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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_opt	Ronson, Thomas; Rice, Scott; Nelson, David; Greaves, Megan; McVeigh, Nicholas; Munday, Rachel; Sproules, Stephen	Orca; 6.0.1; RELEASE	Geometry optimization TS	DFT	-	-6040.99721750347635; Eh
	12-May-2026	/5c_TS/8-OTf Nidppf_5c_8OTf_B_opt	Ronson, Thomas; Rice, Scott; Nelson, David; Greaves, Megan; McVeigh, Nicholas; Munday, Rachel; Sproules, Stephen	Orca; 6.0.1; RELEASE	Geometry optimization TS	DFT	-	-6040.98754065954017; Eh
	12-May-2026	/5c_TS/8-OTf Nidppf_5c_8OTf_D_opt	Ronson, Thomas; Rice, Scott; Nelson, David; Greaves, Megan; McVeigh, Nicholas; Munday, Rachel; Sproules, Stephen	Orca; 6.0.1; RELEASE	Geometry optimization TS	DFT	-	-6040.99786150182990; Eh
	12-May-2026	/5c_TS/8-OTf Nidppf_5c_8OTf_C_opt	Ronson, Thomas; Rice, Scott; Nelson, David; Greaves, Megan; McVeigh, Nicholas; Munday, Rachel; Sproules, Stephen	Orca; 6.0.1; RELEASE	Geometry optimization TS	DFT	-	-6040.99036236562642; Eh
	12-May-2026	/NiII_initial/2-PyOTf/from_SN Nidppf_SN_2PyOTf_A1_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	-5976.75032754039694; Eh
	12-May-2026	/NiII_initial/2-PyOTf/from_5c Nidppf_5c_2PyOTf_A1_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	-5976.74898132172802; Eh
	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	/NiII_initial/5-OTf/from_SN Nidppf_SN_5OTf_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	-5923.72784202842377; Eh

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