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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg4-Jan-2022ErPrErGaray Ruiz, DiegoADF; 2019Geometry optimizationBP86TZP; DZP-
thumbnail.jpeg18-Feb-2021/Ethanol CarbonateGaray Ruiz, DiegoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRwB97XD6-311G(D,P)-670.537063573; Eh
thumbnail.jpeg18-Feb-2021/Ethanol CO2Garay Ruiz, DiegoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRwB97XD6-311G(D,P)-188.572823557; Eh
thumbnail.jpeg18-Feb-2021/Ethanol PeroxyformateGaray Ruiz, DiegoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRwB97XD6-311G(D,P)-422.137158494; Eh
thumbnail.jpeg18-Feb-2021/Ethanol PyGaray Ruiz, DiegoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRwB97XD6-311G(D,P)-248.261679022; Eh
thumbnail.jpeg18-Feb-2021/Ethanol Py_Add_ProdGaray Ruiz, DiegoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRwB97XD6-311G(D,P)-670.505074826; Eh
thumbnail.jpeg18-Feb-2021/Ethanol Reactive_ComplexGaray Ruiz, DiegoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRwB97XD6-311G(D,P)-670.407954634; Eh
thumbnail.jpeg18-Feb-2021/Ethanol tBuOHGaray Ruiz, DiegoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRwB97XD6-311G(D,P)-233.681986275; Eh
thumbnail.jpeg18-Feb-2021/Ethanol TS_DecompGaray Ruiz, DiegoGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRwB97XD6-311G(D,P)-670.518045459; Eh
thumbnail.jpeg18-Feb-2021/Ethanol TS_Peroxo_BreakGaray Ruiz, DiegoGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRwB97XD6-311G(D,P)-670.366176065; Eh
thumbnail.jpeg18-Feb-2021/Ethanol TS_Py_AdditionGaray Ruiz, DiegoGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRwB97XD6-311G(D,P)-670.499339255; Eh
thumbnail.jpeg2-Aug-2022ethylene_dcmDíaz-Ruiz, MarinaGaussian; 16; AM64L-G16RevA.03Single point StructureRB3LYPCC-PVTZ GEN-78.6261029; Eh
thumbnail.jpeg2-Aug-2022ethylene_tolueneDíaz-Ruiz, MarinaGaussian; 16; AM64L-G16RevA.03Single point StructureRB3LYPCC-PVTZ GEN-78.6251228; Eh
thumbnail.jpeg9-Oct-2017ethylenediamine-on-Au(100)_Shahrokhi, Masoudvasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complexGeometry optimization---314.10077393; eV
thumbnail.jpeg9-Oct-2017ethylenediamine-on-Au(110)Shahrokhi, Masoudvasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complexGeometry optimization---320.86208062; eV
thumbnail.jpeg9-Oct-2017ethylenediamine-on-Au(111)Shahrokhi, Masoudvasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complexGeometry optimization---318.27991635; eV
Login required26-Aug-2024ethynyl2_w5_HLT_B3LYP_6311GdpGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Single point StructureRB3LYP6-311G(D,P)-1181.8460562; Eh
Login required26-Aug-2024ethynyl2_w5_HLT_B3LYP_631_nodispGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Single point StructureRB3LYP6-311G(D,P)-1181.7555275; Eh
Login required26-Aug-2024ethynyl2_w5_optGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumRBP866-31G(D)-1181.46707710; Eh
Login required26-Aug-2024ethynyl2_w6_HLT_B3LYP_6311GdpGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Single point StructureRB3LYP6-311G(D,P)-1258.327405; Eh