||||||
|
1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.32 _ _ false
|
||||||
|
1 1 A_g 1 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 4.65 _ _ false
|
||||||
|
1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4.88 _ _ false
|
||||||
|
1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 5.38 _ _ false
|
||||||
|
1 1 A_g 2 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 5.87 _ _ true
|
||||||
|
1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.77 _ _ false
|
||||||
|
1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.77 _ _ true
|
||||||
|
1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.85 _ _ false
|
||||||
|
1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 6.37 _ _ false
|
||||||
|
1 1 A_g 2 1 A_g (\mathrm{R};n \rightarrow 3s) 6.76 _ _ false
|
||||||
|
1 1 A_g 1 3 B_{3g} (\mathrm{V};n \rightarrow \pi^\star) 3.24 _ _ true
|
||||||
|
1 1 A_g 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.86 _ _ true
|
||||||
|
1 1 A_g 1 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.97 _ _ true
|
||||||
|
1 1 A_g 1 3 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 4.11 _ _ true
|
||||||
|
1 1 A_g 1 3 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4.71 _ _ true
|
||||||
|
1 1 A_g 2 3 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 5.08 _ _ true
|
||||||
|
1 1 A_g 2 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.94 _ _ true
|
||||||
|
1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.22 _ _ true
|
||||||
29
static/data/abs/aza-naphthalene_TBE_aug-cc-pVTZ.dat
Normal file
29
static/data/abs/aza-naphthalene_TBE_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,29 @@
|
|||||||
|
# Molecule : Aza-naphthalene
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : TBE,aug-cc-pVTZ
|
||||||
|
# geom : CC3/cc-pVTZ
|
||||||
|
# article : QUEST5-1
|
||||||
|
|
||||||
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
|
1 1 A_g 1 1 B_{3g} (\mathrm{V};n \rightarrow \pi^\star) 3.14 88.5 _ false
|
||||||
|
1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.28 86.5 0.190 false
|
||||||
|
1 1 A_g 1 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 4.34 88.5 n.d. false
|
||||||
|
1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4.55 87.3 _ false
|
||||||
|
1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4.89 84.1 _ false
|
||||||
|
1 1 A_g 2 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 5.24 82.6 n.d. true
|
||||||
|
1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.34 83.1 _ false
|
||||||
|
1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.68 88.5 0.028 true
|
||||||
|
1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.80 85.3 _ false
|
||||||
|
1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.92 84.8 _ false
|
||||||
|
1 1 A_g 2 1 A_g (\mathrm{R};n \rightarrow 3s) 6.50 90.5 _ false
|
||||||
|
1 1 A_g 1 3 B_{3g} (\mathrm{V};n \rightarrow \pi^\star) 2.82 96.5 _ true
|
||||||
|
1 1 A_g 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.67 97.2 _ true
|
||||||
|
1 1 A_g 1 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.75 97.7 _ true
|
||||||
|
1 1 A_g 1 3 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 3.77 97.1 _ true
|
||||||
|
1 1 A_g 1 3 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4.34 48.0 _ true
|
||||||
|
1 1 A_g 2 3 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4.61 95.3 _ true
|
||||||
|
1 1 A_g 2 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.75 96.6 _ true
|
||||||
|
1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 4.87 96.6 _ true
|
||||||
23
static/data/abs/benzoquinone_ADC(2)_aug-cc-pVTZ.dat
Normal file
23
static/data/abs/benzoquinone_ADC(2)_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,23 @@
|
|||||||
|
# Molecule : Benzoquinone
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : ADC(2),aug-cc-pVTZ
|
||||||
|
# geom : CC3,aug-cc-pVTZ
|
||||||
|
# article : QUEST5-1
|
||||||
|
|
||||||
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
|
1 1 A_g 1 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 2.72 _ _ false
|
||||||
|
1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 2.84 _ _ false
|
||||||
|
1 1 A_g 1 1 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.73 _ _ true
|
||||||
|
1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.42 _ _ true
|
||||||
|
1 1 A_g 1 1 B_{3u} (\mathrm{V};n \rightarrow \pi^\star) 5.57 _ _ true
|
||||||
|
1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 5.71 _ _ false
|
||||||
|
1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 6.27 _ _ true
|
||||||
|
1 1 A_g 2 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 6.29 _ _ true
|
||||||
|
1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 7.20 _ _ false
|
||||||
|
1 1 A_g 1 3 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 2.42 _ _ false
|
||||||
|
1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 2.55 _ _ false
|
||||||
|
1 1 A_g 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.26 _ _ false
|
||||||
|
1 1 A_g 1 3 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 3.57 _ _ false
|
||||||
23
static/data/abs/benzoquinone_ADC(2.5)_aug-cc-pVTZ.dat
Normal file
23
static/data/abs/benzoquinone_ADC(2.5)_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,23 @@
|
|||||||
|
# Molecule : Benzoquinone
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : ADC(2.5),aug-cc-pVTZ
|
||||||
|
# geom : CC3,aug-cc-pVTZ
|
||||||
|
# article : QUEST5-1
|
||||||
|
|
||||||
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
|
1 1 A_g 1 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 2,82 _ _ false
|
||||||
|
1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 2,98 _ _ false
|
||||||
|
1 1 A_g 1 1 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 4,51 _ _ true
|
||||||
|
1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 5,44 _ _ true
|
||||||
|
1 1 A_g 1 1 B_{3u} (\mathrm{V};n \rightarrow \pi^\star) 5,58 _ _ true
|
||||||
|
1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 5,62 _ _ false
|
||||||
|
1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 6,17 _ _ true
|
||||||
|
1 1 A_g 2 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 6,26 _ _ true
|
||||||
|
1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 7,16 _ _ false
|
||||||
|
1 1 A_g 1 3 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 2,53 _ _ false
|
||||||
|
1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 2,70 _ _ false
|
||||||
|
1 1 A_g 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 3,05 _ _ false
|
||||||
|
1 1 A_g 1 3 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 3,35 _ _ false
|
||||||
23
static/data/abs/benzoquinone_ADC(3)_aug-cc-pVTZ.dat
Normal file
23
static/data/abs/benzoquinone_ADC(3)_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,23 @@
|
|||||||
|
# Molecule : Benzoquinone
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : ADC(3),aug-cc-pVTZ
|
||||||
|
# geom : CC3,aug-cc-pVTZ
|
||||||
|
# article : QUEST5-1
|
||||||
|
|
||||||
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
|
1 1 A_g 1 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 2.91 _ _ false
|
||||||
|
1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 3.12 _ _ false
|
||||||
|
1 1 A_g 1 1 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.29 _ _ true
|
||||||
|
1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.45 _ _ true
|
||||||
|
1 1 A_g 1 1 B_{3u} (\mathrm{V};n \rightarrow \pi^\star) 5.58 _ _ true
|
||||||
|
1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 5.53 _ _ false
|
||||||
|
1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 6.06 _ _ true
|
||||||
|
1 1 A_g 2 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 6.22 _ _ true
|
||||||
|
1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 7.12 _ _ false
|
||||||
|
1 1 A_g 1 3 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 2.63 _ _ false
|
||||||
|
1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 2.85 _ _ false
|
||||||
|
1 1 A_g 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 2.84 _ _ false
|
||||||
|
1 1 A_g 1 3 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 3.12 _ _ false
|
||||||
23
static/data/abs/benzoquinone_CC2_aug-cc-pVTZ.dat
Normal file
23
static/data/abs/benzoquinone_CC2_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,23 @@
|
|||||||
|
# Molecule : Benzoquinone
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : CC2,aug-cc-pVTZ
|
||||||
|
# geom : CC3,aug-cc-pVTZ
|
||||||
|
# article : QUEST5-1
|
||||||
|
|
||||||
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
|
1 1 A_g 1 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 2.82 _ _ false
|
||||||
|
1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 2.98 _ _ false
|
||||||
|
1 1 A_g 1 1 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.63 _ _ true
|
||||||
|
1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.57 _ _ true
|
||||||
|
1 1 A_g 1 1 B_{3u} (\mathrm{V};n \rightarrow \pi^\star) 5.60 _ _ true
|
||||||
|
1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 5.76 _ _ false
|
||||||
|
1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 6.32 _ _ true
|
||||||
|
1 1 A_g 2 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 6.37 _ _ true
|
||||||
|
1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 7.24 _ _ false
|
||||||
|
1 1 A_g 1 3 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 2.51 _ _ false
|
||||||
|
1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 2.68 _ _ false
|
||||||
|
1 1 A_g 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.30 _ _ false
|
||||||
|
1 1 A_g 1 3 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 3.55 _ _ false
|
||||||
24
static/data/abs/benzoquinone_CC3_aug-cc-pVTZ.dat
Normal file
24
static/data/abs/benzoquinone_CC3_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,24 @@
|
|||||||
|
# Molecule : Benzoquinone
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : CC3,aug-cc-pVTZ
|
||||||
|
# geom : CC3,aug-cc-pVTZ
|
||||||
|
# article : QUEST5-1
|
||||||
|
|
||||||
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
|
1 1 A_g 1 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 2.79 85.3 _ false
|
||||||
|
1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 2.94 84.1 _ false
|
||||||
|
1 1 A_g 1 1 A_g (\mathrm{V};double) 6.02 0.0 _ true
|
||||||
|
1 1 A_g 1 1 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.53 88.6 _ true
|
||||||
|
1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.58 88.4 0.471 true
