1. Barcelona Supercomputing Center

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Showing results 1 to 12 of 12
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg26-Sep-2023WD-PO4-B3LYP-D-OPTMalcolm, DanielAMS; 2020.102; r90821Geometry optimizationB3LYP--796.883523; eV
thumbnail.jpeg26-Sep-2023WD-PO4-B3LYP-LFC-OPTMalcolm, DanielAMS; 2021.106; r99350Geometry optimizationB3LYP--851.197642; eV
thumbnail.jpeg26-Sep-2023WD-PO4-B3LYP-SFC-OPTMalcolm, DanielAMS; 2021.106; r99350Geometry optimizationB3LYP--864.330517; eV
thumbnail.jpeg26-Sep-2023WD-PO4-BP86-LFC-OPTMalcolm, DanielAMS; 2021.106; r99350Geometry optimizationBP86--704.094840; eV
thumbnail.jpeg26-Sep-2023WD-PO4-BP86-OPTMalcolm, DanielAMS; 2020.102; r90821Geometry optimizationBP86--716.641903; eV
thumbnail.jpeg26-Sep-2023WD-PO4-PBE-D-SFC-OPTMalcolm, DanielAMS; 2020.102; r90821Geometry optimizationPBE--648.353888; eV
thumbnail.jpeg26-Sep-2023WD-PO4-PBE-DZP-OPTMalcolm, DanielAMS; 2021.106; r99350Geometry optimizationPBE--719.817360; eV
thumbnail.jpeg26-Sep-2023WD-PO4-PBE-LFC-OPTMalcolm, DanielAMS; 2021.106; r99350Geometry optimizationPBE--708.702922; eV
thumbnail.jpeg26-Sep-2023WD-PO4-PBE-QZ4P-OPTMalcolm, DanielAMS; 2021.106; r99350Geometry optimizationPBE--731.188923; eV
thumbnail.jpeg26-Sep-2023WD-PO4-PBE-TZ2P-OPTMalcolm, DanielAMS; 2021.106; r99350Geometry optimizationPBE--732.191888; eV
thumbnail.jpeg26-Sep-2023WD-PO4-PBE0-SFC-OPTMalcolm, DanielAMS; 2021.106; r99350Geometry optimizationPBE0 == Not Default ==--934.117514; eV
thumbnail.jpeg26-Sep-2023WD-PO4-wB97x-OPTMalcolm, DanielAMS; 2021.106; r99350Geometry optimization--1246.823400; eV
Showing results 1 to 12 of 12