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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/8-OTf Nidppf_e2_8OTf_D_opt	Ronson, Thomas; Rice, Scott; Nelson, David; Greaves, Megan; McVeigh, Nicholas; Munday, Rachel; Sproules, Stephen	Orca; 6.0.1; RELEASE	Geometry optimization Minimum	DFT	-	-6041.00762984088396; Eh
	12-May-2026	/SN_TS/3-PyOTf Nidppf_SN_3PyOTf_A1_opt	Ronson, Thomas; Rice, Scott; Nelson, David; Greaves, Megan; McVeigh, Nicholas; Munday, Rachel; Sproules, Stephen	Orca; 6.0.1; RELEASE	Geometry optimization	DFT	-	-5976.00852841808955; Eh
	12-May-2026	/Ni_eta2_complexes/7-OTf Nidppf_e2_7OTf_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	-6002.35143128285199; Eh
	12-May-2026	/Ni_eta2_complexes/8-OTf Nidppf_e2_8OTf_A_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	-6041.65583824055375; Eh
	12-May-2026	/Ni_eta2_complexes/8-OTf Nidppf_e2_8OTf_B_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	-6041.65293159487737; Eh
	12-May-2026	/Ni_eta2_complexes/8-OTf Nidppf_e2_8OTf_C_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	-6041.64832919247328; Eh
	12-May-2026	/SN_TS/3-PyOTf Nidppf_SN_3PyOTf_A1_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	-5976.67849003906758; Eh
	12-May-2026	/SN_TS/3-PyOTf Nidppf_SN_3PyOTf_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	-5976.67879855007050; Eh
	12-May-2026	/SN_TS/3-PyOTf Nidppf_SN_3PyOTf_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	-5976.67169713870862; Eh
	12-May-2026	/SN_TS/6-OTf Nidppf_SN_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	-5963.02918138762925; Eh

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