1. Institute of Chemical Research of Catalonia

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Showing results 5778 to 5797 of 63063 < previous   next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg19-Jan-2022/benchmark-C4-hydrocarbons Ni(100)-3x3-CH2-CHCH2CH3-revPBEDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--406.66025322; eV
thumbnail.jpeg19-Jan-2022/benchmark-C4-hydrocarbons Ni(100)-3x3-CH2CH(CH3)2-BEEFDattila, Federicovasp; 5.3.5; 31Mar14 (build May 05 2016 10:50:16) complexGeometry optimizationDFT--359.92646633; eV
thumbnail.jpeg19-Jan-2022/benchmark-C4-hydrocarbons Ni(100)-3x3-CH2CH(CH3)2-PBEDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--438.99109158; eV
thumbnail.jpeg19-Jan-2022/benchmark-C4-hydrocarbons Ni(100)-3x3-CH2CH(CH3)2-revPBEDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--411.00121572; eV
thumbnail.jpeg19-Jan-2022/benchmark-C4-hydrocarbons Ni(100)-3x3-CH2CH2CH2CH3-BEEFDattila, Federicovasp; 5.3.5; 31Mar14 (build May 05 2016 10:50:16) complexGeometry optimizationDFT--359.51668224; eV
thumbnail.jpeg19-Jan-2022/benchmark-C4-hydrocarbons Ni(100)-3x3-CH2CH2CH2CH3-PBEDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--438.62262527; eV
thumbnail.jpeg19-Jan-2022/benchmark-C4-hydrocarbons Ni(100)-3x3-CH2CH2CH2CH3-revPBEDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--410.62436943; eV
thumbnail.jpeg19-Jan-2022/benchmark-C4-hydrocarbons Ni(100)-3x3-CHCH(CH3)2-BEEFDattila, Federicovasp; 5.3.5; 31Mar14 (build May 05 2016 10:50:16) complexGeometry optimizationDFT--355.69863195; eV
thumbnail.jpeg19-Jan-2022/benchmark-C4-hydrocarbons Ni(100)-3x3-CHCH(CH3)2-PBEDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--434.99564882; eV
thumbnail.jpeg19-Jan-2022/benchmark-C4-hydrocarbons Ni(100)-3x3-CHCH(CH3)2-revPBEDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--407.00169575; eV
thumbnail.jpeg19-Jan-2022/benchmark-C4-hydrocarbons Ni(100)-3x3-CHCH2CH2CH3-BEEFDattila, Federicovasp; 5.3.5; 31Mar14 (build May 05 2016 10:50:16) complexGeometry optimizationDFT--355.67774444; eV
thumbnail.jpeg19-Jan-2022/benchmark-C4-hydrocarbons Ni(100)-3x3-CHCH2CH2CH3-PBEDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--435.30135748; eV
thumbnail.jpeg19-Jan-2022/benchmark-C4-hydrocarbons Ni(100)-3x3-CHCH2CH2CH3-revPBEDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--407.23334807; eV
thumbnail.jpeg19-Jan-2022/benchmark-C4-hydrocarbons Ni(100)-3x3-Clean-BEEFDattila, Federicovasp; 5.3.5; 31Mar14 (build May 05 2016 10:50:16) complexGeometry optimizationDFT--289.90212216; eV
thumbnail.jpeg19-Jan-2022/benchmark-C4-hydrocarbons Ni(100)-3x3-Clean-PBEDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--368.75094723; eV
thumbnail.jpeg19-Jan-2022/benchmark-C4-hydrocarbons Ni(100)-3x3-Clean-revPBEDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--341.87105784; eV
thumbnail.jpeg19-Jan-2022/benchmark-C4-hydrocarbons NiO(100)-3x3-CH-C(CH3)2-BEEFDattila, Federicovasp; 5.3.5; 31Mar14 (build May 05 2016 10:50:16) complexGeometry optimizationDFT--690.54284771; eV
thumbnail.jpeg19-Jan-2022/benchmark-C4-hydrocarbons NiO(100)-3x3-CH-C(CH3)2-revPBEDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--742.88897417; eV
thumbnail.jpeg19-Jan-2022/benchmark-C4-hydrocarbons NiO(100)-3x3-CH-C(CH3)2-U-1_0Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--889.02269471; eV
thumbnail.jpeg19-Jan-2022/benchmark-C4-hydrocarbons NiO(100)-3x3-CH-C(CH3)2-U-3_0Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--842.07250189; eV
Showing results 5778 to 5797 of 63063 < previous   next >