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Showing results 19367 to 19386 of 20492 < previous   next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg15-Dec-2016W132_muO2Melgar, DoloresADF; 2012; 01Geometry optimizationDFTTZP-
thumbnail.jpeg15-Dec-2016W132_muOmuSMelgar, DoloresADF; 2012; 01Geometry optimizationDFTTZP-
thumbnail.jpeg15-Dec-2016W132_muS2Melgar, DoloresADF; 2012; 01Geometry optimizationDFTTZP-
thumbnail.jpeg15-Dec-2016W72Mo60_muO2Melgar, DoloresADF; 2012; 01Geometry optimizationDFTTZP-
thumbnail.jpeg15-Dec-2016W72Mo60_muO_muSMelgar, DoloresADF; 2012; 01Geometry optimizationDFTTZP-
thumbnail.jpeg15-Dec-2016W72Mo60_muS2Melgar, DoloresADF; 2012; 01Geometry optimizationDFTTZP-
thumbnail.jpeg3-Oct-2019wat_dosmet240ph3Besora, MariaGaussian; 09; EM64L-G09RevD.01Single point TSUB3LYP6-31+G(D,P) SDD GEN-3425.5670597; Eh
thumbnail.jpeg3-Oct-2019wat_onemetBpf3bBesora, MariaGaussian; 09; EM64L-G09RevD.01Single point TSUB3LYP6-31+G(D,P) SDD GEN-3380.2414206; Eh
thumbnail.jpeg3-Oct-2019wat_set_Brpdpf32Besora, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUB3LYP6-31+G(D,P) SDD GEN-3981.39977991; Eh
thumbnail.jpeg3-Oct-2019wat_set_Brpdpf3cisBesora, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUB3LYP6-31+G(D,P) SDD GEN-3340.39551958; Eh
thumbnail.jpeg3-Oct-2019wat_set_Brpdpf3transBesora, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUB3LYP6-31+G(D,P) SDD GEN-3340.39518749; Eh
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