1. Barcelona Supercomputing Center

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Collection hits:
Collection Name
N-Alkylation_UiO-66
Item hits:
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
Login required12-May-2026PhCHOOrtuño Maqueda, Manuel AngelGaussian; 16; EM64L-G16RevC.01Geometry optimization MinimumRM06LDEF2SVP GEN-345.279421498; Eh
Login required12-May-2026PhNHCH2PhOrtuño Maqueda, Manuel AngelGaussian; 16; EM64L-G16RevC.01Single point MinimumRM06LDEF2SVP GEN-557.492706605; Eh
Login required12-May-2026PhNCHPhOrtuño Maqueda, Manuel AngelGaussian; 16; EM64L-G16RevC.01Single point MinimumRM06LDEF2SVP GEN-556.280170866; Eh
Login required12-May-2026BnOHOrtuño Maqueda, Manuel AngelGaussian; 16; EM64L-G16RevC.01Single point MinimumRM06LDEF2SVP GEN-346.475337439; Eh
Login required12-May-2026PhNH2Ortuño Maqueda, Manuel AngelGaussian; 16; EM64L-G16RevC.01Single point MinimumRM06LDEF2SVP GEN-287.362610590; Eh
Login required12-May-2026H2OOrtuño Maqueda, Manuel AngelGaussian; 16; EM64L-G16RevC.01Single point MinimumRM06LDEF2SVP GEN-76.3500218457; Eh
thumbnail.jpeg12-May-2026/SN_TS/2-PyOTf Nidppf_SN_2PyOTf_B1_optRonson, Thomas; Rice, Scott; Nelson, David; Greaves, Megan; McVeigh, Nicholas; Munday, Rachel; Sproules, StephenOrca; 6.0.1; RELEASEGeometry optimization TSDFT--5976.00046872076018; Eh
thumbnail.jpeg12-May-2026/SN_TS/2-PyOTf Nidppf_SN_2PyOTf_A6_optRonson, Thomas; Rice, Scott; Nelson, David; Greaves, Megan; McVeigh, Nicholas; Munday, Rachel; Sproules, StephenOrca; 6.0.1; RELEASEGeometry optimization TSDFT--5975.94148353170385; Eh
thumbnail.jpeg12-May-2026/SN_TS/2-PyOTf Nidppf_SN_2PyOTf_A1_optRonson, Thomas; Rice, Scott; Nelson, David; Greaves, Megan; McVeigh, Nicholas; Munday, Rachel; Sproules, StephenOrca; 6.0.1; RELEASEGeometry optimization TSDFT--5976.03367170114325; Eh
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