1. Barcelona Supercomputing Center

Browsing by Author Nelson, David

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Showing results 1 to 20 of 905  next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg12-Oct-2021/ArX 2-pyClNelson, DavidGaussian; 16; ES64L-G16RevC.01Single point StructureRM066-311+G(D,P) GENECP-707.7591977; Eh
thumbnail.jpeg12-Oct-2021/ArX 3-pyClNelson, DavidGaussian; 16; ES64L-G16RevC.01Single point StructureRM066-311+G(D,P) GENECP-707.754282; Eh
thumbnail.jpeg12-Oct-2021/ArX 4-pyClNelson, DavidGaussian; 16; ES64L-G16RevC.01Single point StructureRM066-311+G(D,P) GENECP-707.7555548; Eh
thumbnail.jpeg12-Oct-2021/ArX PhClNelson, DavidGaussian; 16; ES64L-G16RevC.01Single point StructureRM066-311+G(D,P) GENECP-691.7159853; Eh
thumbnail.jpeg18-Feb-2026/benzene benzene_optMurphy, John; Tuttle, Tell; Robertson, Craig; Nelson, David; Clark, Kenneth; Tyerman, Seb; Stewart, Alexander; Evans, Laura; Kennedy, Alan; Kolodziejczak, KrystianGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRM062X6-311++G(D,P)-232.200301116; Eh
thumbnail.jpeg18-Feb-2026/benzene benzene_sp-sMurphy, John; Tuttle, Tell; Robertson, Craig; Nelson, David; Clark, Kenneth; Tyerman, Seb; Stewart, Alexander; Evans, Laura; Kennedy, Alan; Kolodziejczak, KrystianGaussian; 16; ES64L-G16RevC.01Single point StructureRM062XGENECP-232.2474267; Eh
thumbnail.jpeg18-Feb-2026/benzyne/p-benzyne p-benzyne_s_optMurphy, John; Tuttle, Tell; Robertson, Craig; Nelson, David; Clark, Kenneth; Tyerman, Seb; Stewart, Alexander; Evans, Laura; Kennedy, Alan; Kolodziejczak, KrystianGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumUM062X6-311++G(D,P)-230.830187725; Eh
thumbnail.jpeg18-Feb-2026/benzyne/p-benzyne p-benzyne_s_sp-sMurphy, John; Tuttle, Tell; Robertson, Craig; Nelson, David; Clark, Kenneth; Tyerman, Seb; Stewart, Alexander; Evans, Laura; Kennedy, Alan; Kolodziejczak, KrystianGaussian; 16; ES64L-G16RevC.01Single point StructureUM062XGENECP-230.8761318; Eh
thumbnail.jpeg18-Feb-2026/benzyne_attack_benzene/p-benzyne_benzene_ts p-benzyne_benzene_product_optMurphy, John; Tuttle, Tell; Robertson, Craig; Nelson, David; Clark, Kenneth; Tyerman, Seb; Stewart, Alexander; Evans, Laura; Kennedy, Alan; Kolodziejczak, KrystianGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumUM062X6-311++G(D,P)-463.066608970; Eh
thumbnail.jpeg18-Feb-2026/benzyne_attack_benzene/p-benzyne_benzene_ts p-benzyne_benzene_product_sp-sMurphy, John; Tuttle, Tell; Robertson, Craig; Nelson, David; Clark, Kenneth; Tyerman, Seb; Stewart, Alexander; Evans, Laura; Kennedy, Alan; Kolodziejczak, KrystianGaussian; 16; ES64L-G16RevC.01Single point StructureUM062XGENECP-463.1580645; Eh
thumbnail.jpeg18-Feb-2026/benzyne_attack_benzene/p-benzyne_benzene_ts p-benzyne_benzene_product_sp-tMurphy, John; Tuttle, Tell; Robertson, Craig; Nelson, David; Clark, Kenneth; Tyerman, Seb; Stewart, Alexander; Evans, Laura; Kennedy, Alan; Kolodziejczak, KrystianGaussian; 16; ES64L-G16RevC.01Single point StructureUM062XGENECP-463.1580372; Eh
