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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/2-PyOTf Nidppf_e2_2PyOTf_B3_opt	Ronson, Thomas; Rice, Scott; Nelson, David; Greaves, Megan; McVeigh, Nicholas; Munday, Rachel; Sproules, Stephen	Orca; 6.0.1; RELEASE	Geometry optimization Minimum	DFT	-	-5975.93755716752457; Eh
	12-May-2026	/Ni_eta2_complexes/2-PyOTf Nidppf_e2_2PyOTf_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	-	-5975.94194812896785; Eh
	12-May-2026	/Ni_eta2_complexes/2-PyOTf Nidppf_e2_2PyOTf_B2_opt	Ronson, Thomas; Rice, Scott; Nelson, David; Greaves, Megan; McVeigh, Nicholas; Munday, Rachel; Sproules, Stephen	Orca; 6.0.1; RELEASE	Geometry optimization Minimum	DFT	-	-5976.05347183020058; Eh
	12-May-2026	/Ni_eta2_complexes/6-OTf Nidppf_e2_6OTf_boat_opt	Ronson, Thomas; Rice, Scott; Nelson, David; Greaves, Megan; McVeigh, Nicholas; Munday, Rachel; Sproules, Stephen	Orca; 6.0.1; RELEASE	Geometry optimization Minimum	DFT	-	-5962.40886063009566; Eh
	12-May-2026	/Ni_eta2_complexes/2-PyOTf Nidppf_e2_2PyOTf_A5_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	-5976.70264356752978; Eh
	12-May-2026	/Ni_eta2_complexes/2-PyOTf Nidppf_e2_2PyOTf_B5_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	-5976.70076597176103; Eh
	12-May-2026	/Ni_eta2_complexes/2-PyOTf Nidppf_e2_2PyOTf_A6_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	-5976.69755866309242; Eh
	12-May-2026	/Ni_eta2_complexes/2-PyOTf Nidppf_e2_2PyOTf_B1_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	-5976.69883270089122; Eh
	12-May-2026	/Ni_eta2_complexes/2-PyOTf Nidppf_e2_2PyOTf_B3_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	-5976.69974575736887; Eh
	12-May-2026	/Ni_eta2_complexes/7-OTf Nidppf_e2_7OTf_boat_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	-6002.34529451318849; Eh

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