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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	12-May-2026	/Ni_eta2_complexes/3-PyOTf Nidppf_e2_3PyOTf_B5_opt	Ronson, Thomas; Rice, Scott; Nelson, David; Greaves, Megan; McVeigh, Nicholas; Munday, Rachel; Sproules, Stephen	Orca; 6.0.1; RELEASE	Geometry optimization Minimum	DFT	-	-5976.04205783631005; Eh
	12-May-2026	/Ni_eta2_complexes/3-PyOTf Nidppf_e2_3PyOTf_A6_opt	Ronson, Thomas; Rice, Scott; Nelson, David; Greaves, Megan; McVeigh, Nicholas; Munday, Rachel; Sproules, Stephen	Orca; 6.0.1; RELEASE	Geometry optimization Minimum	DFT	-	-5976.04413471305452; Eh
	12-May-2026	/Ni_eta2_complexes/3-PyOTf Nidppf_e2_3PyOTf_B1_opt	Ronson, Thomas; Rice, Scott; Nelson, David; Greaves, Megan; McVeigh, Nicholas; Munday, Rachel; Sproules, Stephen	Orca; 6.0.1; RELEASE	Geometry optimization Minimum	DFT	-	-5976.04662147258568; Eh
	12-May-2026	/Ni_eta2_complexes/3-PyOTf Nidppf_e2_3PyOTf_B4_opt	Ronson, Thomas; Rice, Scott; Nelson, David; Greaves, Megan; McVeigh, Nicholas; Munday, Rachel; Sproules, Stephen	Orca; 6.0.1; RELEASE	Geometry optimization Minimum	DFT	-	-5975.93823826947300; Eh
	12-May-2026	/Ni_eta2_complexes/3-PyOTf Nidppf_e2_3PyOTf_A4_opt	Ronson, Thomas; Rice, Scott; Nelson, David; Greaves, Megan; McVeigh, Nicholas; Munday, Rachel; Sproules, Stephen	Orca; 6.0.1; RELEASE	Geometry optimization Minimum	DFT	-	-5975.93974605568474; Eh
	12-May-2026	/Ni_eta2_complexes/3-PyOTf Nidppf_e2_3PyOTf_B6_opt	Ronson, Thomas; Rice, Scott; Nelson, David; Greaves, Megan; McVeigh, Nicholas; Munday, Rachel; Sproules, Stephen	Orca; 6.0.1; RELEASE	Geometry optimization Minimum	DFT	-	-5975.93273585313545; Eh
	12-May-2026	/Ni_eta2_complexes/PhOTf Nidppf_e2_PhOTf_1_opt	Ronson, Thomas; Rice, Scott; Nelson, David; Greaves, Megan; McVeigh, Nicholas; Munday, Rachel; Sproules, Stephen	Orca; 6.0.1; RELEASE	Geometry optimization Minimum	DFT	-	-5960.00372748810150; Eh
	12-May-2026	/Ni_eta2_complexes/5-OTf Nidppf_e2_5OTf_opt	Ronson, Thomas; Rice, Scott; Nelson, David; Greaves, Megan; McVeigh, Nicholas; Munday, Rachel; Sproules, Stephen	Orca; 6.0.1; RELEASE	Geometry optimization Minimum	DFT	-	-5923.11093586505376; Eh
	12-May-2026	/NiII_initial/7-OTf/from_SN Nidppf_SN_7OTf_chair_ircr_sp	Ronson, Thomas; Rice, Scott; Nelson, David; Greaves, Megan; McVeigh, Nicholas; Munday, Rachel; Sproules, Stephen	Orca; 6.1.0; RELEASE	Single point	DFT	ma-def2-qzvp	-6002.36647259116035; Eh
	12-May-2026	/Ni_eta2_complexes/3-PyOTf Nidppf_e2_3PyOTf_B6_sp	Ronson, Thomas; Rice, Scott; Nelson, David; Greaves, Megan; McVeigh, Nicholas; Munday, Rachel; Sproules, Stephen	Orca; 6.0.1; RELEASE	Single point	DFT	ma-def2-qzvp	-5975.96430209140181; Eh

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