1. Barcelona Supercomputing Center

Browsing by Author Novotny, Jan

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg16-Aug-20221aNovotny, JanADF; 2019Single pointPBE0 == Not Default ==TZ2P-
thumbnail.jpeg16-Aug-20223aNovotny, JanADF; 2019Single pointPBE0 == Not Default ==TZ2P-
thumbnail.jpeg16-Aug-20225aNovotny, JanADF; 2019Single pointPBE0 == Not Default ==TZ2P-
thumbnail.jpeg16-Aug-20225bNovotny, JanADF; 2019Single pointPBE0 == Not Default ==TZ2P-
thumbnail.jpeg21-Feb-2024BH2_NBONovotny, JanGaussian; 16; ES64L-G16RevC.01Single point StructureUPBE1PBEDEF2TZVPP-1441.5904356; Eh
thumbnail.jpeg21-Feb-2024BH2_opt_RNovotny, JanOrca; 5.0.3; RELEASESingle pointDFTdef2-TZVPP-1441.58907063; Eh
thumbnail.jpeg21-Feb-2024BH2_opt_UNovotny, JanOrca; 5.0.3; RELEASESingle pointDFTdef2-TZVPP-1441.59141165; Eh
thumbnail.jpeg21-Feb-2024CH3_optNovotny, JanOrca; 5.0.4; RELEASESingle pointDFTdef2-TZVPP-1455.46550587; Eh
thumbnail.jpeg21-Feb-2024Cl_optNovotny, JanOrca; 5.0.4; RELEASESingle pointDFTdef2-TZVPP-1875.71195414; Eh
thumbnail.jpeg21-Feb-2024CN_optNovotny, JanOrca; 5.0.4; RELEASESingle pointDFTdef2-TZVPP-1508.38508387; Eh
thumbnail.jpeg1-Oct-2025Comp1_CASTEP_RESPECTNovotny, Jan-N/A---
thumbnail.jpeg1-Oct-2025Comp1_CASTEP_ZORANovotny, Jan-N/A---
thumbnail.jpeg1-Oct-2025Comp1_Hg1_ADF_NMRNovotny, JanADF; 2019; 305Single point NMRPBE0 == Not Default ==TZ2P-
thumbnail.jpeg1-Oct-2025Comp1_Hg2_ADF_NMRNovotny, JanADF; 2019; 305Single point NMRPBE0 == Not Default ==TZ2P-
thumbnail.jpeg1-Oct-2025Comp1_Hg3_ADF_NMRNovotny, JanADF; 2019; 305Single point NMRPBE0 == Not Default ==TZ2P-
thumbnail.jpeg1-Oct-2025Comp1_Hg4_ADF_NMRNovotny, JanADF; 2019; 305Single point NMRPBE0 == Not Default ==TZ2P-
thumbnail.jpeg1-Oct-2025Comp2_CASTEPNovotny, Jan-N/A---
thumbnail.jpeg1-Oct-2025Comp2_CASTEP_ZORANovotny, Jan-N/A---
thumbnail.jpeg1-Oct-2025Comp2_Hg1_ADF_NMRNovotny, JanADF; 2019; 305Single point NMRPBE0 == Not Default ==TZ2P-
thumbnail.jpeg1-Oct-2025Comp2_Hg2-4_ADF_NMRNovotny, JanADF; 2019; 305Single point NMRPBE0 == Not Default ==TZ2P-
Showing results 1 to 20 of 69  next >