1. Barcelona Supercomputing Center

Browsing by Title

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 296679 to 296698 of 297975 < previous   next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
Login required14-Sep-2021U(bis-imido)Bandeira, NunoADF; 2019Geometry optimizationPBEc revPBExTZP; DZP; SZ-33.95632707; Eh
Login required14-Sep-2021U(O)(imido)Bandeira, NunoADF; 2019Geometry optimizationPBEc revPBExTZP; DZP; SZ-31.15459044; Eh
thumbnail.jpeg18-Sep-2019U_di-imide_complexBandeira, NunoADF; 2017Geometry optimizationDFTTZP; DZP; SZ-33.95245448; Eh
thumbnail.jpeg23-Feb-2022/UiO66-Ce_(I_and_J) I-1Rellán-Piñeiro, Marcosvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Dec 17 2019 10:20:27) gamma-onlyFrequenciesDFT--1678.94702503; eV
thumbnail.jpeg23-Feb-2022/UiO66-Ce_(I_and_J) I-2Rellán-Piñeiro, Marcosvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Dec 17 2019 10:20:27) gamma-onlyFrequenciesDFT--1792.16001871; eV
thumbnail.jpeg23-Feb-2022/UiO66-Ce_(I_and_J) I-5Rellán-Piñeiro, Marcosvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Dec 17 2019 10:20:27) gamma-onlyFrequenciesDFT--1735.52948817; eV
thumbnail.jpeg23-Feb-2022/UiO66-Ce_(I_and_J) I-7Rellán-Piñeiro, Marcosvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Dec 17 2019 10:20:27) gamma-onlyFrequenciesDFT--1704.06280847; eV
thumbnail.jpeg23-Feb-2022/UiO66-Ce_(I_and_J) I-TS2-3Rellán-Piñeiro, Marcosvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Dec 17 2019 10:20:27) gamma-onlyFrequenciesDFT--1791.59925806; eV
thumbnail.jpeg23-Feb-2022/UiO66-Ce_(I_and_J) I-TS5-6Rellán-Piñeiro, Marcosvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Dec 17 2019 10:20:27) gamma-onlyFrequenciesDFT--1734.91901756; eV
thumbnail.jpeg23-Feb-2022/UiO66-Ce_(I_and_J) I-TS6-7Rellán-Piñeiro, Marcosvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Dec 17 2019 10:20:27) gamma-onlyFrequenciesDFT--1734.88561327; eV
thumbnail.jpeg23-Feb-2022/UiO66-Ce_(I_and_J) J-1Rellán-Piñeiro, Marcosvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Dec 17 2019 10:20:27) gamma-onlyFrequenciesDFT--1675.02595016; eV
thumbnail.jpeg23-Feb-2022/UiO66-Ce_(I_and_J) J-2Rellán-Piñeiro, Marcosvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Dec 17 2019 10:20:27) gamma-onlyFrequenciesDFT--1788.36717765; eV
thumbnail.jpeg23-Feb-2022/UiO66-Ce_(I_and_J) J-5Rellán-Piñeiro, Marcosvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Dec 17 2019 10:20:27) gamma-onlyFrequenciesDFT--1731.60333405; eV
thumbnail.jpeg23-Feb-2022/UiO66-Ce_(I_and_J) J-7Rellán-Piñeiro, Marcosvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Dec 17 2019 10:20:27) gamma-onlyFrequenciesDFT--1700.18570357; eV
thumbnail.jpeg23-Feb-2022/UiO66-Ce_(I_and_J) J-TS2-3Rellán-Piñeiro, Marcosvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Dec 17 2019 10:20:27) gamma-onlyFrequenciesDFT--1787.83237895; eV
thumbnail.jpeg23-Feb-2022/UiO66-Ce_(I_and_J) J-TS5-6Rellán-Piñeiro, Marcosvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Dec 17 2019 10:20:27) gamma-onlyFrequenciesDFT--1731.18413961; eV
thumbnail.jpeg23-Feb-2022/UiO66-Ce_(I_and_J) J-TS6-7Rellán-Piñeiro, Marcosvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Dec 17 2019 10:20:27) gamma-onlyFrequenciesDFT--1731.02003246; eV
thumbnail.jpeg23-Feb-2022/UiO66-H_(K_and_L) K-1Rellán-Piñeiro, Marcosvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Dec 17 2019 10:20:27) gamma-onlyFrequenciesDFT--1673.53102073; eV
thumbnail.jpeg23-Feb-2022/UiO66-H_(K_and_L) K-5Rellán-Piñeiro, Marcosvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Dec 17 2019 10:20:27) gamma-onlyFrequenciesDFT--1729.29171502; eV
thumbnail.jpeg23-Feb-2022/UiO66-H_(K_and_L) K-7Rellán-Piñeiro, Marcosvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Dec 17 2019 10:20:27) gamma-onlyFrequenciesDFT--1697.91452140; eV
Showing results 296679 to 296698 of 297975 < previous   next >