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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg12-May-2026/Ni_eta2_complexes/3-PyOTf Nidppf_e2_3PyOTf_A5_spRonson, Thomas; Rice, Scott; Nelson, David; Greaves, Megan; McVeigh, Nicholas; Munday, Rachel; Sproules, StephenOrca; 6.1.0; RELEASESingle pointDFTma-def2-qzvp-5976.69046857782814; Eh
thumbnail.jpeg12-May-2026/Ni_eta2_complexes/3-PyOTf Nidppf_e2_3PyOTf_A4_spRonson, Thomas; Rice, Scott; Nelson, David; Greaves, Megan; McVeigh, Nicholas; Munday, Rachel; Sproules, StephenOrca; 6.1.0; RELEASESingle pointDFTma-def2-qzvp-5976.68198059827682; Eh
thumbnail.jpeg12-May-2026/Ni_eta2_complexes/3-PyOTf Nidppf_e2_3PyOTf_A6_spRonson, Thomas; Rice, Scott; Nelson, David; Greaves, Megan; McVeigh, Nicholas; Munday, Rachel; Sproules, StephenOrca; 6.1.0; RELEASESingle pointDFTma-def2-qzvp-5976.68912891116724; Eh
thumbnail.jpeg12-May-2026/Ni_eta2_complexes/3-PyOTf Nidppf_e2_3PyOTf_B1_spRonson, Thomas; Rice, Scott; Nelson, David; Greaves, Megan; McVeigh, Nicholas; Munday, Rachel; Sproules, StephenOrca; 6.1.0; RELEASESingle pointDFTma-def2-qzvp-5976.68582983877968; Eh
thumbnail.jpeg12-May-2026/Ni_eta2_complexes/3-PyOTf Nidppf_e2_3PyOTf_A1_spRonson, Thomas; Rice, Scott; Nelson, David; Greaves, Megan; McVeigh, Nicholas; Munday, Rachel; Sproules, StephenOrca; 6.1.0; RELEASESingle pointDFTma-def2-qzvp-5976.69095566186661; Eh
thumbnail.jpeg12-May-2026/Ni_eta2_complexes/3-PyOTf Nidppf_e2_3PyOTf_A2_spRonson, Thomas; Rice, Scott; Nelson, David; Greaves, Megan; McVeigh, Nicholas; Munday, Rachel; Sproules, StephenOrca; 6.1.0; RELEASESingle pointDFTma-def2-qzvp-5976.68037381294289; Eh
thumbnail.jpeg12-May-2026/Ni_eta2_complexes/3-PyOTf Nidppf_e2_3PyOTf_A3_spRonson, Thomas; Rice, Scott; Nelson, David; Greaves, Megan; McVeigh, Nicholas; Munday, Rachel; Sproules, StephenOrca; 6.1.0; RELEASESingle pointDFTma-def2-qzvp-5976.68168249540304; Eh
thumbnail.jpeg12-May-2026/Ni_eta2_complexes/3-PyOTf Nidppf_e2_3PyOTf_B2_spRonson, Thomas; Rice, Scott; Nelson, David; Greaves, Megan; McVeigh, Nicholas; Munday, Rachel; Sproules, StephenOrca; 6.1.0; RELEASESingle pointDFTma-def2-qzvp-5976.68951925727015; Eh
thumbnail.jpeg12-May-2026/Ni_eta2_complexes/5-OTf Nidppf_e2_5OTf_spRonson, Thomas; Rice, Scott; Nelson, David; Greaves, Megan; McVeigh, Nicholas; Munday, Rachel; Sproules, StephenOrca; 6.1.0; RELEASESingle pointDFTma-def2-qzvp-5923.73197574869937; Eh
thumbnail.jpeg12-May-2026/NiII_initial/7-OTf/from_SN Nidppf_SN_7OTf_chair_ircr_optRonson, Thomas; Rice, Scott; Nelson, David; Greaves, Megan; McVeigh, Nicholas; Munday, Rachel; Sproules, StephenOrca; 6.0.1; RELEASEGeometry optimization MinimumDFT--6001.69556607987761; Eh
Results 396871-396880 of 397032 (Search time: 0.231 seconds).