1. Barcelona Supercomputing Center

Browsing by Subject Density functional calculations

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Showing results 1 to 20 of 1937  next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg26-Sep-2023(0,0,1)_1Mates Torres, Ericvasp; 6.3.0; 20Jan22 (build Feb 3 2022 13:49:53) gamma-onlyN/ADFT--190.92412143; eV
thumbnail.jpeg26-Sep-2023(0,0,1)_2Mates Torres, Ericvasp; 6.3.0; 20Jan22 (build Feb 3 2022 13:49:53) gamma-onlyN/ADFT--93.38671015; eV
thumbnail.jpeg26-Sep-2023(0,1,0)_2Mates Torres, Ericvasp; 6.3.0; 20Jan22 (build Feb 3 2022 13:49:53) gamma-onlyN/ADFT--281.01542565; eV
thumbnail.jpeg26-Sep-2023(0,1,0)_3Mates Torres, Ericvasp; 6.3.0; 20Jan22 (build Feb 3 2022 13:49:53) gamma-onlyN/ADFT--383.46356263; eV
thumbnail.jpeg26-Sep-2023(0,1,1)_3Mates Torres, Ericvasp; 6.3.0; 20Jan22 (build Feb 3 2022 13:49:53) gamma-onlyN/ADFT--278.05091333; eV
thumbnail.jpeg26-Sep-2023(0,1,2)_1Mates Torres, Ericvasp; 6.3.0; 20Jan22 (build Feb 3 2022 13:49:53) gamma-onlyN/ADFT--573.01930345; eV
thumbnail.jpeg26-Sep-2023(0,1,2)_2Mates Torres, Ericvasp; 6.3.0; 20Jan22 (build Feb 3 2022 13:49:53) gamma-onlyN/ADFT--573.01871122; eV
thumbnail.jpeg26-Sep-2023(0,1,2)_3Mates Torres, Ericvasp; 6.3.0; 20Jan22 (build Feb 3 2022 13:49:53) gamma-onlyN/ADFT--572.86082031; eV
thumbnail.jpeg26-Sep-2023(0,1,2)_4Mates Torres, Ericvasp; 6.3.0; 20Jan22 (build Feb 3 2022 13:49:53) gamma-onlyN/ADFT--770.02843591; eV
thumbnail.jpeg26-Sep-2023(0,1,2)_5Mates Torres, Ericvasp; 6.3.0; 20Jan22 (build Feb 3 2022 13:49:53) gamma-onlyN/ADFT--572.86125487; eV
thumbnail.jpeg26-Sep-2023(0,1,3)_3Mates Torres, Ericvasp; 6.3.0; 20Jan22 (build Feb 3 2022 13:49:53) gamma-onlyN/ADFT--957.18466046; eV
thumbnail.jpeg26-Sep-2023(0,3,2)_1Mates Torres, Ericvasp; 6.3.0; 20Jan22 (build Feb 3 2022 13:49:53) gamma-onlyN/ADFT--753.06812282; eV
thumbnail.jpeg29-Nov-202201_Ir-NH2_solvPikulova, PetraGaussian; 16; ES64L-G16RevB.01Geometry optimization MinimumUPBE1PBEGEN-1683.09325779; Eh
thumbnail.jpeg29-Nov-202201_Ir-NH2_vacPikulova, PetraGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumUPBE1PBEGEN-1683.09050833; Eh
thumbnail.jpeg29-Nov-202202_Ir-OH_vacPikulova, PetraGaussian; 16; AS64L-G16RevC.01Geometry optimization MinimumUPBE1PBEGEN-1702.95547650; Eh
thumbnail.jpeg29-Nov-202203_Ir-N3_solvPikulova, PetraGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumUPBE1PBEGEN-1791.27071706; Eh
thumbnail.jpeg29-Nov-202203_Ir-N3_vacPikulova, PetraGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumUPBE1PBEGEN-1791.26655541; Eh
thumbnail.jpeg29-Nov-202204_Ir-F_vacPikulova, PetraGaussian; 16; AS64L-G16RevC.01Geometry optimization MinimumUPBE1PBEGEN-1726.98010546; Eh
thumbnail.jpeg29-Nov-202205_Ir-OH2_vacPikulova, PetraGaussian; 16; AS64L-G16RevC.01Geometry optimization MinimumUPBE1PBEGEN-1703.35332715; Eh
thumbnail.jpeg29-Nov-202206_Ir-Cl_solvPikulova, PetraGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumUPBE1PBEGEN-2087.28249576; Eh
Showing results 1 to 20 of 1937  next >