|
||||||
|
1 1 A_g 1 1 B_{3u} (\mathrm{V};n \rightarrow \pi^\star) 5.75 79.8 0.001 true
|
||||||
|
1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 5.94 76.2 _ false
|
||||||
|
1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 6.27 74.8 _ true
|
||||||
|
1 1 A_g 2 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 6.34 83.5 _ true
|
||||||
|
1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 7.20 86.6 _ false
|
||||||
|
1 1 A_g 1 3 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 2.56 96.0 _ false
|
||||||
|
1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 2.71 95.6 _ false
|
||||||
|
1 1 A_g 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.14 97.7 _ false
|
||||||
|
1 1 A_g 1 3 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 3.44 97.9 _ false
|
||||||
20
static/data/abs/benzoquinone_CCCSDT-3_aug-cc-pVTZ.dat
Normal file
20
static/data/abs/benzoquinone_CCCSDT-3_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,20 @@
|
|||||||
|
# Molecule : Benzoquinone
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : CCCSDT-3,aug-cc-pVTZ
|
||||||
|
# geom : CC3,aug-cc-pVTZ
|
||||||
|
# article : QUEST5-1
|
||||||
|
|
||||||
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
|
1 1 A_g 1 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 2.89 _ _ false
|
||||||
|
1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 3.04 _ _ false
|
||||||
|
1 1 A_g 1 1 A_g (\mathrm{V};double) 6.85 _ _ true
|
||||||
|
1 1 A_g 1 1 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.62 _ _ true
|
||||||
|
1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.65 _ _ true
|
||||||
|
1 1 A_g 1 1 B_{3u} (\mathrm{V};n \rightarrow \pi^\star) 5.96 _ _ true
|
||||||
|
1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 6.18 _ _ false
|
||||||
|
1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 6.55 _ _ true
|
||||||
|
1 1 A_g 2 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 6.48 _ _ true
|
||||||
|
1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 7.31 _ _ false
|
||||||
23
static/data/abs/benzoquinone_CCSD(2)_aug-cc-pVTZ.dat
Normal file
23
static/data/abs/benzoquinone_CCSD(2)_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,23 @@
|
|||||||
|
# Molecule : Benzoquinone
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : CCSD(2),aug-cc-pVTZ
|
||||||
|
# geom : CC3,aug-cc-pVTZ
|
||||||
|
# article : QUEST5-1
|
||||||
|
|
||||||
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
|
1 1 A_g 1 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 3.24 _ _ false
|
||||||
|
1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 3.40 _ _ false
|
||||||
|
1 1 A_g 1 1 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 5.08 _ _ true
|
||||||
|
1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.96 _ _ true
|
||||||
|
1 1 A_g 1 1 B_{3u} (\mathrm{V};n \rightarrow \pi^\star) 6.44 _ _ true
|
||||||
|
1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 6.75 _ _ false
|
||||||
|
1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 7.27 _ _ true
|
||||||
|
1 1 A_g 2 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 6.83 _ _ true
|
||||||
|
1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 7.72 _ _ false
|
||||||
|
1 1 A_g 1 3 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 2.90 _ _ false
|
||||||
|
1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 3.05 _ _ false
|
||||||
|
1 1 A_g 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.39 _ _ false
|
||||||
|
1 1 A_g 1 3 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 3.66 _ _ false
|
||||||
19
static/data/abs/benzoquinone_CCSDR(3)_aug-cc-pVTZ.dat
Normal file
19
static/data/abs/benzoquinone_CCSDR(3)_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,19 @@
|
|||||||
|
# Molecule : Benzoquinone
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : CCSDR(3),aug-cc-pVTZ
|
||||||
|
# geom : CC3,aug-cc-pVTZ
|
||||||
|
# article : QUEST5-1
|
||||||
|
|
||||||
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
|
1 1 A_g 1 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 2.94 _ _ false
|
||||||
|
1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 3.10 _ _ false
|
||||||
|
1 1 A_g 1 1 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.64 _ _ true
|
||||||
|
1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.62 _ _ true
|
||||||
|
1 1 A_g 1 1 B_{3u} (\mathrm{V};n \rightarrow \pi^\star) 6.00 _ _ true
|
||||||
|
1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 6.25 _ _ false
|
||||||
|
1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 6.65 _ _ true
|
||||||
|
1 1 A_g 2 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 6.50 _ _ true
|
||||||
|
1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 7.32 _ _ false
|
||||||
23
static/data/abs/benzoquinone_CCSD_aug-cc-pVTZ.dat
Normal file
23
static/data/abs/benzoquinone_CCSD_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,23 @@
|
|||||||
|
# Molecule : Benzoquinone
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : CCSD,aug-cc-pVTZ
|
||||||
|
# geom : CC3,aug-cc-pVTZ
|
||||||
|
# article : QUEST5-1
|
||||||
|
|
||||||
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
|
1 1 A_g 1 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 3.13 _ _ false
|
||||||
|
1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 3.30 _ _ false
|
||||||
|
1 1 A_g 1 1 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.87 _ _ true
|
||||||
|
1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.87 _ _ true
|
||||||
|
1 1 A_g 1 1 B_{3u} (\mathrm{V};n \rightarrow \pi^\star) 6.44 _ _ true
|
||||||
|
1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 6.75 _ _ false
|
||||||
|
1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 7.17 _ _ true
|
||||||
|
1 1 A_g 2 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 6.73 _ _ true
|
||||||
|
1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 7.59 _ _ false
|
||||||
|
1 1 A_g 1 3 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 2.78 _ _ false
|
||||||
|
1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 2.94 _ _ false
|
||||||
|
1 1 A_g 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.09 _ _ false
|
||||||
|
1 1 A_g 1 3 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 3.46 _ _ false
|
||||||
23
static/data/abs/benzoquinone_CIS(D)_aug-cc-pVTZ.dat
Normal file
23
static/data/abs/benzoquinone_CIS(D)_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,23 @@
|
|||||||
|
# Molecule : Benzoquinone
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : CIS(D),aug-cc-pVTZ
|
||||||
|
# geom : CC3,aug-cc-pVTZ
|
||||||
|
# article : QUEST5-1
|
||||||
|
|
||||||
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
|
1 1 A_g 1 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 3.02 _ _ false
|
||||||
|
1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 3.18 _ _ false
|
||||||
|
1 1 A_g 1 1 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.89 _ _ true
|
||||||
|
1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.59 _ _ true
|
||||||
|
1 1 A_g 1 1 B_{3u} (\mathrm{V};n \rightarrow \pi^\star) 6.80 _ _ true
|
||||||
|
1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 6.55 _ _ false
|
||||||
|
1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 6.78 _ _ true
|
||||||
|
1 1 A_g 2 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 6.74 _ _ true
|
||||||
|
1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 7.23 _ _ false
|
||||||
|
1 1 A_g 1 3 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 2.74 _ _ false
|
||||||
|
1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 2.91 _ _ false
|
||||||
|
1 1 A_g 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.47 _ _ false
|
||||||
|
1 1 A_g 1 3 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 3.72 _ _ false
|
||||||
23
static/data/abs/benzoquinone_SCS-CC2_aug-cc-pVTZ.dat
Normal file
23
static/data/abs/benzoquinone_SCS-CC2_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,23 @@
|
|||||||
|
# Molecule : Benzoquinone
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : SCS-CC2,aug-cc-pVTZ
|
||||||
|
# geom : CC3,aug-cc-pVTZ
|
||||||
|
# article : QUEST5-1
|
||||||
|
|
||||||
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
|
1 1 A_g 1 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 3.15 _ _ false
|
||||||
|
1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 3.30 _ _ false
|
||||||
|
1 1 A_g 1 1 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.90 _ _ true
|
||||||
|
1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.83 _ _ true
|
||||||
|
1 1 A_g 1 1 B_{3u} (\mathrm{V};n \rightarrow \pi^\star) 6.20 _ _ true
|
||||||
|
1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 6.41 _ _ false
|
||||||
|
1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 6.86 _ _ true
|
||||||
|
1 1 A_g 2 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 6.77 _ _ true
|
||||||
|
1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 7.62 _ _ false
|
||||||
|
1 1 A_g 1 3 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 2.86 _ _ false
|
||||||
|
1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 3.02 _ _ false
|
||||||
|
1 1 A_g 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.36 _ _ false
|
||||||
|
1 1 A_g 1 3 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 3.68 _ _ false
|
||||||
@ -0,0 +1,23 @@
|
|||||||
|
# Molecule : Benzoquinone
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ
|
||||||
|
# geom : CC3,aug-cc-pVTZ
|
||||||
|
# article : QUEST5-1
|
||||||
|
|
||||||
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
|
1 1 A_g 1 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 2.95 _ _ false
|
||||||
|
1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 3.06 _ _ false
|
||||||
|
1 1 A_g 1 1 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.88 _ _ true
|
||||||
|
1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.59 _ _ true
|
||||||
|
1 1 A_g 1 1 B_{3u} (\mathrm{V};n \rightarrow \pi^\star) 6.17 _ _ true
|
||||||
|
1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 6.35 _ _ false
|
||||||
|
1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 6.80 _ _ true
|
||||||
|
1 1 A_g 2 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 6.67 _ _ true
|
||||||
|
1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 7.50 _ _ false
|
||||||
|
1 1 A_g 1 3 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 2.71 _ _ false
|
||||||
|
1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 2.83 _ _ false
