1. Institute of Chemical Research of Catalonia

Browsing by Author Seemakurthi, Ranga Rohit

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Showing results 1 to 20 of 904  next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
Login required25-Apr-2024/Ag/100/K_3_H2O/CO optSeemakurthi, Ranga Rohitvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--246.01133456; eV
Login required25-Apr-2024/Ag/100/K_3_H2O/CO sol_vs37_ofSeemakurthi, Ranga Rohitvasp; 5.3.5; 31Mar14 (build Jun 18 2014 16:11:06) complexSingle pointDFT--246.02845079; eV
Login required25-Apr-2024/Ag/100/K_3_H2O/CO sol_vs37_onSeemakurthi, Ranga Rohitvasp; 5.3.5; 31Mar14 (build Jun 18 2014 16:11:06) complexGeometry optimizationDFT--246.83119785; eV
Login required25-Apr-2024/Ag/100/K_3_H2O/CO2 optSeemakurthi, Ranga Rohitvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--253.93665435; eV
Login required25-Apr-2024/Ag/100/K_3_H2O/CO2 sol_vs37_ofSeemakurthi, Ranga Rohitvasp; 5.3.5; 31Mar14 (build Jun 18 2014 16:11:06) complexSingle pointDFT--253.92887718; eV
Login required25-Apr-2024/Ag/100/K_3_H2O/CO2 sol_vs37_onSeemakurthi, Ranga Rohitvasp; 5.3.5; 31Mar14 (build Jun 18 2014 16:11:06) complexGeometry optimizationDFT--254.71862708; eV
Login required25-Apr-2024/Ag/100/K_3_H2O/COOH optSeemakurthi, Ranga Rohitvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--257.41853485; eV
Login required25-Apr-2024/Ag/100/K_3_H2O/COOH sol_vs37_ofSeemakurthi, Ranga Rohitvasp; 5.3.5; 31Mar14 (build Jun 18 2014 16:11:06) complexSingle pointDFT--257.41420440; eV
Login required25-Apr-2024/Ag/100/K_3_H2O/COOH sol_vs37_onSeemakurthi, Ranga Rohitvasp; 5.3.5; 31Mar14 (build Jun 18 2014 16:11:06) complexGeometry optimizationDFT--258.12100033; eV
Login required25-Apr-2024/Ag/100/K_3_H2O/H_ optSeemakurthi, Ranga Rohitvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--234.26107878; eV
Login required25-Apr-2024/Ag/100/K_3_H2O/H_ sol_vs37_ofSeemakurthi, Ranga Rohitvasp; 5.3.5; 31Mar14 (build Jun 18 2014 16:11:06) complexSingle pointDFT--234.25705363; eV
Login required25-Apr-2024/Ag/100/K_3_H2O/H_ sol_vs37_onSeemakurthi, Ranga Rohitvasp; 5.3.5; 31Mar14 (build Jun 18 2014 16:11:06) complexGeometry optimizationDFT--234.97007027; eV
Login required25-Apr-2024/Ag/100/K_3_H2O/NEB/CO2+H2O_e_COOH freqSeemakurthi, Ranga Rohitvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexFrequenciesDFT--253.17033067; eV
Login required1-May-2024/Ag/100/K_3_H2O/NEB/CO2+H2O_e_COOH nebSeemakurthi, Ranga Rohitvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--253.93665435; eV
Login required25-Apr-2024/Ag/100/K_3_H2O/NEB/CO2+H2O_e_COOH sol_vs37_ofSeemakurthi, Ranga Rohitvasp; 5.3.5; 31Mar14 (build Jun 18 2014 16:11:06) complexSingle pointDFT--253.13524198; eV
Login required25-Apr-2024/Ag/100/K_3_H2O/NEB/CO2+H2O_e_COOH sol_vs37_onSeemakurthi, Ranga Rohitvasp; 5.3.5; 31Mar14 (build Jun 18 2014 16:11:06) complexGeometry optimizationDFT--253.81120115; eV
Login required25-Apr-2024/Ag/100/K_3_H2O/NEB/CO2+H2O_e_COOH TSSeemakurthi, Ranga Rohitvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:36) complexGeometry optimizationDFT--253.17081811; eV
Login required25-Apr-2024/Ag/100/K_3_H2O/NEB/COOH+H2O_e_CO freqSeemakurthi, Ranga Rohitvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexFrequenciesDFT--256.54889411; eV
Login required1-May-2024/Ag/100/K_3_H2O/NEB/COOH+H2O_e_CO nebSeemakurthi, Ranga Rohitvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--257.41647079; eV
Login required25-Apr-2024/Ag/100/K_3_H2O/NEB/COOH+H2O_e_CO sol_vs37_ofSeemakurthi, Ranga Rohitvasp; 5.3.5; 31Mar14 (build Jun 18 2014 16:11:06) complexSingle pointDFT--256.54634752; eV
Showing results 1 to 20 of 904  next >