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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg28-Dec-2020Zr(OH)(OOH)_conformer2Solé-Daura, AlbertGaussian; 09; EM64L-G09RevA.02Geometry optimization MinimumRB3LYPLANL2DZ 6-31G(D,P) GEN-1968.88319670; 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.jpeg28-Dec-2020Zr(OH)(OOH)Solé-Daura, AlbertGaussian; 09; EM64L-G09RevA.02Geometry optimization MinimumRB3LYPLANL2DZ 6-31G(D,P) GEN-1968.88681940; Eh
thumbnail.jpeg28-Dec-2020Zr-triaqua_(AHprima)Solé-Daura, AlbertGaussian; 09; EM64L-G09RevA.02Geometry optimization MinimumRB3LYPLANL2DZ 6-31G(D,P) GEN-1970.67191421; Eh
thumbnail.jpeg14-Oct-2021/STEP-B/MeOH BpinOMeMaza Quiroga, Ricardo JoséGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRwB97XD6-31G(D,P)-526.323703671; Eh
thumbnail.jpeg14-Oct-2021/DIRECT TSA-DIRECTMaza Quiroga, Ricardo JoséGaussian; 16; ES64L-G16RevA.03Geometry optimization TSRwB97XD6-31G(D,P)-1503.11668137; Eh
thumbnail.jpeg14-Oct-2021/Bpin-Bdan E-2Maza Quiroga, Ricardo JoséGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRwB97XD6-31G(D,P)-720.133086838; Eh
thumbnail.jpeg14-Oct-2021/STEP-A/TFE BpinBneop-OCH2CF3Maza Quiroga, Ricardo JoséGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRwB97XD6-31G(D,P)-1235.21243138; Eh
thumbnail.jpeg14-Oct-2021/STEP-B/MeOH BneopBpin-OMeMaza Quiroga, Ricardo JoséGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRwB97XD6-31G(D,P)-898.243857237; Eh
thumbnail.jpeg14-Oct-2021/Bpin-Bdan TS-Bpin-to-BdanMaza Quiroga, Ricardo JoséGaussian; 16; ES64L-G16RevA.03Geometry optimization TSRwB97XD6-31G(D,P)-1046.56550397; Eh
Results 421-430 of 476 (Search time: 0.001 seconds).