|
||||||
|
1 1 A_g 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.22 _ _ false
|
||||||
|
1 1 A_g 1 3 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 3.60 _ _ false
|
||||||
23
static/data/abs/benzoquinone_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat
Normal file
23
static/data/abs/benzoquinone_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,23 @@
|
|||||||
|
# Molecule : Benzoquinone
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : SOS-ADC(2) [TM],aug-cc-pVTZ
|
||||||
|
# geom : CC3,aug-cc-pVTZ
|
||||||
|
# article : QUEST5-1
|
||||||
|
|
||||||
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
|
1 1 A_g 1 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 3.19 _ _ false
|
||||||
|
1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 3.31 _ _ false
|
||||||
|
1 1 A_g 1 1 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 5.08 _ _ true
|
||||||
|
1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.82 _ _ true
|
||||||
|
1 1 A_g 1 1 B_{3u} (\mathrm{V};n \rightarrow \pi^\star) 6.44 _ _ true
|
||||||
|
1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 6.64 _ _ false
|
||||||
|
1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 7.08 _ _ true
|
||||||
|
1 1 A_g 2 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 6.92 _ _ true
|
||||||
|
1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 7.74 _ _ false
|
||||||
|
1 1 A_g 1 3 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 2.93 _ _ false
|
||||||
|
1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 3.06 _ _ false
|
||||||
|
1 1 A_g 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.37 _ _ false
|
||||||
|
1 1 A_g 1 3 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 3.74 _ _ false
|
||||||
23
static/data/abs/benzoquinone_SOS-CC2_aug-cc-pVTZ.dat
Normal file
23
static/data/abs/benzoquinone_SOS-CC2_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,23 @@
|
|||||||
|
# Molecule : Benzoquinone
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : SOS-CC2,aug-cc-pVTZ
|
||||||
|
# geom : CC3,aug-cc-pVTZ
|
||||||
|
# article : QUEST5-1
|
||||||
|
|
||||||
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
|
1 1 A_g 1 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 3.30 _ _ false
|
||||||
|
1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 3.45 _ _ false
|
||||||
|
1 1 A_g 1 1 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 5.03 _ _ true
|
||||||
|
1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.96 _ _ true
|
||||||
|
1 1 A_g 1 1 B_{3u} (\mathrm{V};n \rightarrow \pi^\star) 6.50 _ _ true
|
||||||
|
1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 6.72 _ _ false
|
||||||
|
1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 7.14 _ _ true
|
||||||
|
1 1 A_g 2 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 6.96 _ _ true
|
||||||
|
1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 7.81 _ _ false
|
||||||
|
1 1 A_g 1 3 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 3.03 _ _ false
|
||||||
|
1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 3.19 _ _ false
|
||||||
|
1 1 A_g 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.39 _ _ false
|
||||||
|
1 1 A_g 1 3 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 3.73 _ _ false
|
||||||
18
static/data/abs/benzoquinone_STEOM-CCSD_aug-cc-pVTZ.dat
Normal file
18
static/data/abs/benzoquinone_STEOM-CCSD_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,18 @@
|
|||||||
|
# Molecule : Benzoquinone
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : STEOM-CCSD,aug-cc-pVTZ
|
||||||
|
# geom : CC3,aug-cc-pVTZ
|
||||||
|
# article : QUEST5-1
|
||||||
|
|
||||||
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
|
1 1 A_g 1 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 2.92 _ _ false
|
||||||
|
1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 3.08 _ _ false
|
||||||
|
1 1 A_g 1 1 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.62 _ _ true
|
||||||
|
1 1 A_g 1 1 B_{3u} (\mathrm{V};n \rightarrow \pi^\star) 6.22 _ _ true
|
||||||
|
1 1 A_g 1 3 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 2.64 _ _ false
|
||||||
|
1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 2.81 _ _ false
|
||||||
|
1 1 A_g 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 2.88 _ _ false
|
||||||
|
1 1 A_g 1 3 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 3.24 _ _ false
|
||||||
24
static/data/abs/benzoquinone_TBE_aug-cc-pVTZ.dat
Normal file
24
static/data/abs/benzoquinone_TBE_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,24 @@
|
|||||||
|
# Molecule : Benzoquinone
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : TBE,aug-cc-pVTZ
|
||||||
|
# geom : CC3,aug-cc-pVTZ
|
||||||
|
# article : QUEST5-1
|
||||||
|
|
||||||
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
|
1 1 A_g 1 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 2.82 85.3 _ false
|
||||||
|
1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 2.96 84.1 _ false
|
||||||
|
1 1 A_g 1 1 A_g (\mathrm{V};double) 4.57 0.0 _ true
|
||||||
|
1 1 A_g 1 1 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.58 88.6 _ true
|
||||||
|
1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.62 88.4 0.471 true
|
||||||
|
1 1 A_g 1 1 B_{3u} (\mathrm{V};n \rightarrow \pi^\star) 5.79 79.8 0.001 true
|
||||||
|
1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 5.95 76.2 _ false
|
||||||
|
1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 6.35 74.8 _ true
|
||||||
|
1 1 A_g 2 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 6.38 83.5 _ true
|
||||||
|
1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 7.22 86.6 _ false
|
||||||
|
1 1 A_g 1 3 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 2.58 96.0 _ false
|
||||||
|
1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 2.72 95.6 _ false
|
||||||
|
1 1 A_g 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.12 97.7 _ false
|
||||||
|
1 1 A_g 1 3 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 3.46 97.9 _ false
|
||||||
16
static/data/abs/cyclopentadienethione_ADC(2)_aug-cc-pVTZ.dat
Normal file
16
static/data/abs/cyclopentadienethione_ADC(2)_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,16 @@
|
|||||||
|
# Molecule : Cyclopentadienethione
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : ADC(2),aug-cc-pVTZ
|
||||||
|
# geom : CC3,aug-cc-pVTZ
|
||||||
|
# article : QUEST5-1
|
||||||
|
|
||||||
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
|
1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.62 _ _ false
|
||||||
|
1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 2.81 _ _ false
|
||||||
|
1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.85 _ _ false
|
||||||
|
1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.31 _ _ false
|
||||||
|
1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 1.99 _ _ false
|
||||||
|
1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 2.55 _ _ false
|
||||||
@ -0,0 +1,16 @@
|
|||||||
|
# Molecule : Cyclopentadienethione
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : ADC(2.5),aug-cc-pVTZ
|
||||||
|
# geom : CC3,aug-cc-pVTZ
|
||||||
|
# article : QUEST5-1
|
||||||
|
|
||||||
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
|
1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1,59 _ _ false
|
||||||
|
1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 2,51 _ _ false
|
||||||
|
1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4,70 _ _ false
|
||||||
|
1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1,32 _ _ false
|
||||||
|
1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 1,76 _ _ false
|
||||||
|
1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 2,37 _ _ false
|
||||||
19
static/data/abs/cyclopentadienethione_ADC(3)_aug-cc-pVTZ.dat
Normal file
19
static/data/abs/cyclopentadienethione_ADC(3)_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,19 @@
|
|||||||
|
# Molecule : Cyclopentadienethione
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : ADC(3),aug-cc-pVTZ
|
||||||
|
# geom : CC3,aug-cc-pVTZ
|
||||||
|
# article : QUEST5-1
|
||||||
|
|
||||||
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
|
1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.56 _ _ false
|
||||||
|
1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 2.21 _ _ false
|
||||||
|
1 1 A_1 1 1 B_1 (\mathrm{V};double) 2.34 _ _ true
|
||||||
|
1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.54 _ _ false
|
||||||
|
1 1 A_1 3 1 A_1 (\mathrm{V};double) 4.19 _ _ true
|
||||||
|
1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.32 _ _ false
|
||||||
|
1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 1.52 _ _ false
|
||||||
|
1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 2.18 _ _ false
|
||||||
|
1 1 A_1 1 3 B_1 (\mathrm{V};double) 2.35 _ _ true
|
||||||
16
static/data/abs/cyclopentadienethione_CC2_aug-cc-pVTZ.dat
Normal file
16
static/data/abs/cyclopentadienethione_CC2_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,16 @@
|
|||||||
|
# Molecule : Cyclopentadienethione
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : CC2,aug-cc-pVTZ
|
||||||
|
# geom : CC3,aug-cc-pVTZ
|
||||||
|
# article : QUEST5-1
|
||||||
|
|
||||||
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
|
1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.75 _ _ false
|
||||||
|
1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 2.75 _ _ false
|
||||||
|
1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.01 _ _ false
|
||||||
|
1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.41 _ _ false
|
||||||
|
1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 1.97 _ _ false
|
||||||
|
1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 2.60 _ _ false
|
||||||
19
static/data/abs/cyclopentadienethione_CC3_aug-cc-pVTZ.dat
Normal file
19
static/data/abs/cyclopentadienethione_CC3_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,19 @@
|
|||||||
|
# Molecule : Cyclopentadienethione
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : CC3,aug-cc-pVTZ
|
||||||
|
# geom : CC3,aug-cc-pVTZ
|
||||||
|
# article : QUEST5-1
|
||||||
|
|
||||||
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
|
1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.71 87.2 _ false
|
||||||
|
1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 2.62 85.3 0.000 false
|
||||||
|
1 1 A_1 1 1 B_1 (\mathrm{V};double) 4.40 1.1 0.000 true
|
||||||
|
