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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/PhOTf Nidppf_e2_PhOTf_5_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	-5960.63871649207431; Eh
	12-May-2026	/Ni_eta2_complexes/PhOTf Nidppf_e2_PhOTf_6_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	-5960.63798894539104; Eh
	12-May-2026	/Ni_eta2_complexes/PhOTf Nidppf_e2_PhOTf_2_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	-5960.63397894210084; Eh
	12-May-2026	/Ni_eta2_complexes/2-PyOTf Nidppf_e2_2PyOTf_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	-	-5975.94127219612346; Eh
	12-May-2026	/Ni_eta2_complexes/2-PyOTf Nidppf_e2_2PyOTf_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	-5976.69760704337932; Eh
	12-May-2026	/Ni_eta2_complexes/2-PyOTf Nidppf_e2_2PyOTf_B6_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	-5976.69451986046442; Eh
	12-May-2026	/Ni_eta2_complexes/2-PyOTf Nidppf_e2_2PyOTf_B2_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	-5976.69606426280552; Eh
	12-May-2026	/Ni_eta2_complexes/2-PyOTf Nidppf_e2_2PyOTf_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	-	-5976.04843852019803; Eh
	12-May-2026	/Ni_eta2_complexes/2-PyOTf Nidppf_e2_2PyOTf_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	-	-5976.04994417916532; Eh
	12-May-2026	/Ni_eta2_complexes/2-PyOTf Nidppf_e2_2PyOTf_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	-	-5975.94384382124736; Eh

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