1. Universitat Rovira i Virgili

Browsing by Subject Polyoxometalates

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Showing results 26 to 45 of 103 < previous   next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
Login required15-Nov-2016Facing-K-gasLang, Zhong Lingvasp; 5.3.5; 31Mar14 (build Feb 19 2015 11:02:36) complexGeometry optimization---769.10130560; eV
Login required15-Nov-2016Facing-K-solLang, Zhong Lingvasp; 5.3.5; 31Mar14 (build Feb 19 2015 11:02:36) complexGeometry optimization---775.14754492; eV
Login required15-Nov-2016Facing-solLang, Zhong Lingvasp; 5.3.5; 31Mar14 (build Feb 19 2015 11:02:36) complexGeometry optimization---775.01509331; eV
thumbnail.jpeg29-Sep-2020KSiBOD_CH2Cl2Masip, AlbertADF; 2017Single pointBP86TZP-
thumbnail.jpeg29-Sep-2020KSiBOD_MeCNMasip, AlbertADF; 2017Single pointBP86TZP-
thumbnail.jpeg17-Oct-2017pom1_1Sole, AlbertGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP--5751.10527399; Eh
thumbnail.jpeg17-Oct-2017pom1_2Sole, AlbertGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP--5751.17149045; Eh
thumbnail.jpeg17-Oct-2017pom1_3Sole, AlbertGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP--5751.19262679; Eh
thumbnail.jpeg17-Oct-2017pom1_4Sole, AlbertGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP--5751.14050323; Eh
thumbnail.jpeg17-Oct-2017pom1_5Sole, AlbertGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP--5751.13259707; Eh
thumbnail.jpeg17-Oct-2017pom1_6Sole, AlbertGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP--5751.14871761; Eh
thumbnail.jpeg17-Oct-2017pom2_1Sole, AlbertGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP--5751.14738637; Eh
thumbnail.jpeg17-Oct-2017pom2_2Sole, AlbertGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP--5751.14416347; Eh
thumbnail.jpeg17-Oct-2017pom2_3Sole, AlbertGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP--5751.14416347; Eh
thumbnail.jpeg17-Oct-2017pom2_4Sole, AlbertGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP--5751.14558778; Eh
thumbnail.jpeg17-Oct-2017pom2_5Sole, AlbertGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP--5751.15534709; Eh
thumbnail.jpeg17-Oct-2017pom2_6Sole, AlbertGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP--5751.13415150; Eh
Login required15-Nov-2016s4-gasLang, Zhong Lingvasp; 5.3.5; 31Mar14 (build Feb 19 2015 11:02:36) complexGeometry optimization---768.81659083; eV
Login required15-Nov-2016s4-k-gasLang, Zhong Lingvasp; 5.3.5; 31Mar14 (build Feb 19 2015 11:02:36) complexGeometry optimization---769.19422457; eV
Login required15-Nov-2016S4-k-solLang, Zhong Lingvasp; 5.3.5; 31Mar14 (build Feb 19 2015 11:02:36) complexGeometry optimization---775.85138437; eV
Showing results 26 to 45 of 103 < previous   next >