1. Barcelona Supercomputing Center

Browsing by Author McVeigh, Nicholas

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Showing results 1 to 20 of 212  next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg12-May-2026/5c_TS/2-PyOTf Nidppf_5c_2PyOTf_A1_optRonson, Thomas; Rice, Scott; Nelson, David; Greaves, Megan; McVeigh, Nicholas; Munday, Rachel; Sproules, StephenOrca; 6.0.1; RELEASEGeometry optimization TSDFT--5976.03893692248494; Eh
thumbnail.jpeg12-May-2026/5c_TS/2-PyOTf Nidppf_5c_2PyOTf_A1_spRonson, Thomas; Rice, Scott; Nelson, David; Greaves, Megan; McVeigh, Nicholas; Munday, Rachel; Sproules, StephenOrca; 6.1.0; RELEASESingle pointDFTma-def2-qzvp-5976.70048042281269; Eh
thumbnail.jpeg12-May-2026/5c_TS/2-PyOTf Nidppf_5c_2PyOTf_A6_optRonson, Thomas; Rice, Scott; Nelson, David; Greaves, Megan; McVeigh, Nicholas; Munday, Rachel; Sproules, StephenOrca; 6.0.1; RELEASEGeometry optimization TSDFT--5976.02923735068725; Eh
thumbnail.jpeg12-May-2026/5c_TS/2-PyOTf Nidppf_5c_2PyOTf_A6_spRonson, Thomas; Rice, Scott; Nelson, David; Greaves, Megan; McVeigh, Nicholas; Munday, Rachel; Sproules, StephenOrca; 6.1.0; RELEASESingle pointDFTma-def2-qzvp-5976.68796453636605; Eh
thumbnail.jpeg12-May-2026/5c_TS/2-PyOTf Nidppf_5c_2PyOTf_B1_optRonson, Thomas; Rice, Scott; Nelson, David; Greaves, Megan; McVeigh, Nicholas; Munday, Rachel; Sproules, StephenOrca; 6.0.1; RELEASEGeometry optimization TSDFT--5976.06068191733175; Eh
thumbnail.jpeg12-May-2026/5c_TS/2-PyOTf Nidppf_5c_2PyOTf_B1_spRonson, Thomas; Rice, Scott; Nelson, David; Greaves, Megan; McVeigh, Nicholas; Munday, Rachel; Sproules, StephenOrca; 6.1.0; RELEASESingle pointDFTma-def2-qzvp-5976.70025337849074; Eh
thumbnail.jpeg12-May-2026/5c_TS/2-PyOTf Nidppf_5c_2PyOTf_B2_optRonson, Thomas; Rice, Scott; Nelson, David; Greaves, Megan; McVeigh, Nicholas; Munday, Rachel; Sproules, StephenOrca; 6.0.1; RELEASEGeometry optimization TSDFT--5976.02923499322060; Eh
thumbnail.jpeg12-May-2026/5c_TS/2-PyOTf Nidppf_5c_2PyOTf_B2_spRonson, Thomas; Rice, Scott; Nelson, David; Greaves, Megan; McVeigh, Nicholas; Munday, Rachel; Sproules, StephenOrca; 6.1.0; RELEASESingle pointDFTma-def2-qzvp-5976.68795487431998; Eh
thumbnail.jpeg12-May-2026/5c_TS/3-PyOTf Nidppf_5c_3PyOTf_A1_optRonson, Thomas; Rice, Scott; Nelson, David; Greaves, Megan; McVeigh, Nicholas; Munday, Rachel; Sproules, StephenOrca; 6.0.1; RELEASEGeometry optimization TSDFT--5976.03274273515126; Eh
thumbnail.jpeg12-May-2026/5c_TS/3-PyOTf Nidppf_5c_3PyOTf_A1_spRonson, Thomas; Rice, Scott; Nelson, David; Greaves, Megan; McVeigh, Nicholas; Munday, Rachel; Sproules, StephenOrca; 6.1.0; RELEASESingle pointDFTma-def2-qzvp-5976.67796913808434; Eh
