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Showing results 2063 to 2082 of 25486 < previous   next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg9-Feb-2018BFunes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureRM062X--897.593624927; Eh
thumbnail.jpeg20-Feb-2018BOrtuño, Manuelvasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complexFrequencies---448.64546622; eV
thumbnail.jpeg26-Mar-2018BOrtuño, Manuelvasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complexGeometry optimizationPBE--321.90496801; eV
thumbnail.jpeg22-Feb-2020BGarcía, CristinaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYPLANL2DZ 6-31G(D,P) GENECP-3101.08521231; Eh
Login required2-Apr-2020B-2_doublet_(Cu-NO)Ortuño, ManuelGaussian; 09; EM64L-G09RevD.01Single point StructureUB3LYPSDD 6-31G** 6-31+G* GEN-2269.08711119; Eh
Login required2-Apr-2020B-3_doublet_(Cu-NO)Ortuño, ManuelGaussian; 09; EM64L-G09RevD.01Single point StructureUB3LYPSDD 6-31G** 6-31+G* GEN-2269.07434112; Eh
thumbnail.jpeg29-Jan-2016b-B-4+_Optimisation_and_Frequency_CalculationSerapian, StefanoGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRPBEPBE6-311G(d,p); LANL2DZ-880.734016176; Eh
Login required24-Apr-2020B-defect_bdef-disFako, Edvinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--3722.20434197; eV
Login required24-Apr-2020B-defect_bdef-prisFako, Edvinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--3722.66010645; eV
Login required24-Apr-2020B-defect_bdef-subFako, Edvinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--3722.19562668; eV
Login required24-Apr-2020B-defect_bdef-sub2Fako, Edvinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--3722.71341774; eV
Login required24-Apr-2020B-defect_bdef-surfFako, Edvinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--3721.90530185; eV
thumbnail.jpeg25-Apr-2020B-Int1bEscofet, ImmaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRBP866-31G* SDD GENECP-4167.38134937; Eh
thumbnail.jpeg25-Apr-2020B-Int1dEscofet, ImmaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRBP866-31G* SDD GENECP-4167.37466010; Eh
thumbnail.jpeg25-Apr-2020B-Int2bEscofet, ImmaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRBP866-31G* SDD GENECP-4167.37236583; Eh
thumbnail.jpeg25-Apr-2020B-Int2dEscofet, ImmaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRBP866-31G* SDD GENECP-4167.38367926; Eh
thumbnail.jpeg25-Apr-2020B-Int3bEscofet, ImmaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRBP866-31G* SDD GENECP-4241.19177511; Eh
thumbnail.jpeg25-Apr-2020B-Int3dEscofet, ImmaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRBP866-31G* SDD GENECP-4241.19076567; Eh
thumbnail.jpeg25-Apr-2020B-Int4bEscofet, ImmaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRBP866-31G* SDD GENECP-4241.21208077; Eh
thumbnail.jpeg25-Apr-2020B-Int4dEscofet, ImmaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRBP866-31G* SDD GENECP-4241.21640352; Eh