1. Barcelona Supercomputing Center

Browsing by Author Novotny, Jan

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Showing results 1 to 20 of 47  next >
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
Login required1-Sep-2023Constrained_optimisation_of_PSNovotny, JanGaussian; 09; ES64L-G09RevE.01Geometry optimization StructureRM062XGEN-646.064414801; Eh
Login required1-Sep-2023Constrained_optimisation_of_RS7Novotny, JanGaussian; 09; ES64L-G09RevE.01Geometry optimization StructureRM06GEN-645.837029895; Eh
Login required1-Sep-2023Constrained_optimisation_of_RS8Novotny, JanGaussian; 09; ES64L-G09RevE.01Geometry optimization StructureRM06GEN-645.837029895; Eh
Login required1-Sep-2023Constrained_optimisation_of_TS(RS35)Novotny, JanGaussian; 09; ES64L-G09RevE.01Geometry optimization StructureRM062XGEN-645.989574692; Eh
thumbnail.jpeg21-Feb-2024DMSO_Cl4_optNovotny, JanOrca; 5.0.4; RELEASESingle pointDFTdef2-TZVPP-2775.80579162; Eh
Login required1-Sep-2023EDA-NOCVNovotny, JanGaussian; 09; ES64L-G09RevE.01Geometry optimization StructureRM06GEN-645.837029895; Eh
thumbnail.jpeg21-Feb-2024F_coplanar_RNovotny, JanOrca; 5.0.3; RELEASESingle pointDFTdef2-TZVPP-1515.41996878; Eh
thumbnail.jpeg21-Feb-2024F_coplanar_UNovotny, JanOrca; 5.0.3; RELEASESingle pointDFTdef2-TZVPP-1515.42203637; Eh
thumbnail.jpeg21-Feb-2024F_optNovotny, JanOrca; 5.0.4; RELEASESingle pointDFTdef2-TZVPP-1515.42362525; Eh
thumbnail.jpeg21-Feb-2024F_perp_RNovotny, JanOrca; 5.0.3; RELEASESingle pointDFTdef2-TZVPP-1515.41408586; Eh
Showing results 1 to 20 of 47  next >