1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.94 89.2 0.378 false
|
||||||
|
1 1 A_1 3 1 A_1 (\mathrm{V};double) 5.89 51.7 0.003 true
|
||||||
|
1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.47 97.0 _ false
|
||||||
|
1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 1.88 97.1 _ false
|
||||||
|
1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 2.52 98.1 _ false
|
||||||
|
1 1 A_1 1 3 B_1 (\mathrm{V};double) 4.39 4.2 _ true
|
||||||
@ -0,0 +1,13 @@
|
|||||||
|
# Molecule : Cyclopentadienethione
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : CCCSDT-3,aug-cc-pVTZ
|
||||||
|
# geom : CC3,aug-cc-pVTZ
|
||||||
|
# article : QUEST5-1
|
||||||
|
|
||||||
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
|
1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.75 _ _ false
|
||||||
|
1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 2.69 _ _ false
|
||||||
|
1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.99 _ _ false
|
||||||
@ -0,0 +1,16 @@
|
|||||||
|
# Molecule : Cyclopentadienethione
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : CCSD(2),aug-cc-pVTZ
|
||||||
|
# geom : CC3,aug-cc-pVTZ
|
||||||
|
# article : QUEST5-1
|
||||||
|
|
||||||
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
|
1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.68 _ _ false
|
||||||
|
1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.03 _ _ false
|
||||||
|
1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.02 _ _ false
|
||||||
|
1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.38 _ _ false
|
||||||
|
1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 2.07 _ _ false
|
||||||
|
1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 2.54 _ _ false
|
||||||
@ -0,0 +1,13 @@
|
|||||||
|
# Molecule : Cyclopentadienethione
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : CCSDR(3),aug-cc-pVTZ
|
||||||
|
# geom : CC3,aug-cc-pVTZ
|
||||||
|
# article : QUEST5-1
|
||||||
|
|
||||||
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
|
1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.73 _ _ false
|
||||||
|
1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 2.71 _ _ false
|
||||||
|
1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.96 _ _ false
|
||||||
16
static/data/abs/cyclopentadienethione_CCSD_aug-cc-pVTZ.dat
Normal file
16
static/data/abs/cyclopentadienethione_CCSD_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,16 @@
|
|||||||
|
# Molecule : Cyclopentadienethione
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : CCSD,aug-cc-pVTZ
|
||||||
|
# geom : CC3,aug-cc-pVTZ
|
||||||
|
# article : QUEST5-1
|
||||||
|
|
||||||
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
|
1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.84 _ _ false
|
||||||
|
1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 2.92 _ _ false
|
||||||
|
1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.11 _ _ false
|
||||||
|
1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.47 _ _ false
|
||||||
|
1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 1.78 _ _ false
|
||||||
|
1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 2.26 _ _ false
|
||||||
16
static/data/abs/cyclopentadienethione_CIS(D)_aug-cc-pVTZ.dat
Normal file
16
static/data/abs/cyclopentadienethione_CIS(D)_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,16 @@
|
|||||||
|
# Molecule : Cyclopentadienethione
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : CIS(D),aug-cc-pVTZ
|
||||||
|
# geom : CC3,aug-cc-pVTZ
|
||||||
|
# article : QUEST5-1
|
||||||
|
|
||||||
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
|
1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.71 _ _ false
|
||||||
|
1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 2.90 _ _ false
|
||||||
|
1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.01 _ _ false
|
||||||
|
1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.43 _ _ false
|
||||||
|
1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 2.15 _ _ false
|
||||||
|
1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 2.67 _ _ false
|
||||||
@ -0,0 +1,16 @@
|
|||||||
|
# Molecule : Cyclopentadienethione
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : SCS-CC2,aug-cc-pVTZ
|
||||||
|
# geom : CC3,aug-cc-pVTZ
|
||||||
|
# article : QUEST5-1
|
||||||
|
|
||||||
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
|
1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.89 _ _ false
|
||||||
|
1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 2.98 _ _ false
|
||||||
|
1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.11 _ _ false
|
||||||
|
1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.61 _ _ false
|
||||||
|
1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 2.14 _ _ false
|
||||||
|
1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 2.62 _ _ false
|
||||||
@ -0,0 +1,16 @@
|
|||||||
|
# Molecule : Cyclopentadienethione
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ
|
||||||
|
# geom : CC3,aug-cc-pVTZ
|
||||||
|
# article : QUEST5-1
|
||||||
|
|
||||||
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
|
1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.68 _ _ false
|
||||||
|
1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 2.93 _ _ false
|
||||||
|
1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.84 _ _ false
|
||||||
|
1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.47 _ _ false
|
||||||
|
1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 2.08 _ _ false
|
||||||
|
1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 2.48 _ _ false
|
||||||
@ -0,0 +1,16 @@
|
|||||||
|
# Molecule : Cyclopentadienethione
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : SOS-ADC(2) [TM],aug-cc-pVTZ
|
||||||
|
# geom : CC3,aug-cc-pVTZ
|
||||||
|
# article : QUEST5-1
|
||||||
|
|
||||||
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
|
1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.85 _ _ false
|
||||||
|
1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.11 _ _ false
|
||||||
|
1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.02 _ _ false
|
||||||
|
1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.62 _ _ false
|
||||||
|
1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 2.22 _ _ false
|
||||||
|
1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 2.60 _ _ false
|
||||||
@ -0,0 +1,16 @@
|
|||||||
|
# Molecule : Cyclopentadienethione
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : SOS-CC2,aug-cc-pVTZ
|
||||||
|
# geom : CC3,aug-cc-pVTZ
|
||||||
|
# article : QUEST5-1
|
||||||
|
|
||||||
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
|
1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.96 _ _ false
|
||||||
|
1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.09 _ _ false
|
||||||
|
1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.16 _ _ false
|
||||||
|
1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.71 _ _ false
|
||||||
|
1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 2.22 _ _ false
|
||||||
|
1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 2.63 _ _ false
|
||||||
@ -0,0 +1,15 @@
|
|||||||
|
# Molecule : Cyclopentadienethione
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : STEOM-CCSD,aug-cc-pVTZ
|
||||||
|
# geom : CC3,aug-cc-pVTZ
|
||||||
|
# article : QUEST5-1
|
||||||
|
|
||||||
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
|
1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.69 _ _ false
|
||||||
|
1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 2.76 _ _ false
|
||||||
|
1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.47 _ _ false
|
||||||
|
1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 1.78 _ _ false
|
||||||
|
1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 2.26 _ _ false
|
||||||
19
static/data/abs/cyclopentadienethione_TBE_aug-cc-pVTZ.dat
Normal file
19
static/data/abs/cyclopentadienethione_TBE_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,19 @@
|
|||||||
|
# Molecule : Cyclopentadienethione
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : TBE,aug-cc-pVTZ
|
||||||
|
# geom : CC3,aug-cc-pVTZ
|
||||||
|
# article : QUEST5-1
|
||||||
|
|
||||||
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
|
1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.70 87.2 _ false
|
||||||
|
1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 2.63 85.3 0.000 false
|
||||||
|
1 1 A_1 1 1 B_1 (\mathrm{V};double) 3.16 1.1 0.000 true
|
||||||
|
1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.96 89.2 0.378 false
|
||||||
|
1 1 A_1 3 1 A_1 (\mathrm{V};double) 5.43 51.7 0.003 true
|
||||||
|
1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.47 97.0 _ false
|
||||||
|
1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 1.88 97.1 _ false
|
||||||
|
1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 2.51 98.1 _ false
|
||||||
|
1 1 A_1 1 3 B_1 (\mathrm{V};double) 3.13 4.2 _ true
|
||||||
16
static/data/abs/cyclopentadienone_ADC(2)_aug-cc-pVTZ.dat
Normal file
16
static/data/abs/cyclopentadienone_ADC(2)_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,16 @@
|
|||||||
|
# Molecule : Cyclopentadienone
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : ADC(2),aug-cc-pVTZ
|
||||||
|
# geom : CC3,aug-cc-pVTZ
|
||||||
|
# article : QUEST5-1
|
||||||
|
|
||||||
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
|
1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.71 _ _ false
|
||||||
|
1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.63 _ _ false
|
||||||
|
1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.42 _ _ true
|
||||||
|
1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 2.36 _ _ false
|
||||||
|
1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.39 _ _ false
|
||||||
|
1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.27 _ _ false
|
||||||
16
static/data/abs/cyclopentadienone_ADC(2.5)_aug-cc-pVTZ.dat
Normal file
16
static/data/abs/cyclopentadienone_ADC(2.5)_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,16 @@
|
|||||||
|
# Molecule : Cyclopentadienone
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : ADC(2.5),aug-cc-pVTZ
|
||||||
|
# geom : CC3,aug-cc-pVTZ
|
||||||
|
# article : QUEST5-1
|
||||||
|
|
||||||
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
|
1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2,86 _ _ false
|
||||||
|
1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3,46 _ _ false
|
||||||
|
