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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg9-Nov-2018/water//water complexes aq-bpinptf5singleteBesora, MariaGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-31+g*; sdd-873.0421189; Eh
thumbnail.jpeg9-Nov-2018/noDisp/complexes sin-fenilomemno3Besora, MariaGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-31+g*; sdd-676.127259; Eh
thumbnail.jpeg9-Nov-2018/vacuum/complexes fenilno2niph3Besora, MariaGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-31+g*; sdd-950.316695779; Eh
thumbnail.jpeg9-Nov-2018/vacuum/complexes sime3zrome3Besora, MariaGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-31+g*; sdd-801.920356526; Eh
thumbnail.jpeg9-Nov-2018/vacuum/complexes hptph3Besora, MariaGaussian; 09; EM64L-G09RevD.01Single point TSRB3LYP6-31+g*; sdd-463.194847676; Eh
thumbnail.jpeg8-Nov-2018/water/complexes aq-fenilometicl3Besora, MariaGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-31+g*; sdd-1785.3406729; Eh
thumbnail.jpeg8-Nov-2018/water/complexes aq-piridinaticl3Besora, MariaGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-31+g*; sdd-1687.3017044; Eh
thumbnail.jpeg9-Nov-2018/water//water complexes aq-ch3-tame4piramBesora, MariaGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-31+g*; sdd-256.586237; Eh
thumbnail.jpeg9-Nov-2018/noDisp/complexes sin-nhcalcl3Besora, MariaGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-31+g*-1849.4917522; Eh
thumbnail.jpeg8-Nov-2018/water/complexes aq-xek_newfixBesora, MariaGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYPsdd-43.7977133; Eh
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