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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg10-Mar-2021/NEUTRAL 2b2dan-HMaza Quiroga, Ricardo JoséGaussian; 16; ES64L-G16RevA.03Single point StructureRwB97XD6-31G(D,P)-1119.0080822; Eh
thumbnail.jpeg10-Mar-2021/NEUTRAL 1aPhF-HMaza Quiroga, Ricardo JoséGaussian; 16; ES64L-G16RevA.03Single point StructureRwB97XD6-31G(D,P)-1519.9219711; Eh
thumbnail.jpeg10-Mar-2021/NEUTRAL 1adan-HMaza Quiroga, Ricardo JoséGaussian; 16; ES64L-G16RevA.03Single point StructureRwB97XD6-31G(D,P)-560.1033967; Eh
thumbnail.jpeg28-Dec-2020TS_Oa-transfer-CyH_protonated_(TS-2BH)Solé-Daura, AlbertGaussian; 09; EM64L-G09RevA.02Geometry optimization TSRB3LYPLANL2DZ 6-31G(D,P) GEN-2127.55598544; Eh
thumbnail.jpeg28-Dec-2020Zr(OOH)(OO)-diprotonatedSolé-Daura, AlbertGaussian; 09; EM64L-G09RevA.02Geometry optimization MinimumRB3LYPLANL2DZ 6-31G(D,P) GEN-2043.99630787; Eh
thumbnail.jpeg28-Dec-2020Zr-hydroxo-H2O2Solé-Daura, AlbertGaussian; 09; EM64L-G09RevA.02Geometry optimization MinimumRB3LYPLANL2DZ 6-31G(D,P) GEN-1968.89604460; Eh
thumbnail.jpeg28-Dec-2020Zr(OH)(OH2)Solé-Daura, AlbertGaussian; 09; EM64L-G09RevA.02Geometry optimization MinimumRB3LYPGENECP-1893.76785259; Eh
thumbnail.jpeg10-Mar-2021/NEUTRAL 3pin2dan-HMaza Quiroga, Ricardo JoséGaussian; 16; ES64L-G16RevA.03Single point StructureRwB97XD6-31G(D,P)-1490.3046394; Eh
thumbnail.jpeg28-Dec-2020TS_O-transfer-CyH_dimer_Zr(OO)ZrSolé-Daura, AlbertGaussian; 09; EM64L-G09RevA.02Geometry optimization TSRB3LYPLANL2DZ 6-31G(D,P) GEN-3867.99627137; Eh
thumbnail.jpeg28-Dec-2020TS_Oa-transfer-CyH_(TS-3B)Solé-Daura, AlbertGaussian; 09; EM64L-G09RevA.02Geometry optimization TSRB3LYPLANL2DZ 6-31G(D,P) GEN-2127.09824905; Eh
Results 411-420 of 449 (Search time: 0.001 seconds).