1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6,46 _ _ true
|
||||||
|
1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 2,17 _ _ false
|
||||||
|
1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2,53 _ _ false
|
||||||
|
1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4,08 _ _ false
|
||||||
19
static/data/abs/cyclopentadienone_ADC(3)_aug-cc-pVTZ.dat
Normal file
19
static/data/abs/cyclopentadienone_ADC(3)_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,19 @@
|
|||||||
|
# Molecule : Cyclopentadienone
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : ADC(3),aug-cc-pVTZ
|
||||||
|
# geom : CC3,aug-cc-pVTZ
|
||||||
|
# article : QUEST5-1
|
||||||
|
|
||||||
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
|
1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.01 _ _ false
|
||||||
|
1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.28 _ _ false
|
||||||
|
1 1 A_1 1 1 B_1 (\mathrm{V};double) 4.37 _ _ true
|
||||||
|
1 1 A_1 2 1 A_1 (\mathrm{V};double) 4.59 _ _ true
|
||||||
|
1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.50 _ _ true
|
||||||
|
1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 1.97 _ _ false
|
||||||
|
1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.67 _ _ false
|
||||||
|
1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 3.89 _ _ false
|
||||||
|
1 1 A_1 1 3 B_1 (\mathrm{V};double) 4.30 _ _ true
|
||||||
16
static/data/abs/cyclopentadienone_CC2_aug-cc-pVTZ.dat
Normal file
16
static/data/abs/cyclopentadienone_CC2_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,16 @@
|
|||||||
|
# Molecule : Cyclopentadienone
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : CC2,aug-cc-pVTZ
|
||||||
|
# geom : CC3,aug-cc-pVTZ
|
||||||
|
# article : QUEST5-1
|
||||||
|
|
||||||
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
|
1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.86 _ _ false
|
||||||
|
1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.58 _ _ false
|
||||||
|
1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.50 _ _ true
|
||||||
|
1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 2.34 _ _ false
|
||||||
|
1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.52 _ _ false
|
||||||
|
1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.31 _ _ false
|
||||||
19
static/data/abs/cyclopentadienone_CC3_aug-cc-pVTZ.dat
Normal file
19
static/data/abs/cyclopentadienone_CC3_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,19 @@
|
|||||||
|
# Molecule : Cyclopentadienone
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : CC3,aug-cc-pVTZ
|
||||||
|
# geom : CC3,aug-cc-pVTZ
|
||||||
|
# article : QUEST5-1
|
||||||
|
|
||||||
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
|
1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.94 88.5 _ false
|
||||||
|
1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.54 91.2 0.004 false
|
||||||
|
1 1 A_1 1 1 B_1 (\mathrm{V};double) 6.12 3.1 0.000 true
|
||||||
|
1 1 A_1 2 1 A_1 (\mathrm{V};double) 7.10 49.9 0.131 true
|
||||||
|
1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.21 73.6 0.090 true
|
||||||
|
1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 2.28 98.0 _ false
|
||||||
|
1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.64 96.9 _ false
|
||||||
|
1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.19 98.2 _ false
|
||||||
|
1 1 A_1 1 3 B_1 (\mathrm{V};double) 6.05 10.0 _ true
|
||||||
13
static/data/abs/cyclopentadienone_CCCSDT-3_aug-cc-pVTZ.dat
Normal file
13
static/data/abs/cyclopentadienone_CCCSDT-3_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,13 @@
|
|||||||
|
# Molecule : Cyclopentadienone
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : CCCSDT-3,aug-cc-pVTZ
|
||||||
|
# geom : CC3,aug-cc-pVTZ
|
||||||
|
# article : QUEST5-1
|
||||||
|
|
||||||
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
|
1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.99 _ _ false
|
||||||
|
1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.59 _ _ false
|
||||||
|
1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.33 _ _ true
|
||||||
16
static/data/abs/cyclopentadienone_CCSD(2)_aug-cc-pVTZ.dat
Normal file
16
static/data/abs/cyclopentadienone_CCSD(2)_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,16 @@
|
|||||||
|
# Molecule : Cyclopentadienone
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : CCSD(2),aug-cc-pVTZ
|
||||||
|
# geom : CC3,aug-cc-pVTZ
|
||||||
|
# article : QUEST5-1
|
||||||
|
|
||||||
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
|
1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.15 _ _ false
|
||||||
|
1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.87 _ _ false
|
||||||
|
1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.72 _ _ true
|
||||||
|
1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 2.43 _ _ false
|
||||||
|
1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.80 _ _ false
|
||||||
|
1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.31 _ _ false
|
||||||
13
static/data/abs/cyclopentadienone_CCSDR(3)_aug-cc-pVTZ.dat
Normal file
13
static/data/abs/cyclopentadienone_CCSDR(3)_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,13 @@
|
|||||||
|
# Molecule : Cyclopentadienone
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : CCSDR(3),aug-cc-pVTZ
|
||||||
|
# geom : CC3,aug-cc-pVTZ
|
||||||
|
# article : QUEST5-1
|
||||||
|
|
||||||
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
|
1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.99 _ _ false
|
||||||
|
1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.60 _ _ false
|
||||||
|
1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.40 _ _ true
|
||||||
16
static/data/abs/cyclopentadienone_CCSD_aug-cc-pVTZ.dat
Normal file
16
static/data/abs/cyclopentadienone_CCSD_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,16 @@
|
|||||||
|
# Molecule : Cyclopentadienone
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : CCSD,aug-cc-pVTZ
|
||||||
|
# geom : CC3,aug-cc-pVTZ
|
||||||
|
# article : QUEST5-1
|
||||||
|
|
||||||
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
|
1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.12 _ _ false
|
||||||
|
1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.77 _ _ false
|
||||||
|
1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.68 _ _ true
|
||||||
|
1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 2.28 _ _ false
|
||||||
|
1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.75 _ _ false
|
||||||
|
1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.13 _ _ false
|
||||||
16
static/data/abs/cyclopentadienone_CIS(D)_aug-cc-pVTZ.dat
Normal file
16
static/data/abs/cyclopentadienone_CIS(D)_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,16 @@
|
|||||||
|
# Molecule : Cyclopentadienone
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : CIS(D),aug-cc-pVTZ
|
||||||
|
# geom : CC3,aug-cc-pVTZ
|
||||||
|
# article : QUEST5-1
|
||||||
|
|
||||||
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
|
1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.96 _ _ false
|
||||||
|
1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.74 _ _ false
|
||||||
|
1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.58 _ _ true
|
||||||
|
1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 2.50 _ _ false
|
||||||
|
1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.67 _ _ false
|
||||||
|
1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.42 _ _ false
|
||||||
16
static/data/abs/cyclopentadienone_SCS-CC2_aug-cc-pVTZ.dat
Normal file
16
static/data/abs/cyclopentadienone_SCS-CC2_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,16 @@
|
|||||||
|
# Molecule : Cyclopentadienone
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : SCS-CC2,aug-cc-pVTZ
|
||||||
|
# geom : CC3,aug-cc-pVTZ
|
||||||
|
# article : QUEST5-1
|
||||||
|
|
||||||
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
|
1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.14 _ _ false
|
||||||
|
1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.81 _ _ false
|
||||||
|
1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.74 _ _ true
|
||||||
|
1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 2.50 _ _ false
|
||||||
|
1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.83 _ _ false
|
||||||
|
1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.31 _ _ false
|
||||||
@ -0,0 +1,16 @@
|
|||||||
|
# Molecule : Cyclopentadienone
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ
|
||||||
|
# geom : CC3,aug-cc-pVTZ
|
||||||
|
# article : QUEST5-1
|
||||||
|
|
||||||
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
|
1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.91 _ _ false
|
||||||
|
1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.76 _ _ false
|
||||||
|
1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.56 _ _ true
|
||||||
|
1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 2.44 _ _ false
|
||||||
|
1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.66 _ _ false
|
||||||
|
1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.16 _ _ false
|
||||||
@ -0,0 +1,16 @@
|
|||||||
|
# Molecule : Cyclopentadienone
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : SOS-ADC(2) [TM],aug-cc-pVTZ
|
||||||
|
# geom : CC3,aug-cc-pVTZ
|
||||||
|
# article : QUEST5-1
|
||||||
|
|
||||||
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
|
1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.14 _ _ false
|
||||||
|
1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.94 _ _ false
|
||||||
|
1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.78 _ _ true
|
||||||
|
1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 2.57 _ _ false
|
||||||
|
1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.87 _ _ false
|
||||||
|
1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.28 _ _ false
|
||||||
16
static/data/abs/cyclopentadienone_SOS-CC2_aug-cc-pVTZ.dat
Normal file
16
static/data/abs/cyclopentadienone_SOS-CC2_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,16 @@
|
|||||||
|
# Molecule : Cyclopentadienone
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : SOS-CC2,aug-cc-pVTZ
|
||||||
|
# geom : CC3,aug-cc-pVTZ
|
||||||
|
# article : QUEST5-1
|
||||||
|
|
||||||
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
|
1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.27 _ _ false
|
||||||
|
