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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_final/3-PyOTf NiOTf3Pydppf_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	-5976.74410488820376; Eh
	12-May-2026	/NiII_final/8-OTf NiOTfcoctAdppf_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	-6041.67617304628675; Eh
	12-May-2026	/NiII_final/8-OTf NiOTfcoctBdppf_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	-6041.67789363740940; Eh
	12-May-2026	/NiII_final/8-OTf NiOTfcoctDdppf_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	-6041.67453636711525; Eh
	12-May-2026	/NiII_final/8-OTf NiOTfcoctCdppf_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	-6041.67325878066913; Eh
	12-May-2026	/NiII_final/6-OTf NiOTfchexdppf_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	-5963.07641466469977; Eh
	12-May-2026	/SN_TS/8-OTf Nidppf_SN_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	-6041.63793957263624; Eh
	12-May-2026	/NiII_final/5-OTf NiOTfcpentdppf_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	-5923.75918000141428; Eh
	12-May-2026	/SN_TS/PhOTf Nidppf_SN_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	-5960.63226344174564; Eh
	12-May-2026	/SN_TS/2-PyOTf Nidppf_SN_2PyOTf_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	-	-5976.01949291992969; Eh

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