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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/6-OTf Nidppf_e2_6OTf_chair_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	-5963.04574029333071; Eh
	12-May-2026	/Ni_eta2_complexes/6-OTf Nidppf_e2_6OTf_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	-5963.03804360535196; Eh
	12-May-2026	/SN_TS/3-PyOTf Nidppf_SN_3PyOTf_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	-5976.67116691397678; Eh
	12-May-2026	/Ni_eta2_complexes/8-OTf Nidppf_e2_8OTf_D_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	-6041.65746939490145; Eh
	12-May-2026	/Ni_eta2_complexes/7-OTf Nidppf_e2_7OTf_chair_opt	Ronson, Thomas; Rice, Scott; Nelson, David; Greaves, Megan; McVeigh, Nicholas; Munday, Rachel; Sproules, Stephen	Orca; 6.0.1; RELEASE	Geometry optimization Minimum	DFT	-	-6001.70512905108080; Eh
	12-May-2026	/Ni_eta2_complexes/7-OTf Nidppf_e2_7OTf_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	-	-6001.70574690418653; Eh
	12-May-2026	/Ni_eta2_complexes/6-OTf Nidppf_e2_6OTf_chair_opt	Ronson, Thomas; Rice, Scott; Nelson, David; Greaves, Megan; McVeigh, Nicholas; Munday, Rachel; Sproules, Stephen	Orca; 6.0.1; RELEASE	Geometry optimization Minimum	DFT	-	-5962.41800399143722; Eh
	12-May-2026	/Ni_eta2_complexes/8-OTf Nidppf_e2_8OTf_C_opt	Ronson, Thomas; Rice, Scott; Nelson, David; Greaves, Megan; McVeigh, Nicholas; Munday, Rachel; Sproules, Stephen	Orca; 6.0.1; RELEASE	Geometry optimization Minimum	DFT	-	-6041.00251528025001; Eh
	12-May-2026	/Ni_eta2_complexes/8-OTf Nidppf_e2_8OTf_A_opt	Ronson, Thomas; Rice, Scott; Nelson, David; Greaves, Megan; McVeigh, Nicholas; Munday, Rachel; Sproules, Stephen	Orca; 6.0.1; RELEASE	Geometry optimization Minimum	DFT	-	-6041.00953242952346; Eh
	12-May-2026	/Ni_eta2_complexes/8-OTf Nidppf_e2_8OTf_B_opt	Ronson, Thomas; Rice, Scott; Nelson, David; Greaves, Megan; McVeigh, Nicholas; Munday, Rachel; Sproules, Stephen	Orca; 6.0.1; RELEASE	Geometry optimization Minimum	DFT	-	-6041.00532040222242; Eh

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