thumbnail.jpeg18-Feb-2026/benzyne_attack_benzene/p-benzyne_benzene_ts p-benzyne_benzene_tsMurphy, John; Tuttle, Tell; Robertson, Craig; Nelson, David; Clark, Kenneth; Tyerman, Seb; Stewart, Alexander; Evans, Laura; Kennedy, Alan; Kolodziejczak, KrystianGaussian; 16; ES64L-G16RevC.01Geometry optimization TSUM062X6-311++G(D,P)-463.023455438; Eh
thumbnail.jpeg18-Feb-2026/benzyne_attack_benzene/p-benzyne_benzene_ts p-benzyne_benzene_ts_sp-sMurphy, John; Tuttle, Tell; Robertson, Craig; Nelson, David; Clark, Kenneth; Tyerman, Seb; Stewart, Alexander; Evans, Laura; Kennedy, Alan; Kolodziejczak, KrystianGaussian; 16; ES64L-G16RevC.01Single point StructureUM062XGENECP-463.1155171; Eh
thumbnail.jpeg18-Feb-2026/benzyne_attack_benzene/p-benzyne_benzene_ts p-benzyne_benzene_ts_sp-tMurphy, John; Tuttle, Tell; Robertson, Craig; Nelson, David; Clark, Kenneth; Tyerman, Seb; Stewart, Alexander; Evans, Laura; Kennedy, Alan; Kolodziejczak, KrystianGaussian; 16; ES64L-G16RevC.01Single point StructureUM062XGENECP-463.1128088; Eh
thumbnail.jpeg18-Feb-2026/benzyne_attack_iodobenzene benzyne_attack_iodobenzene_product_optMurphy, John; Tuttle, Tell; Robertson, Craig; Nelson, David; Clark, Kenneth; Tyerman, Seb; Stewart, Alexander; Evans, Laura; Kennedy, Alan; Kolodziejczak, KrystianGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumUM062X6-311++G(D,P) SDD GENECP-473.883001059; Eh
thumbnail.jpeg18-Feb-2026/benzyne_attack_iodobenzene benzyne_attack_iodobenzene_product_sp-sMurphy, John; Tuttle, Tell; Robertson, Craig; Nelson, David; Clark, Kenneth; Tyerman, Seb; Stewart, Alexander; Evans, Laura; Kennedy, Alan; Kolodziejczak, KrystianGaussian; 16; ES64L-G16RevC.01Single point StructureUM062XGENECP-760.2465472; Eh
thumbnail.jpeg18-Feb-2026/benzyne_attack_iodobenzene benzyne_attack_iodobenzene_product_sp-tMurphy, John; Tuttle, Tell; Robertson, Craig; Nelson, David; Clark, Kenneth; Tyerman, Seb; Stewart, Alexander; Evans, Laura; Kennedy, Alan; Kolodziejczak, KrystianGaussian; 16; ES64L-G16RevC.01Single point StructureUM062XGENECP-760.2466049; Eh
thumbnail.jpeg18-Feb-2026/benzyne_attack_iodobenzene benzyne_attack_iodobenzene_ts_optMurphy, John; Tuttle, Tell; Robertson, Craig; Nelson, David; Clark, Kenneth; Tyerman, Seb; Stewart, Alexander; Evans, Laura; Kennedy, Alan; Kolodziejczak, KrystianGaussian; 16; ES64L-G16RevC.01Geometry optimization TSUM062X6-311++G(D,P) SDD GENECP-473.787578019; Eh
thumbnail.jpeg18-Feb-2026/benzyne_attack_iodobenzene benzyne_attack_iodobenzene_ts_sp-sMurphy, John; Tuttle, Tell; Robertson, Craig; Nelson, David; Clark, Kenneth; Tyerman, Seb; Stewart, Alexander; Evans, Laura; Kennedy, Alan; Kolodziejczak, KrystianGaussian; 16; ES64L-G16RevC.01Single point StructureUM062XGENECP-760.143545; Eh
thumbnail.jpeg18-Feb-2026/benzyne_attack_iodobenzene benzyne_attack_iodobenzene_ts_sp-tMurphy, John; Tuttle, Tell; Robertson, Craig; Nelson, David; Clark, Kenneth; Tyerman, Seb; Stewart, Alexander; Evans, Laura; Kennedy, Alan; Kolodziejczak, KrystianGaussian; 16; ES64L-G16RevC.01Single point StructureUM062XGENECP-760.1412825; Eh
Showing results 1 to 20 of 905  next >