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Showing results 6748 to 6767 of 25917 < previous   next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg12-Apr-2017hsls-KCoFe(CN)6_PBEsolHegner, Franziska Simonevasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complexGeometry optimization---466.07498155; eV
thumbnail.jpeg12-Apr-2017hsls_KCoFe(CN)6_HSE03Hegner, Franziska Simonevasp; 5.3.5; 31Mar14 (build May 07 2014 17:30:20) gamma-onlyGeometry optimization---615.13679683; eV
thumbnail.jpeg12-Apr-2017hsls_KCoFe(CN)6_HSE03-0Hegner, Franziska Simonevasp; 5.3.3; 18Dez12 (build Jan 20 2015 09:11:32) gamma-onlyGeometry optimization---477.03014338; eV
thumbnail.jpeg12-Apr-2017hsls_KCoFe(CN)6_HSE03-10Hegner, Franziska Simonevasp; 5.3.3; 18Dez12 (build Jan 20 2015 09:11:32) gamma-onlyGeometry optimization---530.66659322; eV
thumbnail.jpeg12-Apr-2017hsls_KCoFe(CN)6_HSE03-13Hegner, Franziska Simonevasp; 5.3.5; 31Mar14 (build May 07 2014 17:30:20) gamma-onlyGeometry optimization---547.22420032; eV
thumbnail.jpeg12-Apr-2017hsls_KCoFe(CN)6_HSE03-20Hegner, Franziska Simonevasp; 5.3.3; 18Dez12 (build Jan 20 2015 09:11:32) gamma-onlyGeometry optimization---586.63502137; eV
thumbnail.jpeg12-Apr-2017hsls_KCoFe(CN)6_PBEsol+UHegner, Franziska Simonevasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complexGeometry optimization---435.59631316; eV
thumbnail.jpeg7-Jul-2020HTS1aBesora, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization TSUB3LYP6-31G* SDD GENECP-9867.36746667; Eh
thumbnail.jpeg7-Jul-2020HTS1bBesora, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUB3LYP6-31G* SDD GENECP-9867.36759151; Eh
thumbnail.jpeg7-Jul-2020HTS1cBesora, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization TSUB3LYP6-31G* SDD GENECP-9867.36990472; Eh
thumbnail.jpeg11-Feb-2019hyd_dimer_1Fako, Edvinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--1918.37631416; eV
thumbnail.jpeg11-Feb-2019hyd_dimer_2Fako, Edvinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--1918.23834134; eV
thumbnail.jpeg11-Feb-2019hyd_dimer_3Fako, Edvinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--1918.34226595; eV
thumbnail.jpeg11-Feb-2019hyd_dimer_4Fako, Edvinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--1999.52733477; eV
thumbnail.jpeg11-Feb-2019hyd_dimer_5Fako, Edvinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--2000.71500133; eV
thumbnail.jpeg11-Feb-2019hyd_dimer_6Fako, Edvinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--2001.10103553; eV
thumbnail.jpeg11-Feb-2019hyd_dimer_7Fako, Edvinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--2000.91559058; eV
thumbnail.jpeg11-Feb-2019hyd_dimer_ts1Fako, Edvinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexSingle pointDFT--1917.78126376; eV
thumbnail.jpeg11-Feb-2019hyd_dimer_ts2Fako, Edvinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexSingle pointDFT--1917.43961976; eV
thumbnail.jpeg11-Feb-2019hyd_dimer_ts3Fako, Edvinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexSingle pointDFT--1998.58046890; eV