Full metadata record
DC FieldValueLanguage
cml.program.namevaspen
cml.program.version5.4.4en
cml.program.other18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexen
cml.methodDFTen
cml.shelltypeClosed shellen
cml.energy.value-221.21883939en
cml.energy.unitseVen
cml.formula.genericCH3BrPt36en
cml.calculationtypeFrequenciesen
cml.hassolventfalseen
cml.hasvibrationalfrequenciestrueen
cml.numberofjobs1en
cml.hasmolecularorbitalsfalseen
cml.formula.smilesC1[Br-2][Pt]2345[Pt]6789%10[Pt]%11[Pt]6%12%13%14[Pt]6%15%16[Pt]%17%18%19%20%21[Pt]%22%23%24[Pt]%25%26%27%28[Pt]%29[Pt]%25%30%31%32[Pt]%25%33%34[Pt]6%17%35%36%37[Pt]%256%17%38%39[Pt]%25%40%41%42%43[Pt]%44[Pt]%45%46%47[Pt]%48%49[Pt]%50%51[Pt]%52%53[Pt]%50%48%45%54%55%56[Pt]1%522%45%48%50[Pt]712%52[Pt]%22%187%57%58[Pt]%15%1218%19%18[Pt]329%25%4518%12%15%19[Pt]%11%134%10%40[Pt]%16%14%41%3561[Pt]%20%367%17%1881234[Pt]%23%33%26%30%21%376[Pt]%24%27%571789[Pt]%29%28%311[Pt]%51%497%10%11[Pt]%34%321%38682[Pt]%46%10%42%39%54%123([Pt]%44%475%43%55%48%15)[Pt]%53%52%11%58%56%509%194en
cml.formula.smilesC1[Br-2][Pt]2345[Pt]6789%10[Pt]%11[Pt]6%12%13%14[Pt]6%15%16[Pt]%17%18%19%20%21[Pt]%22%23%24[Pt]%25%26%27%28[Pt]%29[Pt]%25%30%31%32[Pt]%25%33%34[Pt]6%17%35%36%37[Pt]%256%17%38%39[Pt]%25%40%41%42%43[Pt]%44[Pt]%45%46%47[Pt]%48%49[Pt]%50%51[Pt]%52%53[Pt]%50%48%45%54%55%56[Pt]1%522%45%48%50[Pt]712%52[Pt]%22%187%57%58[Pt]%15%1218%19%18[Pt]329%25%4518%12%15%19[Pt]%11%134%10%40[Pt]%16%14%41%3561[Pt]%20%367%17%1881234[Pt]%23%33%26%30%21%376[Pt]%24%27%571789[Pt]%29%28%311[Pt]%51%497%10%11[Pt]%34%321%38682[Pt]%46%10%42%39%54%123([Pt]%44%475%43%55%48%15)[Pt]%53%52%11%58%56%509%194en
cml.formula.smilesC1[Br-2][Pt]2345[Pt]6789%10[Pt]%11[Pt]6%12%13%14[Pt]6%15%16[Pt]%17%18%19%20%21[Pt]%22%23%24[Pt]%25%26%27%28[Pt]%29[Pt]%25%30%31%32[Pt]%25%33%34[Pt]6%17%35%36%37[Pt]%256%17%38%39[Pt]%25%40%41%42%43[Pt]%44[Pt]%45%46%47[Pt]%48%49[Pt]%50%51[Pt]%52%53[Pt]%50%48%45%54%55%56[Pt]1%522%45%48%50[Pt]712%52[Pt]%22%187%57%58[Pt]%15%1218%19%18[Pt]329%25%4518%12%15%19[Pt]%11%134%10%40[Pt]%16%14%41%3561[Pt]%20%367%17%1881234[Pt]%23%33%26%30%21%376[Pt]%24%27%571789[Pt]%29%28%311[Pt]%51%497%10%11[Pt]%34%321%38682[Pt]%46%10%42%39%54%123([Pt]%44%475%43%55%48%15)[Pt]%53%52%11%58%56%509%194en
dc.contributor.authorGarcia, Sergio Pablo-
dc.contributor.otherInstitute of Chemical Research of Cataloniaen
dc.date.accessioned2020-01-24T11:30:13Z-
dc.date.accessioned2020-02-17T17:40:47Z-
dc.date.available2020-02-17T16:06:15Z-
dc.date.available2020-02-17T17:40:47Z-
dc.date.created2020-01-24T12:30:12.405+01:00-
dc.date.issued2020-01-24T12:30:12.405+01:00-
dc.identifier.urihttps://www.iochem-bd.org//handle/10/218377-
dc.descriptionR3-
dc.publisherInstitute of Chemical Research of Catalonia-
dc.relationOriginal title: Performance of Metal-Catalyzed Hydrodebromination of Dibromomethane Analyzed by Descriptors Derived from Statistical Learning DOI: 10.1021/acscatal.0c00679 Journal: ACS Catal.*
dc.relation.ispartofhttp://dx.doi.org/10.19061/iochem-bd-1-150-
dc.rightsCC BY 4.0 (c) Institute of Chemical Research of Catalonia, 2020-
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/-
dc.title/ts_freq/Pt R3-
dc.typedataset-
dc.date.updated2020-01-24T11:30:13Z-
Appears in Collections:CH2Br2_Hydrodebromination

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Manuscript title: Performance of Metal-Catalyzed Hydrodebromination of Dibromomethane Analyzed by Descriptors Derived from Statistical Learning

Journal: ACS Catal.

DOI: 10.1021/acscatal.0c00679



Please use this identifier to cite or link to this item: https://www.iochem-bd.org//handle/10/218377

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