1. Barcelona Supercomputing Center

Browsing by Subject Phosphorus

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Showing results 1 to 20 of 138  next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg13-Sep-2025/CN_dppf_pathway/A NiPhNMe2dppf_optNelson, DavidGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRwB97XDDEF2SVP-5131.28038825; Eh
thumbnail.jpeg13-Sep-2025/CN_dppf_pathway/A NiPhNMe2dppf_spNelson, DavidGaussian; 16; ES64L-G16RevC.01Single point StructureRwB97XDDEF2TZVP-5133.6679602; Eh
thumbnail.jpeg13-Sep-2025/CN_dppf_pathway/B Ni_e2-PhNMe2dppf_optNelson, DavidGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRwB97XDDEF2SVP-5131.30045491; Eh
thumbnail.jpeg13-Sep-2025/CN_dppf_pathway/B Ni_e2-PhNMe2dppf_spNelson, DavidGaussian; 16; ES64L-G16RevC.01Single point StructureRwB97XDDEF2TZVP-5133.6646985; Eh
thumbnail.jpeg13-Sep-2025/CN_dppf_pathway/TS-BC TS_3c-CN_RE_dppf_optNelson, DavidGaussian; 16; ES64L-G16RevC.01Geometry optimization TSRwB97XDDEF2SVP-5131.25237057; Eh
thumbnail.jpeg13-Sep-2025/CN_dppf_pathway/TS-BC TS_3c-CN_RE_dppf_spNelson, DavidGaussian; 16; ES64L-G16RevC.01Single point StructureRwB97XDDEF2TZVP-5133.6410104; Eh
thumbnail.jpeg13-Sep-2025/CN_PAdDalPhos_pathway/A-i1 NiNMe2PhPAdDalPhos_i1_optNelson, DavidGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRwB97XDDEF2SVP-3944.49924463; Eh
thumbnail.jpeg13-Sep-2025/CN_PAdDalPhos_pathway/A-i1 NiNMe2PhPAdDalPhos_i1_spNelson, DavidGaussian; 16; ES64L-G16RevC.01Single point StructureRwB97XDDEF2TZVP-3946.7977792; Eh
thumbnail.jpeg13-Sep-2025/CN_PAdDalPhos_pathway/A-i2 NiNMe2PhPAdDalPhos_i2_optNelson, DavidGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRwB97XDDEF2SVP-3944.49924484; Eh
thumbnail.jpeg13-Sep-2025/CN_PAdDalPhos_pathway/A-i2 NiNMe2PhPAdDalPhos_i2_spNelson, DavidGaussian; 16; ES64L-G16RevC.01Single point StructureRwB97XDDEF2TZVP-3946.8164469; Eh
thumbnail.jpeg13-Sep-2025/CN_PAdDalPhos_pathway/B-i1 Ni_e2-PhNMe2PAdDalPhos_i1_optNelson, DavidGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRwB97XDDEF2SVP-3944.52125926; Eh
thumbnail.jpeg13-Sep-2025/CN_PAdDalPhos_pathway/B-i1 Ni_e2-PhNMe2PAdDalPhos_i1_spNelson, DavidGaussian; 16; ES64L-G16RevC.01Single point StructureRwB97XDDEF2TZVP-3946.8379372; Eh
thumbnail.jpeg13-Sep-2025/CN_PAdDalPhos_pathway/B-i2 Ni_e2-PhNMe2PAdDalPhos_i2_optNelson, DavidGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRwB97XDDEF2SVP-3944.52125847; Eh
thumbnail.jpeg13-Sep-2025/CN_PAdDalPhos_pathway/B-i2 Ni_e2-PhNMe2PAdDalPhos_i2_spNelson, DavidGaussian; 16; ES64L-G16RevC.01Single point StructureRwB97XDDEF2TZVP-3946.8379365; Eh
thumbnail.jpeg13-Sep-2025/CN_PAdDalPhos_pathway/TS-AB-i1 TS_3c-CN_RE_PAdDalPhos_i1_optNelson, DavidGaussian; 16; ES64L-G16RevC.01Geometry optimization TSRwB97XDDEF2SVP-3944.47594700; Eh
thumbnail.jpeg13-Sep-2025/CN_PAdDalPhos_pathway/TS-AB-i1 TS_3c-CN_RE_PAdDalPhos_i1_spNelson, DavidGaussian; 16; ES64L-G16RevC.01Single point StructureRwB97XDDEF2TZVP-3946.7950265; Eh
thumbnail.jpeg13-Sep-2025/CN_PAdDalPhos_pathway/TS-AB-i2 TS_3c-CN_RE_PAdDalPhos_i2_optNelson, DavidGaussian; 16; ES64L-G16RevC.01Geometry optimization TSRwB97XDDEF2SVP-3944.47594788; Eh
thumbnail.jpeg13-Sep-2025/CN_PAdDalPhos_pathway/TS-AB-i2 TS_3c-CN_RE_PAdDalPhos_i2_spNelson, DavidGaussian; 16; ES64L-G16RevC.01Single point StructureRwB97XDDEF2TZVP-3946.7950291; Eh
thumbnail.jpeg13-Sep-2025/CN_PhPAdDalPhos_pathway/A-i1 NiNMe2PhPhPAdDalPhos_i1_optNelson, DavidGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRwB97XDDEF2SVP-3865.94071845; Eh
thumbnail.jpeg13-Sep-2025/CN_PhPAdDalPhos_pathway/A-i1 NiNMe2PhPhPAdDalPhos_i1_spNelson, DavidGaussian; 16; ES64L-G16RevC.01Single point StructureRwB97XDDEF2TZVP-3868.1796909; Eh
Showing results 1 to 20 of 138  next >