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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	12-May-2026	/NiII_initial/6-OTf/from_SN Nidppf_SN_6OTf_chair_ircr_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	-5963.05295873436353; Eh
	12-May-2026	/NiII_initial/7-OTf/from_5c Nidppf_5c_7OTf_chair_ircr_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	-6002.36301868961345; Eh
	12-May-2026	/NiII_initial/8-OTf/from_SN Nidppf_5c_8OTf_A_ircf_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	-6041.66450584655649; Eh
	12-May-2026	/5c_TS/2-PyOTf Nidppf_5c_2PyOTf_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	-5976.70048042281269; 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/8-OTf/from_SN Nidppf_5c_8OTf_A_ircf_opt	Ronson, Thomas; Rice, Scott; Nelson, David; Greaves, Megan; McVeigh, Nicholas; Munday, Rachel; Sproules, Stephen	Orca; 6.0.1; RELEASE	Geometry optimization Minimum	DFT	-	-6040.99862882550042; Eh
	12-May-2026	/5c_TS/PhOTf Nidppf_5c_PhOTf_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	-5960.63266510903577; Eh
	12-May-2026	/5c_TS/2-PyOTf Nidppf_5c_2PyOTf_A1_opt	Ronson, Thomas; Rice, Scott; Nelson, David; Greaves, Megan; McVeigh, Nicholas; Munday, Rachel; Sproules, Stephen	Orca; 6.0.1; RELEASE	Geometry optimization TS	DFT	-	-5976.03893692248494; Eh
	12-May-2026	/Substrates/PhOTf PhOTf_opt	Ronson, Thomas; Rice, Scott; Nelson, David; Greaves, Megan; McVeigh, Nicholas; Munday, Rachel; Sproules, Stephen	Orca; 6.0.1; RELEASE	Geometry optimization Minimum	DFT	-	-1193.00112658648777; Eh
	12-May-2026	/Ni_eta2_complexes/3-PyOTf Nidppf_e2_3PyOTf_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	-	-5975.93974605568474; Eh

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