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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg12-May-2026/Ni_eta2_complexes/2-PyOTf Nidppf_e2_2PyOTf_B1_optRonson, Thomas; Rice, Scott; Nelson, David; Greaves, Megan; McVeigh, Nicholas; Munday, Rachel; Sproules, StephenOrca; 6.0.1; RELEASEGeometry optimization MinimumDFT--5976.05494959413772; Eh
thumbnail.jpeg12-May-2026/Ni_eta2_complexes/2-PyOTf Nidppf_e2_2PyOTf_A5_optRonson, Thomas; Rice, Scott; Nelson, David; Greaves, Megan; McVeigh, Nicholas; Munday, Rachel; Sproules, StephenOrca; 6.0.1; RELEASEGeometry optimization MinimumDFT--5975.94011897275050; Eh
thumbnail.jpeg12-May-2026/Ni_eta2_complexes/2-PyOTf Nidppf_e2_2PyOTf_B3_optRonson, Thomas; Rice, Scott; Nelson, David; Greaves, Megan; McVeigh, Nicholas; Munday, Rachel; Sproules, StephenOrca; 6.0.1; RELEASEGeometry optimization MinimumDFT--5975.93755716752457; Eh
thumbnail.jpeg12-May-2026/Ni_eta2_complexes/2-PyOTf Nidppf_e2_2PyOTf_A1_optRonson, Thomas; Rice, Scott; Nelson, David; Greaves, Megan; McVeigh, Nicholas; Munday, Rachel; Sproules, StephenOrca; 6.0.1; RELEASEGeometry optimization MinimumDFT--5976.05684995143201; Eh
thumbnail.jpeg12-May-2026/Ni_eta2_complexes/2-PyOTf Nidppf_e2_2PyOTf_A3_optRonson, Thomas; Rice, Scott; Nelson, David; Greaves, Megan; McVeigh, Nicholas; Munday, Rachel; Sproules, StephenOrca; 6.0.1; RELEASEGeometry optimization MinimumDFT--5975.94298520745542; Eh
thumbnail.jpeg12-May-2026/Ni_eta2_complexes/2-PyOTf Nidppf_e2_2PyOTf_B2_optRonson, Thomas; Rice, Scott; Nelson, David; Greaves, Megan; McVeigh, Nicholas; Munday, Rachel; Sproules, StephenOrca; 6.0.1; RELEASEGeometry optimization MinimumDFT--5976.05347183020058; Eh
thumbnail.jpeg12-May-2026/Ni_eta2_complexes/2-PyOTf Nidppf_e2_2PyOTf_A2_optRonson, Thomas; Rice, Scott; Nelson, David; Greaves, Megan; McVeigh, Nicholas; Munday, Rachel; Sproules, StephenOrca; 6.0.1; RELEASEGeometry optimization MinimumDFT--5975.91466722980658; Eh
thumbnail.jpeg12-May-2026/SN_TS/3-PyOTf Nidppf_SN_3PyOTf_B2_spRonson, Thomas; Rice, Scott; Nelson, David; Greaves, Megan; McVeigh, Nicholas; Munday, Rachel; Sproules, StephenOrca; 6.1.0; RELEASESingle pointDFTma-def2-qzvp-5976.67879855007050; Eh
thumbnail.jpeg12-May-2026/SN_TS/6-OTf Nidppf_SN_6OTf_chair_spRonson, Thomas; Rice, Scott; Nelson, David; Greaves, Megan; McVeigh, Nicholas; Munday, Rachel; Sproules, StephenOrca; 6.1.0; RELEASESingle pointDFTma-def2-qzvp-5963.03693607200785; Eh
thumbnail.jpeg12-May-2026/SN_TS/6-OTf Nidppf_SN_6OTf_boat_spRonson, Thomas; Rice, Scott; Nelson, David; Greaves, Megan; McVeigh, Nicholas; Munday, Rachel; Sproules, StephenOrca; 6.1.0; RELEASESingle pointDFTma-def2-qzvp-5963.02918138762925; Eh
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