1. UdG

Browsing by Subject Density functional calculations

Jump to: 0-9 A B C D E F G H I J K L M N O P Q R S T U V W X Y Z
or enter first few letters:  
Showing results 80 to 99 of 341 < previous   next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg3-Oct-2019/ACET/SPE C7Artigas, AlbertGaussian; 09; AM64L-G09RevD.01Single point StructureRM06Lcc-pVTZ-802.7570172; Eh
thumbnail.jpeg3-Oct-2019/ACET/SPE C9Artigas, AlbertGaussian; 09; AM64L-G09RevD.01Single point StructureRM06Lcc-pVTZ-725.3037516; Eh
thumbnail.jpeg3-Oct-2019/ACET/SPE PPH3Artigas, AlbertGaussian; 09; AM64L-G09RevD.01Single point StructureRM06Lcc-pVTZ-1036.4227442; Eh
thumbnail.jpeg3-Oct-2019/ACET/SPE WILKINSONArtigas, AlbertGaussian; 09; AM64L-G09RevD.01Single point StructureRM06Lcc-pVTZ-3679.9782441; Eh
thumbnail.jpeg29-Jan-2024alpha_int_2Artigas, AlbertGaussian; 09; ES64L-G09RevE.01Single point Structure---
thumbnail.jpeg29-Jan-2024alpha_int_3Artigas, AlbertGaussian; 09; ES64L-G09RevE.01Single point Structure---
thumbnail.jpeg29-Jan-2024alpha_int_4Artigas, AlbertGaussian; 09; ES64L-G09RevE.01Single point Structure---
thumbnail.jpeg29-Jan-2024alpha_ts_1Artigas, AlbertGaussian; 09; ES64L-G09RevE.01Single point Structure---
thumbnail.jpeg29-Jan-2024alpha_ts_2Artigas, AlbertGaussian; 09; ES64L-G09RevE.01Single point Structure---
thumbnail.jpeg13-Sep-2021azo-endo-RBesalú-Sala, PauGaussian; 16; ES64L-G16RevA.03Single point StructureRB3LYP6-311++G(2D,2P)-1107.4560725; Eh
thumbnail.jpeg13-Sep-2021azo-endo-R-pBesalú-Sala, PauGaussian; 16; ES64L-G16RevA.03Single point StructureRB3LYP6-311++G(2D,2P)-1107.4581694; Eh
thumbnail.jpeg13-Sep-2021azo-endo-TSBesalú-Sala, PauGaussian; 16; ES64L-G16RevA.03Single point StructureRB3LYP6-311++G(2D,2P)-1107.4503404; Eh
thumbnail.jpeg13-Sep-2021azo-endo-TS-pBesalú-Sala, PauGaussian; 16; ES64L-G16RevA.03Single point StructureRB3LYP6-311++G(2D,2P)-1107.4509728; Eh
thumbnail.jpeg13-Sep-2021azo-exo-RBesalú-Sala, PauGaussian; 16; ES64L-G16RevA.03Single point StructureRB3LYP6-311++G(2D,2P)-1107.4596666; Eh
thumbnail.jpeg13-Sep-2021azo-exo-R-pBesalú-Sala, PauGaussian; 16; ES64L-G16RevA.03Single point StructureRB3LYP6-311++G(2D,2P)-1107.453754; Eh
thumbnail.jpeg13-Sep-2021azo-exo-TSBesalú-Sala, PauGaussian; 16; ES64L-G16RevA.03Single point StructureRB3LYP6-311++G(2D,2P)-1107.4531655; Eh
thumbnail.jpeg13-Sep-2021azo-exo-TS-pBesalú-Sala, PauGaussian; 16; ES64L-G16RevA.03Single point StructureRB3LYP6-311++G(2D,2P)-1107.4420854; Eh
thumbnail.jpeg29-Jan-2024beta_int_2Artigas, AlbertGaussian; 09; ES64L-G09RevE.01Single point Structure---
thumbnail.jpeg29-Jan-2024beta_int_3Artigas, AlbertGaussian; 09; ES64L-G09RevE.01Single point Structure---
thumbnail.jpeg29-Jan-2024beta_int_4Artigas, AlbertGaussian; 09; ES64L-G09RevE.01Single point Structure---
Showing results 80 to 99 of 341 < previous   next >