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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/7-OTf NiOTfcheptchairdppf_opt	Ronson, Thomas; Rice, Scott; Nelson, David; Greaves, Megan; McVeigh, Nicholas; Munday, Rachel; Sproules, Stephen	Orca; 6.0.1; RELEASE	Geometry optimization Minimum	DFT	-	-6001.72132534013326; Eh
	12-May-2026	/NiII_final/3-PyOTf NiOTf3Pydppf_opt	Ronson, Thomas; Rice, Scott; Nelson, David; Greaves, Megan; McVeigh, Nicholas; Munday, Rachel; Sproules, Stephen	Orca; 6.0.1; RELEASE	Geometry optimization Minimum	DFT	-	-5976.06376736699167; Eh
	12-May-2026	/NiII_final/7-OTf NiOTfcheptboatdppf_opt	Ronson, Thomas; Rice, Scott; Nelson, David; Greaves, Megan; McVeigh, Nicholas; Munday, Rachel; Sproules, Stephen	Orca; 6.0.1; RELEASE	Geometry optimization Minimum	DFT	-	-6001.72176642823069; Eh
	12-May-2026	/NiII_final/2-PyOTf NiOTf2Pydppf_opt	Ronson, Thomas; Rice, Scott; Nelson, David; Greaves, Megan; McVeigh, Nicholas; Munday, Rachel; Sproules, Stephen	Orca; 6.0.1; RELEASE	Geometry optimization Minimum	DFT	-	-5976.07527415866934; Eh
	12-May-2026	/NiII_final/6-OTf NiOTfchexdppf_opt	Ronson, Thomas; Rice, Scott; Nelson, David; Greaves, Megan; McVeigh, Nicholas; Munday, Rachel; Sproules, Stephen	Orca; 6.0.1; RELEASE	Geometry optimization Minimum	DFT	-	-5962.43172539201078; Eh
	12-May-2026	/NiII_final/PhOTf NiOTfPhdppf_opt	Ronson, Thomas; Rice, Scott; Nelson, David; Greaves, Megan; McVeigh, Nicholas; Munday, Rachel; Sproules, Stephen	Orca; 6.0.1; RELEASE	Geometry optimization Minimum	DFT	-	-5960.03399982544943; Eh
	12-May-2026	/SN_TS/8-OTf Nidppf_SN_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	-	-6040.98829542302337; Eh
	12-May-2026	/SN_TS/8-OTf Nidppf_SN_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	-	-6040.98817612656239; Eh
	12-May-2026	/NiII_final/7-OTf NiOTfcheptchairdppf_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	-6002.37325214261000; Eh
	12-May-2026	/NiII_final/7-OTf NiOTfcheptboatdppf_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	-6002.37559754572158; Eh

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