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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg3-Oct-2019wat_set_Brpdpph32Besora, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUB3LYP6-31+G(D,P) SDD GEN-4772.13274687; Eh
thumbnail.jpeg3-Oct-2019wat_set_Brpdpph3cisBesora, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUB3LYP6-31+G(D,P) SDD GEN-3735.76392258; Eh
thumbnail.jpeg3-Oct-2019wat_set_MeBesora, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUB3LYP6-31+G(D,P) GEN-39.8471784708; Eh
thumbnail.jpeg3-Oct-2019wat_set_PhBesora, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUB3LYP6-31+G(D,P) GEN-231.577879224; Eh
thumbnail.jpeg26-Nov-2019WaterGarcĂ­a Muelas, Rodrigovasp; 5.3.2; 13Sep12 (build Oct 24 2012 13:28:27) complexGeometry optimizationDFT--14.21877278; eV
thumbnail.jpeg9-Nov-2018/water//water complexes aq-bpinalcl3Besora, MariaGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-31+g*-1877.4308632; Eh
thumbnail.jpeg9-Nov-2018/water//water complexes aq-bpinauph3Besora, MariaGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-31+g*; sdd-732.9953249; Eh
thumbnail.jpeg9-Nov-2018/water//water complexes aq-bpinconh35Besora, MariaGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-31+g*; sdd-682.5356091; Eh
thumbnail.jpeg9-Nov-2018/water//water complexes aq-bpincro3Besora, MariaGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-31+g*; sdd-566.9143371; Eh
thumbnail.jpeg9-Nov-2018/water//water complexes aq-bpincunh33Besora, MariaGaussian; 09; EM64L-G09RevD.01Single point StructureUB3LYP6-31+g*; sdd-620.9752456; Eh
thumbnail.jpeg9-Nov-2018/water//water complexes aq-bpinfecl2sextupBesora, MariaGaussian; 09; EM64L-G09RevD.01Single point StructureUB3LYP6-31+g*; sdd-1298.4281756; Eh
thumbnail.jpeg9-Nov-2018/water//water complexes aq-bpinfecl3-baiBesora, MariaGaussian; 09; EM64L-G09RevD.01Single point StructureUB3LYP6-31+g*; sdd-1759.0048986; Eh
thumbnail.jpeg9-Nov-2018/water//water complexes aq-bpinfeco4axialBesora, MariaGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-31+g*; sdd-831.4895018; Eh
thumbnail.jpeg9-Nov-2018/water//water complexes aq-bpinircoph32Besora, MariaGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-31+g*; sdd-1158.1411077; Eh
thumbnail.jpeg9-Nov-2018/water//water complexes aq-bpinkBesora, MariaGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-31+g*; sdd-282.3354509; Eh
thumbnail.jpeg9-Nov-2018/water//water complexes aq-bpinmno3Besora, MariaGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-31+g*; sdd-583.992376; Eh
thumbnail.jpeg9-Nov-2018/water//water complexes aq-bpinmosh3Besora, MariaGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-31+g*; sdd-1518.6793167; Eh
thumbnail.jpeg9-Nov-2018/water//water complexes aq-bpinnbnh24Besora, MariaGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-31+g*; sdd-534.9409579; Eh
thumbnail.jpeg9-Nov-2018/water//water complexes aq-bpinniph3Besora, MariaGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-31+g*; sdd-768.205339; Eh
thumbnail.jpeg9-Nov-2018/water//water complexes aq-bpinoso3Besora, MariaGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-31+g*; sdd-570.1747573; Eh