1. Institute of Chemical Research of Catalonia

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Showing results 22102 to 22121 of 93714 < previous   next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg30-Aug-2024/gas tbuLoveday, Olivervasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--214.13711668; eV
thumbnail.jpeg30-Aug-2024/gas tbubpLoveday, Olivervasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--285.94398179; eV
thumbnail.jpeg18-Feb-2021/Gas tBuOHGaray Ruiz, DiegoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRwB97XD6-311G(D,P)-233.671194667; Eh
thumbnail.jpeg23-Aug-2018/gas TolueneLi, Qiangvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--92.87026501; eV
thumbnail.jpeg18-Feb-2021/Gas TS_DecompGaray Ruiz, DiegoGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRwB97XD6-311G(D,P)-670.487476522; Eh
thumbnail.jpeg18-Feb-2021/Gas TS_Peroxo_BreakGaray Ruiz, DiegoGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRwB97XD6-311G(D,P)-670.324715507; Eh
thumbnail.jpeg18-Feb-2021/Gas TS_Py_AdditionGaray Ruiz, DiegoGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRwB97XD6-311G(D,P)-670.478652947; Eh
thumbnail.jpeg8-May-2017gas-0021García Muelas, Rodrigovasp; 5.3.2; 13Sep12 (build Oct 24 2012 13:28:27) complexGeometry optimization---9.85531799; eV
thumbnail.jpeg8-May-2017gas-0201García Muelas, Rodrigovasp; 5.3.2; 13Sep12 (build Oct 24 2012 13:28:27) complexGeometry optimization---6.76639487; eV
thumbnail.jpeg8-May-2017gas-0211García Muelas, Rodrigovasp; 5.3.2; 13Sep12 (build Oct 24 2012 13:28:27) complexGeometry optimization---14.21877278; eV
thumbnail.jpeg8-May-2017gas-1011García Muelas, Rodrigovasp; 5.3.2; 13Sep12 (build Oct 24 2012 13:28:27) complexGeometry optimization---14.77970402; eV
thumbnail.jpeg8-May-2017gas-1021García Muelas, Rodrigovasp; 5.3.2; 13Sep12 (build Oct 24 2012 13:28:27) complexGeometry optimization---22.96215586; eV
thumbnail.jpeg8-May-2017gas-1211García Muelas, Rodrigovasp; 5.3.2; 13Sep12 (build Oct 24 2012 13:28:27) complexGeometry optimization---22.14151727; eV
thumbnail.jpeg8-May-2017gas-1221García Muelas, Rodrigovasp; 5.3.2; 13Sep12 (build Oct 24 2012 13:28:27) complexGeometry optimization---29.89603932; eV
thumbnail.jpeg8-May-2017gas-1401García Muelas, Rodrigovasp; 5.3.2; 13Sep12 (build Oct 24 2012 13:28:27) complexGeometry optimization---24.05681734; eV
thumbnail.jpeg8-May-2017gas-1411García Muelas, Rodrigovasp; 5.3.2; 13Sep12 (build Oct 24 2012 13:28:27) complexGeometry optimization---30.24319663; eV
thumbnail.jpeg8-May-2017gas-2202García Muelas, Rodrigovasp; 5.3.2; 13Sep12 (build Oct 24 2012 13:28:27) complexGeometry optimization---22.95710311; eV
thumbnail.jpeg8-May-2017gas-2211García Muelas, Rodrigovasp; 5.3.2; 13Sep12 (build Oct 24 2012 13:28:27) complexGeometry optimization---30.95853838; eV
thumbnail.jpeg8-May-2017gas-2214García Muelas, Rodrigovasp; 5.3.2; 13Sep12 (build Oct 24 2012 13:28:27) complexGeometry optimization---29.34786379; eV
thumbnail.jpeg8-May-2017gas-2221García Muelas, Rodrigovasp; 5.3.2; 13Sep12 (build Oct 24 2012 13:28:27) complexGeometry optimization---37.17143628; eV
Showing results 22102 to 22121 of 93714 < previous   next >