1. Institute of Chemical Research of Catalonia

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Showing results 17662 to 17681 of 63196 < previous   next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg28-Sep-2022/FG_dataset/oximes/zn/0001 zn-37Y1-aMorandi, Santiagovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--120.70606821; eV
thumbnail.jpeg28-Sep-2022/FG_dataset/oximes/zn/0001 zn-37Y2-aMorandi, Santiagovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--120.90877520; eV
thumbnail.jpeg28-Sep-2022/FG_dataset/oximes/zn/0001 zn-37Y3-aMorandi, Santiagovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--121.16490160; eV
thumbnail.jpeg28-Sep-2022/FG_dataset/oximes/zn/0001 zn-49Y1-aMorandi, Santiagovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--137.62852788; eV
thumbnail.jpeg28-Sep-2022/FG_dataset/oximes/zn/0001 zn-49Y2-aMorandi, Santiagovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--137.53086294; eV
thumbnail.jpeg28-Sep-2022/FG_dataset/oximes/zn/0001 zn-49Y3-aMorandi, Santiagovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--137.37105444; eV
thumbnail.jpeg28-Sep-2022/FG_dataset/oximes/zn/0001 zn-49Y4-aMorandi, Santiagovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--137.52878260; eV
thumbnail.jpeg28-Sep-2022/FG_dataset/oximes/zn/0001 zn-49Y5-aMorandi, Santiagovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--137.58359612; eV
thumbnail.jpeg28-Sep-2022/FG_dataset/oximes/zn/0001 zn-49Y6-aMorandi, Santiagovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--137.73698980; eV
thumbnail.jpeg23-Jul-2021FLEspiñeira, PaulaADF; 2016Geometry optimizationPBETZ2P-
thumbnail.jpeg23-Jul-2021FL-OHEspiñeira, PaulaADF; 2016Geometry optimizationPBETZ2P-
thumbnail.jpeg23-Jul-2021FL_dianionEspiñeira, PaulaADF; 2016Geometry optimizationPBETZ2P-
thumbnail.jpeg26-Apr-2017flourideKuniyil, RosithaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB97D6-31+g(d)-99.9474079937; Eh
thumbnail.jpeg17-Jul-2019FluorobenzeneMateo, AnaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRwB97XD6-311G(D,P)-331.465126634; Eh
thumbnail.jpeg18-Feb-2021/Formamide CarbonateGaray Ruiz, DiegoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRwB97XD6-311G(D,P)-670.526100616; Eh
thumbnail.jpeg18-Feb-2021/Formamide CO2Garay Ruiz, DiegoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRwB97XD6-311G(D,P)-188.565452951; Eh
thumbnail.jpeg18-Feb-2021/Formamide PeroxyformateGaray Ruiz, DiegoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRwB97XD6-311G(D,P)-422.129742135; Eh
thumbnail.jpeg18-Feb-2021/Formamide PyGaray Ruiz, DiegoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRwB97XD6-311G(D,P)-248.257332869; Eh
thumbnail.jpeg18-Feb-2021/Formamide Py_Add_ProdGaray Ruiz, DiegoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRwB97XD6-311G(D,P)-670.495534007; Eh
thumbnail.jpeg18-Feb-2021/Formamide Reactive_ComplexGaray Ruiz, DiegoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRwB97XD6-311G(D,P)-670.397903651; Eh
Showing results 17662 to 17681 of 63196 < previous   next >