1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.93 _ _ false
|
||||||
|
1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.87 _ _ true
|
||||||
|
1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 2.57 _ _ false
|
||||||
|
1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.99 _ _ false
|
||||||
|
1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.31 _ _ false
|
||||||
15
static/data/abs/cyclopentadienone_STEOM-CCSD_aug-cc-pVTZ.dat
Normal file
15
static/data/abs/cyclopentadienone_STEOM-CCSD_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,15 @@
|
|||||||
|
# Molecule : Cyclopentadienone
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : STEOM-CCSD,aug-cc-pVTZ
|
||||||
|
# geom : CC3,aug-cc-pVTZ
|
||||||
|
# article : QUEST5-1
|
||||||
|
|
||||||
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
|
1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.92 _ _ false
|
||||||
|
1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.55 _ _ false
|
||||||
|
1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 2.11 _ _ false
|
||||||
|
1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.57 _ _ false
|
||||||
|
1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 3.95 _ _ false
|
||||||
19
static/data/abs/cyclopentadienone_TBE_aug-cc-pVTZ.dat
Normal file
19
static/data/abs/cyclopentadienone_TBE_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,19 @@
|
|||||||
|
# Molecule : Cyclopentadienone
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : TBE,aug-cc-pVTZ
|
||||||
|
# geom : CC3,aug-cc-pVTZ
|
||||||
|
# article : QUEST5-1
|
||||||
|
|
||||||
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
|
1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.94 88.5 _ false
|
||||||
|
1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.58 91.2 0.004 false
|
||||||
|
1 1 A_1 1 1 B_1 (\mathrm{V};double) 5.02 3.1 0.000 true
|
||||||
|
1 1 A_1 2 1 A_1 (\mathrm{V};double) 6.00 49.9 0.131 true
|
||||||
|
1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.09 73.6 0.090 true
|
||||||
|
1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 2.29 98.0 _ false
|
||||||
|
1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.65 96.9 _ false
|
||||||
|
1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.19 98.2 _ false
|
||||||
|
1 1 A_1 1 3 B_1 (\mathrm{V};double) 4.91 10.0 _ true
|
||||||
18
static/data/abs/diazirine_ADC(2)_aug-cc-pVTZ.dat
Normal file
18
static/data/abs/diazirine_ADC(2)_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,18 @@
|
|||||||
|
# Molecule : Diazirine
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : ADC(2),aug-cc-pVTZ
|
||||||
|
# geom :
|
||||||
|
# article : QUEST5-1
|
||||||
|
|
||||||
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
|
1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.21 _ _ true
|
||||||
|
1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow 3p) 7.47 _ _ true
|
||||||
|
1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 7.33 _ _ true
|
||||||
|
1 1 A_1 2 1 A_1 (\mathrm{R};\pi \rightarrow 3p) 7.87 _ _ false
|
||||||
|
1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.55 _ _ false
|
||||||
|
1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.32 _ _ false
|
||||||
|
1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 6.27 _ _ false
|
||||||
|
1 1 A_1 1 3 A_1 (\mathrm{R};\pi \rightarrow 3p) 6.77 _ _ true
|
||||||
18
static/data/abs/diazirine_ADC(2.5)_aug-cc-pVTZ.dat
Normal file
18
static/data/abs/diazirine_ADC(2.5)_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,18 @@
|
|||||||
|
# Molecule : Diazirine
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : ADC(2.5),aug-cc-pVTZ
|
||||||
|
# geom :
|
||||||
|
# article : QUEST5-1
|
||||||
|
|
||||||
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
|
1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4,02 _ _ true
|
||||||
|
1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow 3p) 7,24 _ _ true
|
||||||
|
1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 7,34 _ _ true
|
||||||
|
1 1 A_1 2 1 A_1 (\mathrm{R};\pi \rightarrow 3p) 7,92 _ _ false
|
||||||
|
1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3,38 _ _ false
|
||||||
|
1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4,99 _ _ false
|
||||||
|
1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 6,04 _ _ false
|
||||||
|
1 1 A_1 1 3 A_1 (\mathrm{R};\pi \rightarrow 3p) 6,73 _ _ true
|
||||||
18
static/data/abs/diazirine_ADC(3)_aug-cc-pVTZ.dat
Normal file
18
static/data/abs/diazirine_ADC(3)_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,18 @@
|
|||||||
|
# Molecule : Diazirine
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : ADC(3),aug-cc-pVTZ
|
||||||
|
# geom :
|
||||||
|
# article : QUEST5-1
|
||||||
|
|
||||||
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
|
1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.82 _ _ true
|
||||||
|
1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow 3p) 7.00 _ _ true
|
||||||
|
1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 7.34 _ _ true
|
||||||
|
1 1 A_1 2 1 A_1 (\mathrm{R};\pi \rightarrow 3p) 7.97 _ _ false
|
||||||
|
1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.20 _ _ false
|
||||||
|
1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.65 _ _ false
|
||||||
|
1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 5.80 _ _ false
|
||||||
|
1 1 A_1 1 3 A_1 (\mathrm{R};\pi \rightarrow 3p) 6.68 _ _ true
|
||||||
18
static/data/abs/diazirine_CC2_aug-cc-pVTZ.dat
Normal file
18
static/data/abs/diazirine_CC2_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,18 @@
|
|||||||
|
# Molecule : Diazirine
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : CC2,aug-cc-pVTZ
|
||||||
|
# geom :
|
||||||
|
# article : QUEST5-1
|
||||||
|
|
||||||
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
|
1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.2 _ _ true
|
||||||
|
1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow 3p) 7.45 _ _ true
|
||||||
|
1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 7.26 _ _ true
|
||||||
|
1 1 A_1 2 1 A_1 (\mathrm{R};\pi \rightarrow 3p) 7.81 _ _ false
|
||||||
|
1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.55 _ _ false
|
||||||
|
1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.33 _ _ false
|
||||||
|
1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 6.28 _ _ false
|
||||||
|
1 1 A_1 1 3 A_1 (\mathrm{R};\pi \rightarrow 3p) 6.75 _ _ true
|
||||||
18
static/data/abs/diazirine_CC3_aug-cc-pVTZ.dat
Normal file
18
static/data/abs/diazirine_CC3_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,18 @@
|
|||||||
|
# Molecule : Diazirine
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : CC3,aug-cc-pVTZ
|
||||||
|
# geom :
|
||||||
|
# article : QUEST5-1
|
||||||
|
|
||||||
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
|
1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.11 92.5 0.002 true
|
||||||
|
1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow 3p) 7.31 90.9 _ true
|
||||||
|
1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 7.45 93.5 0.000 true
|
||||||
|
1 1 A_1 2 1 A_1 (\mathrm{R};\pi \rightarrow 3p) 8.04 93.8 0.132 false
|
||||||
|
1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.51 98.2 _ false
|
||||||
|
1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.05 98.8 _ false
|
||||||
|
1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 6.13 98.3 _ false
|
||||||
|
1 1 A_1 1 3 A_1 (\mathrm{R};\pi \rightarrow 3p) 6.83 98.4 _ true
|
||||||
14
static/data/abs/diazirine_CCCSDT-3_aug-cc-pVTZ.dat
Normal file
14
static/data/abs/diazirine_CCCSDT-3_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,14 @@
|
|||||||
|
# Molecule : Diazirine
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : CCCSDT-3,aug-cc-pVTZ
|
||||||
|
# geom :
|
||||||
|
# article : QUEST5-1
|
||||||
|
|
||||||
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
|
1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.12 _ _ true
|
||||||
|
1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow 3p) 7.32 _ _ true
|
||||||
|
1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 7.46 _ _ true
|
||||||
|
1 1 A_1 2 1 A_1 (\mathrm{R};\pi \rightarrow 3p) 8.05 _ _ false
|
||||||
18
static/data/abs/diazirine_CCSD(2)_aug-cc-pVTZ.dat
Normal file
18
static/data/abs/diazirine_CCSD(2)_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,18 @@
|
|||||||
|
# Molecule : Diazirine
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : CCSD(2),aug-cc-pVTZ
|
||||||
|
# geom :
|
||||||
|
# article : QUEST5-1
|
||||||
|
|
||||||
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
|
1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.28 _ _ true
|
||||||
|
1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow 3p) 7.52 _ _ true
|
||||||
|
1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 7.67 _ _ true
|
||||||
|
1 1 A_1 2 1 A_1 (\mathrm{R};\pi \rightarrow 3p) 8.22 _ _ false
|
||||||
|
1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.61 _ _ false
|
||||||
|
1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.29 _ _ false
|
||||||
|
1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 6.28 _ _ false
|
||||||
|
1 1 A_1 1 3 A_1 (\mathrm{R};\pi \rightarrow 3p) 6.96 _ _ true
|
||||||
14
static/data/abs/diazirine_CCSDR(3)_aug-cc-pVTZ.dat
Normal file
14
static/data/abs/diazirine_CCSDR(3)_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,14 @@
|
|||||||
|
# Molecule : Diazirine
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : CCSDR(3),aug-cc-pVTZ
|
||||||
|
# geom :
|
||||||
|
# article : QUEST5-1
|
||||||
|
|
||||||
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
|
1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.12 _ _ true
|
||||||
|
1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow 3p) 7.33 _ _ true
|
||||||
|
1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 7.47 _ _ true
|
||||||
|
1 1 A_1 2 1 A_1 (\mathrm{R};\pi \rightarrow 3p) 8.05 _ _ false
|
||||||
18
static/data/abs/diazirine_CCSD_aug-cc-pVTZ.dat
Normal file
18
static/data/abs/diazirine_CCSD_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,18 @@
|
|||||||
|
# Molecule : Diazirine
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : CCSD,aug-cc-pVTZ
|
||||||
|
# geom :
|
||||||
|
# article : QUEST5-1
|
||||||
|
|
||||||
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
|
1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.18 _ _ true
|
||||||
|
