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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg12-May-2026/Substrates/6-OTf 6OTf_optRonson, Thomas; Rice, Scott; Nelson, David; Greaves, Megan; McVeigh, Nicholas; Munday, Rachel; Sproules, StephenOrca; 6.1.0; RELEASEGeometry optimization MinimumDFT--1195.37846871909915; 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_B5_optRonson, Thomas; Rice, Scott; Nelson, David; Greaves, Megan; McVeigh, Nicholas; Munday, Rachel; Sproules, StephenOrca; 6.0.1; RELEASEGeometry optimization MinimumDFT--5976.04205783631005; Eh
thumbnail.jpeg12-May-2026/Ni_eta2_complexes/3-PyOTf Nidppf_e2_3PyOTf_A6_optRonson, Thomas; Rice, Scott; Nelson, David; Greaves, Megan; McVeigh, Nicholas; Munday, Rachel; Sproules, StephenOrca; 6.0.1; RELEASEGeometry optimization MinimumDFT--5976.04413471305452; Eh
thumbnail.jpeg12-May-2026/Ni_eta2_complexes/3-PyOTf Nidppf_e2_3PyOTf_B1_optRonson, Thomas; Rice, Scott; Nelson, David; Greaves, Megan; McVeigh, Nicholas; Munday, Rachel; Sproules, StephenOrca; 6.0.1; RELEASEGeometry optimization MinimumDFT--5976.04662147258568; Eh
thumbnail.jpeg12-May-2026/Ni_eta2_complexes/3-PyOTf Nidppf_e2_3PyOTf_B4_optRonson, Thomas; Rice, Scott; Nelson, David; Greaves, Megan; McVeigh, Nicholas; Munday, Rachel; Sproules, StephenOrca; 6.0.1; RELEASEGeometry optimization MinimumDFT--5975.93823826947300; Eh
thumbnail.jpeg12-May-2026/Ni_eta2_complexes/3-PyOTf Nidppf_e2_3PyOTf_B6_optRonson, Thomas; Rice, Scott; Nelson, David; Greaves, Megan; McVeigh, Nicholas; Munday, Rachel; Sproules, StephenOrca; 6.0.1; RELEASEGeometry optimization MinimumDFT--5975.93273585313545; Eh
thumbnail.jpeg12-May-2026/Ni_eta2_complexes/3-PyOTf Nidppf_e2_3PyOTf_A5_optRonson, Thomas; Rice, Scott; Nelson, David; Greaves, Megan; McVeigh, Nicholas; Munday, Rachel; Sproules, StephenOrca; 6.0.1; RELEASEGeometry optimization MinimumDFT--5975.93490435104832; Eh
thumbnail.jpeg12-May-2026/Ni_eta2_complexes/3-PyOTf Nidppf_e2_3PyOTf_B2_optRonson, Thomas; Rice, Scott; Nelson, David; Greaves, Megan; McVeigh, Nicholas; Munday, Rachel; Sproules, StephenOrca; 6.0.1; RELEASEGeometry optimization MinimumDFT--5976.04098904763305; Eh
thumbnail.jpeg12-May-2026/Ni_eta2_complexes/3-PyOTf Nidppf_e2_3PyOTf_B3_optRonson, Thomas; Rice, Scott; Nelson, David; Greaves, Megan; McVeigh, Nicholas; Munday, Rachel; Sproules, StephenOrca; 6.0.1; RELEASEGeometry optimization MinimumDFT--5975.91826916413447; Eh
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