Browsing by Subject Density functional calculations

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Showing results 21 to 40 of 143 < previous   next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
Login required18-Mar-2019Deprotonation_ax_with_triphenylguanidineArtus Suarez, LluisGaussian; 09; ES64L-G09RevD.01Geometry optimization TSRM066-31+G**-1300.01218367; Eh
Login required18-Mar-2019Deprotonation_eq_with_Methyl_formanilideArtus Suarez, LluisGaussian; 09; ES64L-G09RevD.01Geometry optimization TSRM066-31+G**-842.085289019; Eh
Login required18-Mar-2019Deprotonation_eq_with_triphenylguanidineArtus Suarez, LluisGaussian; 09; ES64L-G09RevD.01Geometry optimization TSRM066-31+G**-1300.00812071; Eh
Login required18-Mar-2019Deprotonation_with_diisopropyl-methylphenolArtus Suarez, LluisGaussian; 09; ES64L-G09RevD.01Geometry optimization TSRM066-31+G**-831.820620656; Eh
Login required18-Mar-2019Deprotonation_with_formanilideArtus Suarez, LluisGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRM066-31+G**-650.245134773; Eh
Login required18-Mar-2019Deprotonation_with_methylformanilideArtus Suarez, LluisGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRM066-31+G**-689.534610348; Eh
Login required18-Mar-2019Deprotonation_with_tertbutyl-methylphenolArtus Suarez, LluisGaussian; 09; ES64L-G09RevD.01Single point StructureRM066-31+G**-910.376263463; Eh
Login required18-Mar-2019Deprotonation_with_trimethylphenolArtus Suarez, LluisGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRM066-31+G**-674.685327185; Eh
Login required18-Mar-2019Deprotonation_with_triphenylguanidineArtus Suarez, LluisGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRM066-31+G**-1147.45733171; Eh
Login required18-Mar-2019Deprotonation_with_ureaArtus Suarez, LluisGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRM066-31+G**-474.720111130; Eh
Login required18-Mar-2019DiphenylamideArtus Suarez, LluisGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRM066-31+G**-631.568673208; Eh
Login required18-Mar-2019Direct_ax_proton_transferArtus Suarez, LluisGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRM066-31+G**-402.048355060; Eh
Login required18-Mar-2019Direct_eq_proton_transferArtus Suarez, LluisGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRM066-31+G**-402.047902201; Eh
Login required18-Mar-2019Direct_proton_transferArtus Suarez, LluisGaussian; 09; ES64L-G09RevD.01Geometry optimization TSRM066-31+G**-249.493904735; Eh
Login required1-Jul-2019/dispersion/Co_16/Eo dispersion_Co-16-OCraig, MichaelGaussian; 09; EM64L-G09RevA.02Single point StructureUTPSShLANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN-1764.5726805; Eh
Login required1-Jul-2019/dispersion/Co_16/Eoh dispersion_Co-16-OH-freqCraig, MichaelGaussian; 09; EM64L-G09RevA.02Single point StructureUTPSShLANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN-1765.2503147; Eh
Login required1-Jul-2019/dispersion/Co_16/Eooh dispersion_Co-16-OOH-freqCraig, MichaelGaussian; 09; EM64L-G09RevA.02Single point StructureUTPSShLANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN-1840.3922582; Eh
Login required1-Jul-2019/dispersion/Co_16/Evac dispersion_Co-16-VAC-freqCraig, MichaelGaussian; 09; EM64L-G09RevA.02Single point StructureUTPSShLANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN-1689.4253085; Eh
Login required1-Jul-2019/dispersion/Cu_15/Eo dispersion_Cu-15-OCraig, MichaelGaussian; 09; EM64L-G09RevA.02Single point StructureUTPSShLANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN-1428.7151615; Eh
Login required1-Jul-2019/dispersion/Cu_15/Eoh dispersion_Cu-15-OH-freqCraig, MichaelGaussian; 09; EM64L-G09RevA.02Single point StructureUTPSShLANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN-1429.3983425; Eh