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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg28-Dec-2020dimer_Zr-(OH)2-ZrSolé-Daura, AlbertGaussian; 09; EM64L-G09RevA.02Geometry optimization MinimumRB3LYPLANL2DZ 6-31G(D,P) GEN-3634.68429422; Eh
thumbnail.jpeg28-Dec-2020dimer_Zr-(OO)(OH)-Zr_monoprotonatedSolé-Daura, AlbertGaussian; 09; EM64L-G09RevA.02Geometry optimization MinimumRB3LYPLANL2DZ 6-31G(D,P) GEN-3709.80517802; Eh
thumbnail.jpeg28-Dec-2020dimer_Zr-(OO)-ZrSolé-Daura, AlbertGaussian; 09; EM64L-G09RevA.02Geometry optimization MinimumRB3LYPLANL2DZ 6-31G(D,P) GEN-3633.36405647; Eh
thumbnail.jpeg28-Dec-2020dimer_Zr-(OO)2-Zr_diprotonatedSolé-Daura, AlbertGaussian; 09; EM64L-G09RevA.02Geometry optimization MinimumRB3LYPLANL2DZ 6-31G(D,P) GEN-3784.92140406; Eh
thumbnail.jpeg28-Dec-2020dimer_Zr-(OOH)(OH)-ZrSolé-Daura, AlbertGaussian; 09; EM64L-G09RevA.02Geometry optimization StructureRB3LYPLANL2DZ 6-31G(D,P) GEN-3709.80230067; Eh
thumbnail.jpeg14-Oct-2021/DIRECT TSA-DIRECTMaza Quiroga, Ricardo JoséGaussian; 16; ES64L-G16RevA.03Geometry optimization TSRwB97XD6-31G(D,P)-1503.11668137; Eh
thumbnail.jpeg20-Jul-2018/dpa Cr2dpa4_2_30Spivak, MarianoMolcas; 8.0Single pointCASSCF--
thumbnail.jpeg20-Jul-2018/dpa Cr2dpa4_2_30_8Spivak, MarianoMolcas; 8.0Single pointCASSCF--
thumbnail.jpeg20-Jul-2018/dpa Cr2dpa4_2_30_8_testSpivak, MarianoMolcas; 8.0Single pointCASSCF--
thumbnail.jpeg20-Jul-2018/dpa Cr2dpa4_exp_casscfSpivak, MarianoMolcas; 8.0Single pointCASSCF--
thumbnail.jpeg20-Jul-2018/dpa Cr2dpa4_exp_sewSpivak, MarianoMolcas; 8.0Single point---
thumbnail.jpeg29-Sep-2020DSiBOD_CH2Cl2Masip, AlbertADF; 2017Single pointB3LYPTZ2P-
thumbnail.jpeg29-Sep-2020DSiBOD_DMFMasip, AlbertADF; 2017Single pointB3LYPTZ2P-
thumbnail.jpeg29-Sep-2020DSiBOD_MeCNMasip, AlbertADF; 2017Single pointB3LYPTZ2P-
thumbnail.jpeg18-May-2023EPuiggalí I Jou, JordiGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRB3LYPLANL2DZ 6-31G(D,P) GEN-3709.80544165; Eh
thumbnail.jpeg13-Jul-2022/(E)-(3-methylbuta-1,3-dien-1-yl)benzene_Mechanism 1-phenyl-3-methyl_E-path_I1Bru, GerardGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRB3LYP6-311G(D,P)-838.016357168; Eh
thumbnail.jpeg13-Jul-2022/(E)-(3-methylbuta-1,3-dien-1-yl)benzene_Mechanism 1-phenyl-3-methyl_E-path_ProductBru, GerardGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRB3LYP6-311G(D,P)-838.546414475; Eh
thumbnail.jpeg13-Jul-2022/(E)-(3-methylbuta-1,3-dien-1-yl)benzene_Mechanism 1-phenyl-3-methyl_E-path_TS1Bru, GerardGaussian; 16; ES64L-G16RevA.03Geometry optimization TSRB3LYP6-311G(D,P)-1364.59412321; Eh
thumbnail.jpeg13-Jul-2022/(E)-(3-methylbuta-1,3-dien-1-yl)benzene_Mechanism 1-phenyl-3-methyl_E-path_TS2Bru, GerardGaussian; 16; ES64L-G16RevA.03Geometry optimization TSRB3LYP6-311G(D,P)-953.781775123; Eh
thumbnail.jpeg13-Jul-2022/(E)-(3-methylbuta-1,3-dien-1-yl)benzene_Mechanism 1-phenyl-3-methyl_isomerization_TSBru, GerardGaussian; 16; ES64L-G16RevA.03Geometry optimization TSRB3LYP6-311G(D,P)-426.488875263; Eh