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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg30-Aug-2018SP_MECP_III_tripletBesora, MariaGaussian; 09; EM64L-G09RevD.01Single point StructureUBP866-31g(d); sdd-1038.07588453; Eh
thumbnail.jpeg30-Aug-2018SP_MECP_VIII_tripletBesora, MariaGaussian; 09; EM64L-G09RevD.01Single point StructureUBP866-31g(d); sdd-1386.11441752; Eh
thumbnail.jpeg30-Aug-2018SP_MECP_VIII_singletBesora, MariaGaussian; 09; EM64L-G09RevD.01Single point StructureRBP866-31g(d); sdd-1386.11442410; Eh
thumbnail.jpeg30-Aug-2018SP_MECP_III_singletBesora, MariaGaussian; 09; EM64L-G09RevD.01Single point StructureRBP866-31g(d); sdd-1038.07588574; Eh
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.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
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