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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg2-May-2019INT1Besora, MariaGaussian; 09; EM64L-G09RevA.02Geometry optimization MinimumRB3LYP--3177.65954179; Eh
thumbnail.jpeg2-May-2019INT3noaBesora, MariaGaussian; 09; EM64L-G09RevA.02Geometry optimization MinimumRB3LYP--2756.80792841; Eh
thumbnail.jpeg2-May-2019INT1noaBesora, MariaGaussian; 09; EM64L-G09RevA.02Geometry optimization MinimumRB3LYP--2756.80628508; Eh
thumbnail.jpeg2-May-2019H2OBesora, MariaGaussian; 09; EM64L-G09RevA.02Geometry optimization MinimumRB3LYP--76.4089533236; Eh
thumbnail.jpeg2-May-2019INT5noaBesora, MariaGaussian; 09; AM64L-G09RevB.01Geometry optimization MinimumRB3LYP--2680.39005809; Eh
thumbnail.jpeg2-May-2019INT9Besora, MariaGaussian; 09; EM64L-G09RevA.02Geometry optimization MinimumRB3LYP--3101.24187895; Eh
thumbnail.jpeg2-May-2019INT5Besora, MariaGaussian; 09; EM64L-G09RevA.02Geometry optimization MinimumRB3LYP--3101.23415469; Eh
thumbnail.jpeg2-May-2019catalyst_H2OBesora, MariaGaussian; 09; EM64L-G09RevA.02Geometry optimization MinimumRB3LYP--2024.97317164; Eh
thumbnail.jpeg2-May-2019INT4noaBesora, MariaGaussian; 09; EM64L-G09RevA.02Geometry optimization MinimumRB3LYP--2680.38656520; Eh
thumbnail.jpeg2-May-2019INT3Besora, MariaGaussian; 09; EM64L-G09RevA.02Geometry optimization MinimumRB3LYP--3177.66599070; Eh
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