thumbnail.jpeg12-May-2026/5c_TS/3-PyOTf Nidppf_5c_3PyOTf_A6_optRonson, Thomas; Rice, Scott; Nelson, David; Greaves, Megan; McVeigh, Nicholas; Munday, Rachel; Sproules, StephenOrca; 6.0.1; RELEASEGeometry optimization TSDFT--5976.03174766133998; Eh
thumbnail.jpeg12-May-2026/5c_TS/3-PyOTf Nidppf_5c_3PyOTf_A6_spRonson, Thomas; Rice, Scott; Nelson, David; Greaves, Megan; McVeigh, Nicholas; Munday, Rachel; Sproules, StephenOrca; 6.1.0; RELEASESingle pointDFTma-def2-qzvp-5976.67825302811616; Eh
thumbnail.jpeg12-May-2026/5c_TS/3-PyOTf Nidppf_5c_3PyOTf_B1_optRonson, Thomas; Rice, Scott; Nelson, David; Greaves, Megan; McVeigh, Nicholas; Munday, Rachel; Sproules, StephenOrca; 6.0.1; RELEASEGeometry optimization TSDFT--5976.02953941238957; Eh
thumbnail.jpeg12-May-2026/5c_TS/3-PyOTf Nidppf_5c_3PyOTf_B1_spRonson, Thomas; Rice, Scott; Nelson, David; Greaves, Megan; McVeigh, Nicholas; Munday, Rachel; Sproules, StephenOrca; 6.1.0; RELEASESingle pointDFTma-def2-qzvp-5976.67778950347929; Eh
thumbnail.jpeg12-May-2026/5c_TS/3-PyOTf Nidppf_5c_3PyOTf_B2_optRonson, Thomas; Rice, Scott; Nelson, David; Greaves, Megan; McVeigh, Nicholas; Munday, Rachel; Sproules, StephenOrca; 6.0.1; RELEASEGeometry optimization TSDFT--5976.03156714422948; Eh
thumbnail.jpeg12-May-2026/5c_TS/3-PyOTf Nidppf_5c_3PyOTf_B2_spRonson, Thomas; Rice, Scott; Nelson, David; Greaves, Megan; McVeigh, Nicholas; Munday, Rachel; Sproules, StephenOrca; 6.1.0; RELEASESingle pointDFTma-def2-qzvp-5976.67790085487013; Eh
thumbnail.jpeg12-May-2026/5c_TS/5-OTf Nidppf_5c_5OTf_optRonson, Thomas; Rice, Scott; Nelson, David; Greaves, Megan; McVeigh, Nicholas; Munday, Rachel; Sproules, StephenOrca; 6.0.1; RELEASEGeometry optimization TSDFT--5923.08724577186149; Eh
thumbnail.jpeg12-May-2026/5c_TS/5-OTf Nidppf_5c_5OTf_spRonson, Thomas; Rice, Scott; Nelson, David; Greaves, Megan; McVeigh, Nicholas; Munday, Rachel; Sproules, StephenOrca; 6.1.0; RELEASESingle pointDFTma-def2-qzvp-5923.71385111409290; Eh
thumbnail.jpeg12-May-2026/5c_TS/6-OTf Nidppf_5c_6OTf_boat_optRonson, Thomas; Rice, Scott; Nelson, David; Greaves, Megan; McVeigh, Nicholas; Munday, Rachel; Sproules, StephenOrca; 6.0.1; RELEASEGeometry optimization TSDFT--5962.39366292793238; Eh
thumbnail.jpeg12-May-2026/5c_TS/6-OTf Nidppf_5c_6OTf_boat_spRonson, Thomas; Rice, Scott; Nelson, David; Greaves, Megan; McVeigh, Nicholas; Munday, Rachel; Sproules, StephenOrca; 6.1.0; RELEASESingle pointDFTma-def2-qzvp-5963.02531666486720; Eh
Showing results 1 to 20 of 212  next >