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Showing results 3853 to 3872 of 63196 < previous   next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
Login required1-Feb-2024/Ag/111/K_3_H2O/NEB/H2O_e_H/TS sol_vs37_ofSeemakurthi, Ranga Rohitvasp; 5.3.5; 31Mar14 (build Jun 18 2014 16:11:06) complexSingle pointDFT--233.51008235; eV
Login required1-Feb-2024/Ag/111/K_3_H2O/NEB/H2O_e_H/TS sol_vs37_onSeemakurthi, Ranga Rohitvasp; 5.3.5; 31Mar14 (build Jun 18 2014 16:11:06) complexGeometry optimizationDFT--234.17552646; eV
Login required1-Feb-2024/Ag/111/K_3_H2O/slab moveSeemakurthi, Ranga Rohitvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--233.07685936; eV
Login required1-Feb-2024/Ag/111/K_3_H2O/slab optSeemakurthi, Ranga Rohitvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--235.10851542; eV
Login required1-Feb-2024/Ag/111/K_3_H2O/slab sol_vs37_ofSeemakurthi, Ranga Rohitvasp; 5.3.5; 31Mar14 (build Jun 18 2014 16:11:06) complexSingle pointDFT--235.12478234; eV
Login required1-Feb-2024/Ag/111/K_3_H2O/slab sol_vs37_onSeemakurthi, Ranga Rohitvasp; 5.3.5; 31Mar14 (build Jun 18 2014 16:11:06) complexGeometry optimizationDFT--235.84794647; eV
Login required1-Feb-2024/Ag/111/K_3_H2O/slab wfSeemakurthi, Ranga Rohitvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexSingle pointDFT--235.02263804; eV
Login required1-Feb-2024/Ag/111/Li_3_H2O/CO freqSeemakurthi, Ranga Rohitvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexFrequenciesDFT--255.29140109; eV
Login required1-Feb-2024/Ag/111/Li_3_H2O/CO optSeemakurthi, Ranga Rohitvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--251.03152946; eV
Login required1-Feb-2024/Ag/111/Li_3_H2O/CO sol_vs37_ofSeemakurthi, Ranga Rohitvasp; 5.3.5; 31Mar14 (build Jun 18 2014 16:11:06) complexSingle pointDFT--251.06372708; eV
Login required1-Feb-2024/Ag/111/Li_3_H2O/CO sol_vs37_onSeemakurthi, Ranga Rohitvasp; 5.3.5; 31Mar14 (build Jun 18 2014 16:11:06) complexGeometry optimizationDFT--251.64804211; eV
Login required1-Feb-2024/Ag/111/Li_3_H2O/CO2 freqSeemakurthi, Ranga Rohitvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexFrequenciesDFT--258.76647649; eV
Login required1-Feb-2024/Ag/111/Li_3_H2O/CO2 freq_1Seemakurthi, Ranga Rohitvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexFrequenciesDFT--258.76651122; eV
Login required1-Feb-2024/Ag/111/Li_3_H2O/CO2 optSeemakurthi, Ranga Rohitvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--258.76696303; eV
Login required1-Feb-2024/Ag/111/Li_3_H2O/CO2 potcarSeemakurthi, Ranga Rohitvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--258.78685091; eV
Login required1-Feb-2024/Ag/111/Li_3_H2O/CO2 rerunSeemakurthi, Ranga Rohitvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--258.76696299; eV
Login required1-Feb-2024/Ag/111/Li_3_H2O/CO2 sol_vs37_ofSeemakurthi, Ranga Rohitvasp; 5.3.5; 31Mar14 (build Jun 18 2014 16:11:06) complexSingle pointDFT--258.77188881; eV
Login required1-Feb-2024/Ag/111/Li_3_H2O/CO2 sol_vs37_onSeemakurthi, Ranga Rohitvasp; 5.3.5; 31Mar14 (build Jun 18 2014 16:11:06) complexGeometry optimizationDFT--259.20439803; eV
Login required1-Feb-2024/Ag/111/Li_3_H2O/COOH optSeemakurthi, Ranga Rohitvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--262.29425762; eV
Login required1-Feb-2024/Ag/111/Li_3_H2O/H_ freqSeemakurthi, Ranga Rohitvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexFrequenciesDFT--239.13624455; eV
Showing results 3853 to 3872 of 63196 < previous   next >