1. Institute of Chemical Research of Catalonia

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg7-Apr-2019/Catalytic_cycle_1 I6Anti_Si_Up_Trans_1VDW_complexFianchini, MauroGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumRM062X--2278.29056926; Eh
thumbnail.jpeg7-Apr-2019/Catalytic_cycle_1 I3Syn_Si_Up_Trans_1VDW_complexFianchini, MauroGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumRM062X--2278.25264802; Eh
thumbnail.jpeg2-May-2019INT3_m06spBesora, MariaGaussian; 09; EM64L-G09RevA.02Single point StructureRM062X--3176.7381856; Eh
thumbnail.jpeg2-May-2019INT2_m06spBesora, MariaGaussian; 09; EM64L-G09RevA.02Single point StructureRM062X--3176.7438689; Eh
thumbnail.jpeg2-May-2019INT1_m06spBesora, MariaGaussian; 09; EM64L-G09RevA.02Single point StructureRM062X--3176.7435794; Eh
thumbnail.jpeg2-May-2019INT2Besora, MariaGaussian; 09; EM64L-G09RevA.02Geometry optimization MinimumRB3LYP--3177.67387630; Eh
thumbnail.jpeg2-May-2019INT3Besora, MariaGaussian; 09; EM64L-G09RevA.02Geometry optimization MinimumRB3LYP--3177.66599070; Eh
thumbnail.jpeg2-May-2019acid_m06spBesora, MariaGaussian; 09; EM64L-G09RevA.02Single point StructureRM06--420.5522016; Eh
thumbnail.jpeg2-May-2019acidBesora, MariaGaussian; 09; EM64L-G09RevA.02Geometry optimization MinimumRB3LYP--420.822148679; Eh
thumbnail.jpeg2-May-2019catalyst_H2O_m06spBesora, MariaGaussian; 09; EM64L-G09RevA.02Single point StructureRM062X--2024.4089164; Eh
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