1. Barcelona Supercomputing Center

Browsing by Subject Solvent effects

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Showing results 1 to 20 of 57  next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg5-Jan-2023AA_Pt4_CH2OGarcia, Ricardovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Sep 14 2020 09:34:00) complexGeometry optimizationDFT--634.61414291; eV
thumbnail.jpeg5-Jan-2023AA_Pt4_CH2OHGarcia, Ricardovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Sep 14 2020 09:34:00) complexGeometry optimizationDFT--638.33227983; eV
thumbnail.jpeg5-Jan-2023AA_Pt4_CH3OGarcia, Ricardovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Sep 14 2020 08:52:35) complexSingle pointDFT--638.23657044; eV
thumbnail.jpeg5-Jan-2023AA_Pt4_CH3OHGarcia, Ricardovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Sep 14 2020 08:52:35) complexGeometry optimizationDFT--641.75138893; eV
thumbnail.jpeg5-Jan-2023AA_Pt4_CHOGarcia, Ricardovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 02 2017 14:43:08) complexGeometry optimizationDFT--631.04883030; eV
thumbnail.jpeg5-Jan-2023AA_Pt4_CHOHGarcia, Ricardovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Aug 01 2022 17:30:49) complexSingle pointDFT--632.40502497; eV
thumbnail.jpeg5-Jan-2023AA_Pt4_COGarcia, Ricardovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Sep 14 2020 08:52:35) complexSingle pointDFT--627.56992917; eV
thumbnail.jpeg5-Jan-2023AA_Pt4_COHGarcia, Ricardovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Sep 14 2020 09:34:00) complexGeometry optimizationDFT--630.38806979; eV
thumbnail.jpeg5-Jan-2023AA_Pt4_HGarcia, Ricardovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Sep 14 2020 08:52:35) complexGeometry optimizationDFT--614.35564304; eV
thumbnail.jpeg5-Jan-2023AA_Pt4_H2OGarcia, Ricardovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Aug 01 2022 17:30:49) complexSingle pointDFT--625.34800100; eV
thumbnail.jpeg9-Jun-2023/DCM_FES/1_AuClIPr AuClIPr_opt+freq_dcmNelson, DavidGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRMN156-31+G(D,P) SDD GENECP-1754.34819631; Eh
thumbnail.jpeg9-Jun-2023/DCM_FES/1_AuClIPr AuClIPr_sp_dcmNelson, DavidGaussian; 16; ES64L-G16RevC.01Single point StructureRMN15GENECP-1754.8179159; Eh
thumbnail.jpeg9-Jun-2023/DCM_FES/A_AuClIPr+propyne AuClIPr+propyne_opt+freq_dcmNelson, DavidGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRMN156-31+G(D,P) SDD GENECP-1870.86631188; Eh
thumbnail.jpeg9-Jun-2023/DCM_FES/A_AuClIPr+propyne AuClIPr+propyne_sp_dcmNelson, DavidGaussian; 16; ES64L-G16RevC.01Single point StructureRMN15GENECP-1871.3782555; Eh
thumbnail.jpeg9-Jun-2023/DCM_FES/B_AuIPrpropyne+Cl AuIPrpropyne+Cl_opt+freq_dcmNelson, DavidGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRMN156-31+G(D,P) SDD GENECP-1870.84675385; Eh
thumbnail.jpeg9-Jun-2023/DCM_FES/B_AuIPrpropyne+Cl AuIPrpropyne+Cl_sp_dcmNelson, DavidGaussian; 16; ES64L-G16RevC.01Single point StructureRMN15GENECP-1871.355772; Eh
thumbnail.jpeg9-Jun-2023/DCM_FES/Cl Cl_opt+freq_dcmNelson, DavidGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRMN156-31+G(D,P) GENECP-460.220619511; Eh
thumbnail.jpeg9-Jun-2023/DCM_FES/Cl Cl_sp_dcmNelson, DavidGaussian; 16; ES64L-G16RevC.01Single point StructureRMN15GENECP-460.279817732; Eh
thumbnail.jpeg9-Jun-2023/DCM_FES/G_AuIPrpropyne AuIPrpropyne_opt+freq_dcmNelson, DavidGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRMN156-31+G(D,P) SDD GENECP-1410.60971652; Eh
thumbnail.jpeg9-Jun-2023/DCM_FES/G_AuIPrpropyne AuIPrpropyne_sp_dcmNelson, DavidGaussian; 16; ES64L-G16RevC.01Single point StructureRMN15GENECP-1411.0605785; Eh
Showing results 1 to 20 of 57  next >