1. Institute of Chemical Research of Catalonia

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg12-Feb-2019sa-NiRe-1212García Muelas, Rodrigovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--280.16788604; eV
thumbnail.jpeg8-May-2017Ru-7-03García Muelas, Rodrigovasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complexImproved Dimer Method---342.17910288; eV
thumbnail.jpeg29-Feb-2016Int3b-cis-transGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB97D36-311G**-3793.32062288; Eh
thumbnail.jpeg28-Nov-2017ol-RhRe-0111García Muelas, Rodrigovasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexGeometry optimization---403.95123110; eV
Login required19-Mar-2026/Nb Nb04O12-1H-iso-0Buils, JordiADF; 2019Geometry optimizationPBETZP-5.59811846; Eh
thumbnail.jpeg17-Oct-2017/Solvation/h2o ELi, Qiangvasp; 5.3.3; 18Dez12 (build Jun 22 2017 15:26:47) complexGeometry optimization---260.58984275; eV
thumbnail.jpeg17-Oct-2017/Solvation/h2o G5Li, Qiangvasp; 5.3.3; 18Dez12 (build Jun 22 2017 15:26:47) complexN/A---169.50396606; eV
thumbnail.jpeg17-Oct-2017/Solvation/h2o G1Li, Qiangvasp; 5.3.3; 18Dez12 (build Jun 22 2017 15:26:47) complexN/A---154.39093738; eV
thumbnail.jpeg17-Oct-2017/Solvation/h2o G6Li, Qiangvasp; 5.3.3; 18Dez12 (build Jun 22 2017 15:26:47) complexN/A---162.53974271; eV
thumbnail.jpeg17-Oct-2017/Solvation/h2o phenolLi, Qiangvasp; 5.3.3; 18Dez12 (build Jun 22 2017 15:26:47) complexN/A---83.21644958; eV
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