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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	12-May-2026	/Ni_eta2_complexes/3-PyOTf Nidppf_e2_3PyOTf_A1_opt	Ronson, Thomas; Rice, Scott; Nelson, David; Greaves, Megan; McVeigh, Nicholas; Munday, Rachel; Sproules, Stephen	Orca; 6.0.1; RELEASE	Geometry optimization Minimum	DFT	-	-5975.93969359816219; Eh
	12-May-2026	/Ni_eta2_complexes/3-PyOTf Nidppf_e2_3PyOTf_A2_opt	Ronson, Thomas; Rice, Scott; Nelson, David; Greaves, Megan; McVeigh, Nicholas; Munday, Rachel; Sproules, Stephen	Orca; 6.0.1; RELEASE	Geometry optimization Minimum	DFT	-	-5975.92251082875919; Eh
	12-May-2026	/Ni_eta2_complexes/3-PyOTf Nidppf_e2_3PyOTf_A3_opt	Ronson, Thomas; Rice, Scott; Nelson, David; Greaves, Megan; McVeigh, Nicholas; Munday, Rachel; Sproules, Stephen	Orca; 6.0.1; RELEASE	Geometry optimization Minimum	DFT	-	-5975.94021243668612; Eh
	12-May-2026	/Substrates/8-OTf 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	-1274.27677301612243; Eh
	12-May-2026	/Substrates/8-OTf 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	-1274.28026037177301; Eh
	12-May-2026	/Substrates/8-OTf 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	-1274.27274194444112; Eh
	12-May-2026	/Substrates/8-OTf 8OTf_D_opt	Ronson, Thomas; Rice, Scott; Nelson, David; Greaves, Megan; McVeigh, Nicholas; Munday, Rachel; Sproules, Stephen	Orca; 6.0.1; RELEASE	Geometry optimization Minimum	DFT	-	-1273.98462990374037; Eh
	12-May-2026	/Substrates/8-OTf 8OTf_C_opt	Ronson, Thomas; Rice, Scott; Nelson, David; Greaves, Megan; McVeigh, Nicholas; Munday, Rachel; Sproules, Stephen	Orca; 6.0.1; RELEASE	Geometry optimization Minimum	DFT	-	-1273.98099959507886; Eh
	12-May-2026	/Ni_eta2_complexes/2-PyOTf Nidppf_e2_2PyOTf_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	-	-5976.04843852019803; Eh
	12-May-2026	/Ni_eta2_complexes/2-PyOTf Nidppf_e2_2PyOTf_A6_opt	Ronson, Thomas; Rice, Scott; Nelson, David; Greaves, Megan; McVeigh, Nicholas; Munday, Rachel; Sproules, Stephen	Orca; 6.0.1; RELEASE	Geometry optimization Minimum	DFT	-	-5976.04994417916532; Eh

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