1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow 3p) 7.39 _ _ true
|
||||||
|
1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 7.55 _ _ true
|
||||||
|
1 1 A_1 2 1 A_1 (\mathrm{R};\pi \rightarrow 3p) 8.11 _ _ false
|
||||||
|
1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.53 _ _ false
|
||||||
|
1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.03 _ _ false
|
||||||
|
1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 6.17 _ _ false
|
||||||
|
1 1 A_1 1 3 A_1 (\mathrm{R};\pi \rightarrow 3p) 6.81 _ _ true
|
||||||
18
static/data/abs/diazirine_CIS(D)_aug-cc-pVTZ.dat
Normal file
18
static/data/abs/diazirine_CIS(D)_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,18 @@
|
|||||||
|
# Molecule : Diazirine
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : CIS(D),aug-cc-pVTZ
|
||||||
|
# geom :
|
||||||
|
# article : QUEST5-1
|
||||||
|
|
||||||
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
|
1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.28 _ _ true
|
||||||
|
1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow 3p) 7.74 _ _ true
|
||||||
|
1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 7.94 _ _ true
|
||||||
|
1 1 A_1 2 1 A_1 (\mathrm{R};\pi \rightarrow 3p) 7.91 _ _ false
|
||||||
|
1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.63 _ _ false
|
||||||
|
1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.55 _ _ false
|
||||||
|
1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 6.44 _ _ false
|
||||||
|
1 1 A_1 1 3 A_1 (\mathrm{R};\pi \rightarrow 3p) 6.97 _ _ true
|
||||||
18
static/data/abs/diazirine_SCS-CC2_aug-cc-pVTZ.dat
Normal file
18
static/data/abs/diazirine_SCS-CC2_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,18 @@
|
|||||||
|
# Molecule : Diazirine
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : SCS-CC2,aug-cc-pVTZ
|
||||||
|
# geom :
|
||||||
|
# article : QUEST5-1
|
||||||
|
|
||||||
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
|
1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.28 _ _ true
|
||||||
|
1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow 3p) 7.52 _ _ true
|
||||||
|
1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 7.51 _ _ true
|
||||||
|
1 1 A_1 2 1 A_1 (\mathrm{R};\pi \rightarrow 3p) 8.03 _ _ false
|
||||||
|
1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.70 _ _ false
|
||||||
|
1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.29 _ _ false
|
||||||
|
1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 6.44 _ _ false
|
||||||
|
1 1 A_1 1 3 A_1 (\mathrm{R};\pi \rightarrow 3p) 6.89 _ _ true
|
||||||
@ -0,0 +1,18 @@
|
|||||||
|
# Molecule : Diazirine
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ
|
||||||
|
# geom :
|
||||||
|
# article : QUEST5-1
|
||||||
|
|
||||||
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
|
1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.14 _ _ true
|
||||||
|
1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow 3p) 7.39 _ _ true
|
||||||
|
1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 7.58 _ _ true
|
||||||
|
1 1 A_1 2 1 A_1 (\mathrm{R};\pi \rightarrow 3p) 8.07 _ _ false
|
||||||
|
1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.60 _ _ false
|
||||||
|
1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.14 _ _ false
|
||||||
|
1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 6.37 _ _ false
|
||||||
|
1 1 A_1 1 3 A_1 (\mathrm{R};\pi \rightarrow 3p) 6.85 _ _ true
|
||||||
18
static/data/abs/diazirine_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat
Normal file
18
static/data/abs/diazirine_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,18 @@
|
|||||||
|
# Molecule : Diazirine
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : SOS-ADC(2) [TM],aug-cc-pVTZ
|
||||||
|
# geom :
|
||||||
|
# article : QUEST5-1
|
||||||
|
|
||||||
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
|
1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.33 _ _ true
|
||||||
|
1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow 3p) 7.58 _ _ true
|
||||||
|
1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 7.72 _ _ true
|
||||||
|
1 1 A_1 2 1 A_1 (\mathrm{R};\pi \rightarrow 3p) 8.22 _ _ false
|
||||||
|
1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.76 _ _ false
|
||||||
|
1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.25 _ _ false
|
||||||
|
1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 6.52 _ _ false
|
||||||
|
1 1 A_1 1 3 A_1 (\mathrm{R};\pi \rightarrow 3p) 6.99 _ _ true
|
||||||
18
static/data/abs/diazirine_SOS-CC2_aug-cc-pVTZ.dat
Normal file
18
static/data/abs/diazirine_SOS-CC2_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,18 @@
|
|||||||
|
# Molecule : Diazirine
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : SOS-CC2,aug-cc-pVTZ
|
||||||
|
# geom :
|
||||||
|
# article : QUEST5-1
|
||||||
|
|
||||||
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
|
1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.33 _ _ true
|
||||||
|
1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow 3p) 7.56 _ _ true
|
||||||
|
1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 7.63 _ _ true
|
||||||
|
1 1 A_1 2 1 A_1 (\mathrm{R};\pi \rightarrow 3p) 8.14 _ _ false
|
||||||
|
1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.77 _ _ false
|
||||||
|
1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.25 _ _ false
|
||||||
|
1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 6.52 _ _ false
|
||||||
|
1 1 A_1 1 3 A_1 (\mathrm{R};\pi \rightarrow 3p) 6.95 _ _ true
|
||||||
18
static/data/abs/diazirine_STEOM-CCSD_aug-cc-pVTZ.dat
Normal file
18
static/data/abs/diazirine_STEOM-CCSD_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,18 @@
|
|||||||
|
# Molecule : Diazirine
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : STEOM-CCSD,aug-cc-pVTZ
|
||||||
|
# geom :
|
||||||
|
# article : QUEST5-1
|
||||||
|
|
||||||
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
|
1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.03 _ _ true
|
||||||
|
1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow 3p) 7.01 _ _ true
|
||||||
|
1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 7.48 _ _ true
|
||||||
|
1 1 A_1 2 1 A_1 (\mathrm{R};\pi \rightarrow 3p) 8.06 _ _ false
|
||||||
|
1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.46 _ _ false
|
||||||
|
1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.78 _ _ false
|
||||||
|
1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 5.89 _ _ false
|
||||||
|
1 1 A_1 1 3 A_1 (\mathrm{R};\pi \rightarrow 3p) 6.7 _ _ true
|
||||||
18
static/data/abs/diazirine_TBE_aug-cc-pVTZ.dat
Normal file
18
static/data/abs/diazirine_TBE_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,18 @@
|
|||||||
|
# Molecule : Diazirine
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : TBE,aug-cc-pVTZ
|
||||||
|
# geom :
|
||||||
|
# article : QUEST5-1
|
||||||
|
|
||||||
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
|
1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) _ 92.5 0.002 false
|
||||||
|
1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow 3p) _ 90.9 _ false
|
||||||
|
1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) _ 93.5 0.000 false
|
||||||
|
1 1 A_1 2 1 A_1 (\mathrm{R};\pi \rightarrow 3p) 8.03 93.8 0.132 false
|
||||||
|
1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.49 98.2 _ false
|
||||||
|
1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.06 98.8 _ false
|
||||||
|
1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 6.12 98.3 _ false
|
||||||
|
1 1 A_1 1 3 A_1 (\mathrm{R};\pi \rightarrow 3p) _ 98.4 _ false
|
||||||
16
static/data/abs/hexatriene_ADC(2)_aug-cc-pVTZ.dat
Normal file
16
static/data/abs/hexatriene_ADC(2)_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,16 @@
|
|||||||
|
# Molecule : Hexatriene
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : ADC(2),aug-cc-pVTZ
|
||||||
|
# geom : CC3,aug-cc-pVTZ
|
||||||
|
# article : QUEST5-1
|
||||||
|
|
||||||
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
|
1 1 A_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.16 _ _ false
|
||||||
|
1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.53 _ _ true
|
||||||
|
1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 5.77 _ _ false
|
||||||
|
1 1 A_g 1 1 B_g (\mathrm{R};\pi \rightarrow 3p) 5.91 _ _ false
|
||||||
|
1 1 A_g 1 3 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 2.85 _ _ false
|
||||||
|
1 1 A_g 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 4.45 _ _ false
|
||||||
16
static/data/abs/hexatriene_ADC(2.5)_aug-cc-pVTZ.dat
Normal file
16
static/data/abs/hexatriene_ADC(2.5)_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,16 @@
|
|||||||
|
# Molecule : Hexatriene
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : ADC(2.5),aug-cc-pVTZ
|
||||||
|
# geom : CC3,aug-cc-pVTZ
|
||||||
|
# article : QUEST5-1
|
||||||
|
|
||||||
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
|
1 1 A_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 5,14 _ _ false
|
||||||
|
1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5,60 _ _ true
|
||||||
|
1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 5,66 _ _ false
|
||||||
|
1 1 A_g 1 1 B_g (\mathrm{R};\pi \rightarrow 3p) 5,81 _ _ false
|
||||||
|
1 1 A_g 1 3 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 2,65 _ _ false
|
||||||
|
1 1 A_g 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 4,26 _ _ false
|
||||||
16
static/data/abs/hexatriene_ADC(3)_aug-cc-pVTZ.dat
Normal file
16
static/data/abs/hexatriene_ADC(3)_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,16 @@
|
|||||||
|
# Molecule : Hexatriene
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : ADC(3),aug-cc-pVTZ
|
||||||
|
# geom : CC3,aug-cc-pVTZ
|
||||||
|
# article : QUEST5-1
|
||||||
|
|
||||||
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
|
1 1 A_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.12 _ _ false
|
||||||
|
1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 4.66 _ _ true
|
||||||
|
1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 5.55 _ _ false
|
||||||
|
1 1 A_g 1 1 B_g (\mathrm{R};\pi \rightarrow 3p) 5.70 _ _ false
|
||||||
|
1 1 A_g 1 3 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 2.44 _ _ false
|
||||||
|
1 1 A_g 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 4.07 _ _ false
|
||||||
16
static/data/abs/hexatriene_CC2_aug-cc-pVTZ.dat
Normal file
16
