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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_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	-5976.68411686367654; Eh
	12-May-2026	/Ni_eta2_complexes/3-PyOTf Nidppf_e2_3PyOTf_B4_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	-5976.68719152736867; Eh
	12-May-2026	/Ni_eta2_complexes/3-PyOTf Nidppf_e2_3PyOTf_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	-5976.68879438177828; Eh
	12-May-2026	/Ni_eta2_complexes/PhOTf Nidppf_e2_PhOTf_1_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	-5960.63957912988371; Eh
	12-May-2026	/Ni_eta2_complexes/PhOTf Nidppf_e2_PhOTf_3_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	-5960.63740481815694; Eh
	12-May-2026	/Ni_eta2_complexes/PhOTf Nidppf_e2_PhOTf_4_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	-5960.63600853734806; Eh
	12-May-2026	/Ni_eta2_complexes/2-PyOTf Nidppf_e2_2PyOTf_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	-	-5976.05494959413772; Eh
	12-May-2026	/Ni_eta2_complexes/2-PyOTf Nidppf_e2_2PyOTf_A5_opt	Ronson, Thomas; Rice, Scott; Nelson, David; Greaves, Megan; McVeigh, Nicholas; Munday, Rachel; Sproules, Stephen	Orca; 6.0.1; RELEASE	Geometry optimization Minimum	DFT	-	-5975.94011897275050; Eh
	12-May-2026	/Ni_eta2_complexes/2-PyOTf Nidppf_e2_2PyOTf_A1_opt	Ronson, Thomas; Rice, Scott; Nelson, David; Greaves, Megan; McVeigh, Nicholas; Munday, Rachel; Sproules, Stephen	Orca; 6.0.1; RELEASE	Geometry optimization Minimum	DFT	-	-5976.05684995143201; Eh
	12-May-2026	/Ni_eta2_complexes/2-PyOTf Nidppf_e2_2PyOTf_A3_opt	Ronson, Thomas; Rice, Scott; Nelson, David; Greaves, Megan; McVeigh, Nicholas; Munday, Rachel; Sproules, Stephen	Orca; 6.0.1; RELEASE	Geometry optimization Minimum	DFT	-	-5975.94298520745542; Eh

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