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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	12-May-2026	/5c_TS/8-OTf Nidppf_5c_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	-6041.64726416683334; Eh
	12-May-2026	/5c_TS/8-OTf Nidppf_5c_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	-6041.64210770091267; Eh
	12-May-2026	/5c_TS/8-OTf Nidppf_5c_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	-6041.64617161328988; Eh
	12-May-2026	/5c_TS/8-OTf Nidppf_5c_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	-6041.63662191667663; Eh
	12-May-2026	/NiII_initial/2-PyOTf/from_5c Nidppf_5c_2PyOTf_A1_ircr_opt	Ronson, Thomas; Rice, Scott; Nelson, David; Greaves, Megan; McVeigh, Nicholas; Munday, Rachel; Sproules, Stephen	Orca; 6.0.1; RELEASE	Geometry optimization Minimum	DFT	-	-5976.06743737089528; Eh
	12-May-2026	/NiII_initial/6-OTf/from_SN Nidppf_SN_6OTf_chair_ircr_opt	Ronson, Thomas; Rice, Scott; Nelson, David; Greaves, Megan; McVeigh, Nicholas; Munday, Rachel; Sproules, Stephen	Orca; 6.0.1; RELEASE	Geometry optimization Minimum	DFT	-	-5962.39756817332091; Eh
	12-May-2026	/NiII_initial/7-OTf/from_5c Nidppf_5c_7OTf_chair_ircr_opt	Ronson, Thomas; Rice, Scott; Nelson, David; Greaves, Megan; McVeigh, Nicholas; Munday, Rachel; Sproules, Stephen	Orca; 6.0.1; RELEASE	Geometry optimization Minimum	DFT	-	-6001.70518231543610; Eh
	12-May-2026	/NiII_initial/5-OTf/from_SN Nidppf_SN_5OTf_ircr_opt	Ronson, Thomas; Rice, Scott; Nelson, David; Greaves, Megan; McVeigh, Nicholas; Munday, Rachel; Sproules, Stephen	Orca; 6.0.1; RELEASE	Geometry optimization Minimum	DFT	-	-5923.08793786580281; Eh
	12-May-2026	/5c_TS/5-OTf Nidppf_5c_5OTf_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	-5923.71385111409290; Eh
	12-May-2026	/5c_TS/3-PyOTf Nidppf_5c_3PyOTf_B2_opt	Ronson, Thomas; Rice, Scott; Nelson, David; Greaves, Megan; McVeigh, Nicholas; Munday, Rachel; Sproules, Stephen	Orca; 6.0.1; RELEASE	Geometry optimization TS	DFT	-	-5976.03156714422948; Eh

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