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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg16-Feb-2018PCo4_TS_freqPoblet, Josep M.Gaussian; 09; EM64L-G09RevA.02Geometry optimization StructureUB3LYPlanl2dz; 6-31g(d,p); 6-31g-7162.52404161; Eh
thumbnail.jpeg16-Feb-2018PCo4_TS_optPoblet, Josep M.Gaussian; 09; EM64L-G09RevA.02Geometry optimization TSUB3LYPlanl2dz; 6-31g(d,p); 6-31g-7162.52404785; Eh
Login required23-Jun-2021PhNNPh-cisSalom, AntoniGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRB3LYP6-31G(D,P) GENECP-572.760354164; Eh
thumbnail.jpeg17-Oct-2017pom1_1Sole, AlbertGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP--5751.10527399; Eh
thumbnail.jpeg17-Oct-2017pom1_2Sole, AlbertGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP--5751.17149045; Eh
thumbnail.jpeg17-Oct-2017pom1_3Sole, AlbertGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP--5751.19262679; Eh
thumbnail.jpeg17-Oct-2017pom1_4Sole, AlbertGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP--5751.14050323; Eh
thumbnail.jpeg17-Oct-2017pom1_5Sole, AlbertGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP--5751.13259707; Eh
thumbnail.jpeg17-Oct-2017pom1_6Sole, AlbertGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP--5751.14871761; Eh
thumbnail.jpeg17-Oct-2017pom2_1Sole, AlbertGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP--5751.14738637; Eh
thumbnail.jpeg17-Oct-2017pom2_2Sole, AlbertGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP--5751.14416347; Eh
thumbnail.jpeg17-Oct-2017pom2_3Sole, AlbertGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP--5751.14416347; Eh
thumbnail.jpeg17-Oct-2017pom2_4Sole, AlbertGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP--5751.14558778; Eh
thumbnail.jpeg17-Oct-2017pom2_5Sole, AlbertGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP--5751.15534709; Eh
thumbnail.jpeg17-Oct-2017pom2_6Sole, AlbertGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP--5751.13415150; Eh
thumbnail.jpeg18-Jul-2021Product_2a_Moreno Vicente, AntonioADF; 2018Geometry optimizationPBETZP-32.58431538; Eh
thumbnail.jpeg18-Jul-2021Product_5Moreno Vicente, AntonioADF; 2018Geometry optimizationPBETZP-32.57320374; Eh
Login required15-Nov-2016s4-gasLang, Zhong Lingvasp; 5.3.5; 31Mar14 (build Feb 19 2015 11:02:36) complexGeometry optimization---768.81659083; eV
Login required15-Nov-2016s4-k-gasLang, Zhong Lingvasp; 5.3.5; 31Mar14 (build Feb 19 2015 11:02:36) complexGeometry optimization---769.19422457; eV
Login required27-Feb-2017S4-K-gas-freqLang, Zhong Lingvasp; 5.3.5; 31Mar14 (build Feb 19 2015 11:02:36) complexFrequencies---769.20222281; eV