static/data/abs/hexatriene_CC2_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,16 @@
|
|||||||
|
# Molecule : Hexatriene
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : CC2,aug-cc-pVTZ
|
||||||
|
# geom : CC3,aug-cc-pVTZ
|
||||||
|
# article : QUEST5-1
|
||||||
|
|
||||||
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
|
1 1 A_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.21 _ _ false
|
||||||
|
1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.46 _ _ true
|
||||||
|
1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 5.70 _ _ false
|
||||||
|
1 1 A_g 1 1 B_g (\mathrm{R};\pi \rightarrow 3p) 5.84 _ _ false
|
||||||
|
1 1 A_g 1 3 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 2.84 _ _ false
|
||||||
|
1 1 A_g 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 4.46 _ _ false
|
||||||
16
static/data/abs/hexatriene_CC3_aug-cc-pVTZ.dat
Normal file
16
static/data/abs/hexatriene_CC3_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,16 @@
|
|||||||
|
# Molecule : Hexatriene
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : CC3,aug-cc-pVTZ
|
||||||
|
# geom : CC3,aug-cc-pVTZ
|
||||||
|
# article : QUEST5-1
|
||||||
|
|
||||||
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
|
1 1 A_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.34 92.2 1.115 false
|
||||||
|
1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.75 65.3 _ true
|
||||||
|
1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 5.78 93.6 0.009 false
|
||||||
|
1 1 A_g 1 1 B_g (\mathrm{R};\pi \rightarrow 3p) 5.86 93.5 _ false
|
||||||
|
1 1 A_g 1 3 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 2.73 97.9 _ false
|
||||||
|
1 1 A_g 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 4.36 98.3 _ false
|
||||||
14
static/data/abs/hexatriene_CCCSDT-3_aug-cc-pVTZ.dat
Normal file
14
static/data/abs/hexatriene_CCCSDT-3_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,14 @@
|
|||||||
|
# Molecule : Hexatriene
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : CCCSDT-3,aug-cc-pVTZ
|
||||||
|
# geom : CC3,aug-cc-pVTZ
|
||||||
|
# article : QUEST5-1
|
||||||
|
|
||||||
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
|
1 1 A_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.36 _ _ false
|
||||||
|
1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.91 _ _ true
|
||||||
|
1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 5.80 _ _ false
|
||||||
|
1 1 A_g 1 1 B_g (\mathrm{R};\pi \rightarrow 3p) 5.94 _ _ false
|
||||||
16
static/data/abs/hexatriene_CCSD(2)_aug-cc-pVTZ.dat
Normal file
16
static/data/abs/hexatriene_CCSD(2)_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,16 @@
|
|||||||
|
# Molecule : Hexatriene
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : CCSD(2),aug-cc-pVTZ
|
||||||
|
# geom : CC3,aug-cc-pVTZ
|
||||||
|
# article : QUEST5-1
|
||||||
|
|
||||||
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
|
1 1 A_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.41 _ _ false
|
||||||
|
1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.65 _ _ true
|
||||||
|
1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 5.95 _ _ false
|
||||||
|
1 1 A_g 1 1 B_g (\mathrm{R};\pi \rightarrow 3p) 6.09 _ _ false
|
||||||
|
1 1 A_g 1 3 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 2.83 _ _ false
|
||||||
|
1 1 A_g 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 4.36 _ _ false
|
||||||
14
static/data/abs/hexatriene_CCSDR(3)_aug-cc-pVTZ.dat
Normal file
14
static/data/abs/hexatriene_CCSDR(3)_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,14 @@
|
|||||||
|
# Molecule : Hexatriene
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : CCSDR(3),aug-cc-pVTZ
|
||||||
|
# geom : CC3,aug-cc-pVTZ
|
||||||
|
# article : QUEST5-1
|
||||||
|
|
||||||
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
|
1 1 A_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.33 _ _ false
|
||||||
|
1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.14 _ _ true
|
||||||
|
1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 5.79 _ _ false
|
||||||
|
1 1 A_g 1 1 B_g (\mathrm{R};\pi \rightarrow 3p) 5.93 _ _ false
|
||||||
16
static/data/abs/hexatriene_CCSD_aug-cc-pVTZ.dat
Normal file
16
static/data/abs/hexatriene_CCSD_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,16 @@
|
|||||||
|
# Molecule : Hexatriene
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : CCSD,aug-cc-pVTZ
|
||||||
|
# geom : CC3,aug-cc-pVTZ
|
||||||
|
# article : QUEST5-1
|
||||||
|
|
||||||
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
|
1 1 A_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.47 _ _ false
|
||||||
|
1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.57 _ _ true
|
||||||
|
1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 5.85 _ _ false
|
||||||
|
1 1 A_g 1 1 B_g (\mathrm{R};\pi \rightarrow 3p) 6.00 _ _ false
|
||||||
|
1 1 A_g 1 3 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 2.68 _ _ false
|
||||||
|
1 1 A_g 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 4.32 _ _ false
|
||||||
16
static/data/abs/hexatriene_CIS(D)_aug-cc-pVTZ.dat
Normal file
16
static/data/abs/hexatriene_CIS(D)_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,16 @@
|
|||||||
|
# Molecule : Hexatriene
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : CIS(D),aug-cc-pVTZ
|
||||||
|
# geom : CC3,aug-cc-pVTZ
|
||||||
|
# article : QUEST5-1
|
||||||
|
|
||||||
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
|
1 1 A_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.31 _ _ false
|
||||||
|
1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.77 _ _ true
|
||||||
|
1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 5.80 _ _ false
|
||||||
|
1 1 A_g 1 1 B_g (\mathrm{R};\pi \rightarrow 3p) 5.94 _ _ false
|
||||||
|
1 1 A_g 1 3 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 2.98 _ _ false
|
||||||
|
1 1 A_g 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 4.53 _ _ false
|
||||||
16
static/data/abs/hexatriene_SCS-CC2_aug-cc-pVTZ.dat
Normal file
16
static/data/abs/hexatriene_SCS-CC2_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,16 @@
|
|||||||
|
# Molecule : Hexatriene
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : SCS-CC2,aug-cc-pVTZ
|
||||||
|
# geom : CC3,aug-cc-pVTZ
|
||||||
|
# article : QUEST5-1
|
||||||
|
|
||||||
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
|
1 1 A_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.37 _ _ false
|
||||||
|
1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.70 _ _ true
|
||||||
|
1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 5.88 _ _ false
|
||||||
|
1 1 A_g 1 1 B_g (\mathrm{R};\pi \rightarrow 3p) 6.05 _ _ false
|
||||||
|
1 1 A_g 1 3 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 2.93 _ _ false
|
||||||
|
1 1 A_g 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 4.44 _ _ false
|
||||||
@ -0,0 +1,16 @@
|
|||||||
|
# Molecule : Hexatriene
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ
|
||||||
|
# geom : CC3,aug-cc-pVTZ
|
||||||
|
# article : QUEST5-1
|
||||||
|
|
||||||
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
|
1 1 A_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.23 _ _ false
|
||||||
|
1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.68 _ _ true
|
||||||
|
1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 5.93 _ _ false
|
||||||
|
1 1 A_g 1 1 B_g (\mathrm{R};\pi \rightarrow 3p) 6.10 _ _ false
|
||||||
|
1 1 A_g 1 3 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 2.86 _ _ false
|
||||||
|
1 1 A_g 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 4.32 _ _ false
|
||||||
16
static/data/abs/hexatriene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat
Normal file
16
static/data/abs/hexatriene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,16 @@
|
|||||||
|
# Molecule : Hexatriene
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : SOS-ADC(2) [TM],aug-cc-pVTZ
|
||||||
|
# geom : CC3,aug-cc-pVTZ
|
||||||
|
# article : QUEST5-1
|
||||||
|
|
||||||
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
|
1 1 A_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.40 _ _ false
|
||||||
|
1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.84 _ _ true
|
||||||
|
1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 6.03 _ _ false
|
||||||
|
1 1 A_g 1 1 B_g (\mathrm{R};\pi \rightarrow 3p) 6.20 _ _ false
|
||||||
|
1 1 A_g 1 3 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 2.98 _ _ false
|
||||||
|
1 1 A_g 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 4.43 _ _ false
|
||||||
16
static/data/abs/hexatriene_SOS-CC2_aug-cc-pVTZ.dat
Normal file
16
static/data/abs/hexatriene_SOS-CC2_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,16 @@
|
|||||||
|
# Molecule : Hexatriene
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : SOS-CC2,aug-cc-pVTZ
|
||||||
|
# geom : CC3,aug-cc-pVTZ
|
||||||
|
# article : QUEST5-1
|
||||||
|
|
||||||
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
|
1 1 A_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.45 _ _ false
|
||||||
|
1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.82 _ _ true
|
||||||
|
1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 5.98 _ _ false
|
||||||
|
1 1 A_g 1 1 B_g (\mathrm{R};\pi \rightarrow 3p) 6.16 _ _ false
|
||||||
|
1 1 A_g 1 3 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 2.98 _ _ false
|
||||||
|
1 1 A_g 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 4.43 _ _ false
|
||||||
14
static/data/abs/hexatriene_STEOM-CCSD_aug-cc-pVTZ.dat
Normal file
14
static/data/abs/hexatriene_STEOM-CCSD_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,14 @@
|
|||||||
|
# Molecule : Hexatriene
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : STEOM-CCSD,aug-cc-pVTZ
|
||||||
|
# geom : CC3,aug-cc-pVTZ
|
||||||
|
# article : QUEST5-1
|
||||||
|
|
||||||
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||||
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||||
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
|
1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 5.90 _ _ false
|
||||||
|
1 1 A_g 1 1 B_g (\mathrm{R};\pi \rightarrow 3p) 6.01 _ _ false
|
||||||
|
1 1 A_g 1 3 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 2.53 _ _ false
|
||||||
|
1 1 A_g 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 4.26 _ _ false
|
||||||
Some files were not shown because too many files have changed in this diff Show More
Loading…
Reference in New Issue
Block a user