1. Barcelona Supercomputing Center

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 21 to 40 of 1937 < previous   next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg29-Nov-202206_Ir-Cl_vacPikulova, PetraGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumUPBE1PBEGEN-2087.27648558; Eh
thumbnail.jpeg29-Nov-202206_Rh-Cl_vacPikulova, PetraGaussian; 16; AS64L-G16RevC.01Geometry optimization MinimumUPBE1PBEGEN-2093.47085881; Eh
thumbnail.jpeg29-Nov-202207_Ir-NH3_solvPikulova, PetraGaussian; 16; ES64L-G16RevB.01Geometry optimization MinimumUPBE1PBEGEN-1683.56285653; Eh
thumbnail.jpeg29-Nov-202207_Ir-NH3_vacPikulova, PetraGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumUPBE1PBEGEN-1683.50978541; Eh
thumbnail.jpeg29-Nov-202208_Ir-Br_vacPikulova, PetraGaussian; 16; AS64L-G16RevC.01Geometry optimization MinimumUPBE1PBEGEN-4201.07570109; Eh
thumbnail.jpeg29-Nov-202209_Ir-CH3_vacPikulova, PetraGaussian; 16; AS64L-G16RevC.01Geometry optimization MinimumUPBE1PBEGEN-1667.01828622; Eh
thumbnail.jpeg26-Sep-2023(1,0,0)_2Mates Torres, Ericvasp; 6.3.0; 20Jan22 (build Feb 3 2022 13:49:53) gamma-onlyN/ADFT--470.48104501; eV
thumbnail.jpeg26-Sep-2023(1,0,1)_1Mates Torres, Ericvasp; 6.3.0; 20Jan22 (build Feb 3 2022 13:49:53) gamma-onlyN/ADFT--375.66532481; eV
thumbnail.jpeg26-Sep-2023(1,0,1)_5Mates Torres, Ericvasp; 6.3.0; 20Jan22 (build Feb 3 2022 13:49:53) gamma-onlyN/ADFT--570.84791578; eV
thumbnail.jpeg26-Sep-2023(1,0,1)_6Mates Torres, Ericvasp; 6.3.0; 20Jan22 (build Feb 3 2022 13:49:53) gamma-onlyN/ADFT--570.61666123; eV
thumbnail.jpeg26-Sep-2023(1,0,1)_7Mates Torres, Ericvasp; 6.3.0; 20Jan22 (build Feb 3 2022 13:49:53) gamma-onlyN/ADFT--375.32865967; eV
thumbnail.jpeg26-Sep-2023(1,1,0)_3Mates Torres, Ericvasp; 6.3.0; 20Jan22 (build Feb 3 2022 13:49:53) gamma-onlyN/ADFT--372.38892426; eV
thumbnail.jpeg26-Sep-2023(1,1,3)_1Mates Torres, Ericvasp; 6.3.0; 20Jan22 (build Feb 3 2022 13:49:53) gamma-onlyN/ADFT--954.97902352; eV
thumbnail.jpeg26-Sep-2023(1,1,3)_2Mates Torres, Ericvasp; 6.3.0; 20Jan22 (build Feb 3 2022 13:49:53) gamma-onlyN/ADFT--954.76759025; eV
thumbnail.jpeg26-Sep-2023(1,2,0)_1Mates Torres, Ericvasp; 6.3.0; 20Jan22 (build Feb 3 2022 13:49:53) gamma-onlyN/ADFT--563.29267728; eV
thumbnail.jpeg26-Sep-2023(1,2,3)_1Mates Torres, Ericvasp; 6.3.0; 20Jan22 (build Feb 3 2022 13:49:53) gamma-onlyN/ADFT--946.86425102; eV
thumbnail.jpeg26-Sep-2023(1,2,3)_2Mates Torres, Ericvasp; 6.3.0; 20Jan22 (build Feb 3 2022 13:49:53) gamma-onlyN/ADFT--940.26806206; eV
thumbnail.jpeg26-Sep-2023(1,3,0)_1Mates Torres, Ericvasp; 6.3.0; 20Jan22 (build Feb 3 2022 13:49:53) gamma-onlyN/ADFT--948.49174729; eV
thumbnail.jpeg16-Jan-20231-red-tKiriakidi, SofiaGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumUB3PW91DEF2SVP-1139.9266952; Eh
thumbnail.jpeg16-Jan-20231-sKiriakidi, SofiaGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumUB3PW91DEF2SVP-1138.7508447; Eh
Showing results 21 to 40 of 1937 < previous   next >