1. Institute of Chemical Research of Catalonia

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Showing results 14838 to 14857 of 63313 < previous   next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg23-Feb-2021Fe3_8CORuiz, Andreavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--2051.34958394; eV
thumbnail.jpeg23-Feb-2021Fe3_9CORuiz, Andreavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--2066.98343573; eV
thumbnail.jpeg21-Apr-2021_Fe3_bare_TS1Ruiz, Andreavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexSingle pointDFT--1953.51167296; eV
thumbnail.jpeg21-Apr-2021_Fe3_bare_TS2Ruiz, Andreavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexSingle pointDFT--1953.56063107; eV
thumbnail.jpeg21-Apr-2021_Fe3_bare_TS3Ruiz, Andreavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexSingle pointDFT--1961.23212567; eV
thumbnail.jpeg21-Apr-2021_Fe3_bare_TS4Ruiz, Andreavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexSingle pointDFT--1960.73103643; eV
thumbnail.jpeg21-Apr-2021_Fe3_CO_TS1Ruiz, Andreavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexSingle pointDFT--1985.91835409; eV
thumbnail.jpeg21-Apr-2021_Fe3_CO_TS2Ruiz, Andreavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexSingle pointDFT--1986.25005937; eV
thumbnail.jpeg21-Apr-2021_Fe3_CO_TS3Ruiz, Andreavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexSingle pointDFT--1993.76441826; eV
thumbnail.jpeg21-Apr-2021_Fe3_CO_TS4Ruiz, Andreavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexSingle pointDFT--1994.53319469; eV
thumbnail.jpeg23-Feb-2021Fe3_sRuiz, Andreavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--1920.52880898; eV
thumbnail.jpeg27-Sep-2022fe4co4Jover Modrego, JesúsGaussian; 09; ES64L-G09RevD.01Geometry optimization MinimumRPBEPBEGEN-14883.8377281; Eh
thumbnail.jpeg27-Sep-2022fe4co4_2H2OJover Modrego, JesúsGaussian; 09; ES64L-G09RevD.01Single point StructureRPBEPBEGEN-15036.4272869; Eh
thumbnail.jpeg30-Aug-2021fe4co4_2Li_H2OJover Modrego, JesúsGaussian; 09; ES64L-G09RevD.01Geometry optimization MinimumRPBEPBEGEN-15043.9196929; Eh
thumbnail.jpeg30-Aug-2021fe4co4_2Na_H2OJover Modrego, JesúsGaussian; 09; ES64L-G09RevD.01Geometry optimization MinimumRPBEPBEGEN-15284.3458776; Eh
thumbnail.jpeg27-Sep-2022fe4co4_3H2OJover Modrego, JesúsGaussian; 09; ES64L-G09RevD.01Single point StructureRPBEPBEGEN-15112.6970582; Eh
thumbnail.jpeg27-Sep-2022fe4co4_CsJover Modrego, JesúsGaussian; 09; ES64L-G09RevD.01Geometry optimization MinimumRPBEPBEGEN-14903.7247164; Eh
thumbnail.jpeg27-Sep-2022fe4co4_H2OJover Modrego, JesúsGaussian; 09; ES64L-G09RevD.01Single point StructureRPBEPBEGEN-14960.1547974; Eh
thumbnail.jpeg30-Aug-2021fe4co4_KJover Modrego, JesúsGaussian; 09; ES64L-G09RevD.01Geometry optimization MinimumRPBEPBEGEN-15483.4770735; Eh
thumbnail.jpeg30-Aug-2021fe4co4_K_H2OJover Modrego, JesúsGaussian; 09; ES64L-G09RevD.01Single point StructureRPBEPBEGEN-15559.4640586; Eh
Showing results 14838 to 14857 of 63313 < previous   next >