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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg19-May-2016Ag2O-vacancyGarcía, Rodrigovasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complexGeometry optimization---335.03055947; eV
thumbnail.jpeg19-Apr-2018AgOAcFunes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureRB97D6-311++G**-374.471442736; Eh
thumbnail.jpeg19-Apr-2018AgOAc_dimFunes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureRB97D6-311++G**-749.016808176; Eh
thumbnail.jpeg19-May-2016AgOx_Ag(111)-2HGarcía, Rodrigovasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complexFrequencies---194.77313910; eV
thumbnail.jpeg19-May-2016AgOx_Ag(111)-H2OGarcía, Rodrigovasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complexGeometry optimization---194.44029098; eV
thumbnail.jpeg19-May-2016AgOx_Ag(111)-pa+2HGarcía, Rodrigovasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complexFrequencies---249.54110745; eV
thumbnail.jpeg19-May-2016AgOx_Ag(111)-ts3García, Rodrigovasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complexGeometry optimization---193.89510415; eV
thumbnail.jpeg19-May-2016AgOx_Ag(111)-vacGarcía, Rodrigovasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complexGeometry optimization---179.56190866; eV
thumbnail.jpeg19-May-2016AgOx_Ag-ac+HGarcía, Rodrigovasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complexFrequencies---248.25962268; eV
thumbnail.jpeg19-May-2016AgOx_Ag-acetolGarcía, Rodrigovasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complexGeometry optimization---248.44739862; eV
thumbnail.jpeg19-May-2016AgOx_Ag-cleanGarcía, Rodrigovasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complexGeometry optimization---185.05502566; eV
thumbnail.jpeg19-May-2016AgOx_Ag-ts1García, Rodrigovasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complexGeometry optimization---248.07448792; eV
thumbnail.jpeg19-May-2016AgOx_Ag-ts2García, Rodrigovasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complexGeometry optimization---247.44746095; eV
thumbnail.jpeg15-Aug-2020/AIMD 4R-ox-U-initialDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-onlyAb-Initio Molecular DynamicsDFT--1030.45955670; eV
thumbnail.jpeg15-Aug-2020/AIMD 4R-red-300-R-finalDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-onlyAb-Initio Molecular DynamicsDFT--1795.73036397; eV
thumbnail.jpeg15-Aug-2020/AIMD 4R-red-500-finalDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-onlyAb-Initio Molecular DynamicsDFT--
thumbnail.jpeg15-Aug-2020/AIMD 4R-red-500-R-finalDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-onlyAb-Initio Molecular DynamicsDFT--1788.59312355; eV
thumbnail.jpeg16-Feb-2021/AIMD AIMD-au-H2O-0-2000-fsDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-onlyAb-Initio Molecular DynamicsDFT--1400.62315152; eV
thumbnail.jpeg16-Feb-2021/AIMD AIMD-au-H2O-CO2-0-1000fsDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-onlyAb-Initio Molecular DynamicsDFT--1424.25364991; eV
thumbnail.jpeg16-Feb-2021/AIMD AIMD-au-H2O-Cs-0-2000-fsDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-onlyAb-Initio Molecular DynamicsDFT--1402.49819078; eV