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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/3-PyOTf Nidppf_5c_3PyOTf_B2_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	-5976.67790085487013; Eh
	12-May-2026	/5c_TS/3-PyOTf Nidppf_5c_3PyOTf_B1_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	-5976.67778950347929; Eh
	12-May-2026	/5c_TS/3-PyOTf Nidppf_5c_3PyOTf_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	-5976.67796913808434; Eh
	12-May-2026	/5c_TS/3-PyOTf Nidppf_5c_3PyOTf_A6_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	-5976.67825302811616; Eh
	12-May-2026	/5c_TS/2-PyOTf Nidppf_5c_2PyOTf_B2_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	-5976.68795487431998; Eh
	12-May-2026	/5c_TS/3-PyOTf Nidppf_5c_3PyOTf_B1_opt	Ronson, Thomas; Rice, Scott; Nelson, David; Greaves, Megan; McVeigh, Nicholas; Munday, Rachel; Sproules, Stephen	Orca; 6.0.1; RELEASE	Geometry optimization TS	DFT	-	-5976.02953941238957; Eh
	12-May-2026	/5c_TS/2-PyOTf Nidppf_5c_2PyOTf_B1_opt	Ronson, Thomas; Rice, Scott; Nelson, David; Greaves, Megan; McVeigh, Nicholas; Munday, Rachel; Sproules, Stephen	Orca; 6.0.1; RELEASE	Geometry optimization TS	DFT	-	-5976.06068191733175; Eh
	12-May-2026	/5c_TS/3-PyOTf Nidppf_5c_3PyOTf_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	-	-5976.03274273515126; Eh
	12-May-2026	/5c_TS/3-PyOTf Nidppf_5c_3PyOTf_A6_opt	Ronson, Thomas; Rice, Scott; Nelson, David; Greaves, Megan; McVeigh, Nicholas; Munday, Rachel; Sproules, Stephen	Orca; 6.0.1; RELEASE	Geometry optimization TS	DFT	-	-5976.03174766133998; Eh
	12-May-2026	/5c_TS/2-PyOTf Nidppf_5c_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	-	-5976.02923499322060; Eh

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